Gaussian 09 GINC-KIMIK2156 CBGUSER 000009444 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.10939999999988 0 1 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22246.inp" -scrdir="/scratch/" chk=000009444.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009444 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 12 13 10 24 11 25 14 27 15 13 15 16 15 17 16 17 17 28 29 11 13 18 12 19 14 21 20 22 23 26 1.4445 1.4369 1.4128 0.9723 1.4274 0.9717 1.4168 0.9724 1.2315 1.4351 1.4029 1.3778 1.3801 1.3077 1.2882 1.3805 1.3739 1.0141 1.0141 1.5141 1.519 1.0967 1.5226 1.093 1.5228 1.0959 1.0964 1.0929 1.0949 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 14 13 13 15 15 16 17 17 28 2 2 2 11 11 13 3 3 3 10 10 12 1 1 1 11 11 14 1 1 1 6 6 10 4 4 4 12 12 22 5 5 6 6 6 8 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 13 24 25 27 15 16 16 17 17 28 29 29 11 13 18 13 18 18 10 12 19 12 19 19 11 14 21 14 21 21 6 10 20 10 20 20 12 22 23 22 23 23 6 7 7 8 26 26 8 9 9 109.1438 107.4663 109.0561 107.1556 120.9077 121.5305 117.5618 120.8933 117.3455 121.2299 121.2329 117.5372 112.3156 112.6286 108.4853 101.9745 109.7884 111.5629 110.2897 107.9443 107.747 102.0958 113.8768 114.6944 105.9206 108.1449 106.7536 113.2826 112.4073 109.9533 108.9609 106.5449 108.0916 112.4655 109.2636 111.3662 108.6663 108.3759 108.3144 112.5951 110.2837 108.5013 121.4506 121.1516 117.3978 124.287 116.3768 119.3361 122.5146 119.859 117.6264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 24 24 24 25 25 25 27 27 27 15 15 15 16 16 16 13 13 16 16 13 13 15 15 17 17 15 15 17 17 16 16 28 28 29 29 2 2 2 13 13 13 18 18 18 2 2 2 11 11 11 18 18 18 3 3 3 10 10 10 19 19 19 1 1 1 11 11 11 21 21 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 17 17 16 16 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 14 21 6 10 20 11 13 18 10 12 19 12 22 23 1 10 20 1 10 20 5 7 5 7 8 26 8 26 5 6 8 9 6 26 7 9 7 8 7 8 3 12 19 3 12 19 3 12 19 1 6 20 1 6 20 1 6 20 1 14 21 1 14 21 1 14 21 4 22 23 4 22 23 4 22 23 -12.7705 108.9667 -132.7595 -132.9468 -11.3753 108.4184 174.5915 60.1306 -63.8694 -61.9526 48.8139 173.1972 179.2813 -58.0649 59.4624 -147.7598 94.3423 -29.8619 32.2511 -85.6468 150.1491 0.0261 -179.9876 -179.9844 0.0019 179.9842 -0.1137 -0.0052 179.8969 179.9893 0.003 -0.0052 -179.989 0.0033 -179.8961 0.002 179.9862 179.98 -0.0046 0.0046 -179.98 -43.4187 -157.9482 77.8496 77.3924 -37.1371 -161.3393 -164.2101 81.2604 -42.9419 151.3117 -89.3719 33.6614 30.7187 150.0351 -86.9316 -86.4064 32.9099 155.9432 -84.7247 156.8965 31.4971 31.518 -86.8608 147.7398 155.1718 36.7931 -88.6064 62.4515 -57.6152 -178.9635 179.5339 59.4672 -61.8811 -53.7603 -173.827 64.8247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7278 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.63D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00454 0.00630 0.00876 0.01058 0.01474 0.01595 0.01754 0.02034 0.02043 0.02377 0.02391 0.02569 0.03081 0.03516 0.03861 0.04452 0.04932 0.05134 0.05375 0.05567 0.05908 0.06024 0.06127 0.06305 0.06498 0.06644 0.07470 0.07848 0.08663 0.11228 0.11395 0.13411 0.13519 0.15514 0.15915 0.15926 0.16133 0.16328 0.16869 0.17322 0.18102 0.18236 0.20991 0.22684 0.23468 0.24435 0.24646 0.25121 0.25302 0.27522 0.29812 0.30521 0.30907 0.33760 0.34014 0.34135 0.34272 0.34347 0.34475 0.34567 0.34866 0.37349 0.38487 0.40014 0.42089 0.42764 0.43994 0.45285 0.45294 0.46286 0.46847 0.48533 0.50324 0.51844 0.52866 0.53939 0.59489 0.61836 0.66457 0.88998 RFO step: Lambda=-8.14725749D-08. 1 2 0.00083949 0.00000033 0.00000039 0.00000034 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 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 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 2.82610 2.73469 2.73272 1.90236 2.74660 1.88742 2.77181 1.87051 2.40528 2.83462 2.75228 2.60024 2.60029 2.56370 2.52173 2.65784 2.57733 1.92283 1.92325 2.93518 2.95439 2.09568 2.91157 2.09671 2.90305 2.08032 2.08949 2.10204 2.09964 2.07010 1.90636 1.83533 1.85108 1.91195 2.03096 2.14212 2.10931 2.06594 1.99904 2.07972 2.07950 2.12386 1.90208 1.96609 1.94571 1.79799 1.93299 1.91385 1.91887 1.91067 1.92934 1.79711 1.94256 1.96116 1.82952 1.94131 1.83976 1.96357 1.95124 1.93216 1.90871 1.88217 1.91359 1.95580 1.87550 1.92804 1.87353 1.93142 1.94673 1.93506 1.88488 1.89207 2.06160 2.18953 2.03204 2.14707 2.03310 2.10300 2.21212 2.06335 2.00772 -0.40940 1.71713 -2.47107 -2.08173 0.04916 2.14923 2.94598 0.96190 -1.19831 0.51739 2.47959 -1.63416 2.95939 -1.21002 0.89790 -3.07354 1.12359 -0.99754 0.02562 -2.06044 2.10161 -0.08449 3.06250 3.09869 -0.03751 -3.08557 0.06262 0.01173 -3.12327 -3.10757 0.02819 0.00578 -3.13785 0.02119 -3.12725 -0.03161 3.11196 3.13568 -0.00772 0.00912 -3.13427 -0.61244 -2.64716 1.53135 1.47905 -0.55567 -2.66035 -2.75896 1.48951 -0.61518 2.37117 -1.81046 0.28021 0.32442 2.42597 -1.76654 -1.73426 0.36730 2.45797 -1.44293 2.72835 0.54146 0.59762 -1.51428 2.58201 2.68952 0.57761 -1.60928 0.90058 -1.21089 3.00177 2.94717 0.83569 -1.23483 -1.13876 3.03295 0.96243 -0.00002 -0.00002 0.00005 0.00001 -0.00007 -0.00002 -0.00003 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00022 0.00021 0.00005 -0.00001 -0.00004 -0.00022 -0.00026 -0.00009 -0.00044 -0.00048 -0.00031 0.00014 -0.00011 0.00036 0.00011 0.00015 0.00016 -0.00008 -0.00007 -0.00033 -0.00006 -0.00002 -0.00013 0.00000 -0.00001 0.00005 0.00016 0.00011 0.00000 0.00007 -0.00003 0.00036 0.00022 0.00018 0.00031 0.00017 0.00014 0.00028 0.00015 0.00011 -0.00010 -0.00010 -0.00013 -0.00008 -0.00009 -0.00012 -0.00009 -0.00010 -0.00013 -0.00027 -0.00026 -0.00019 -0.00017 -0.00016 -0.00009 -0.00014 -0.00013 -0.00006 0.00006 0.00009 0.00008 0.00011 0.00013 0.00012 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00009 -0.00005 -0.00003 -0.00006 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00012 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00004 -0.00005 0.00012 -0.00019 0.00026 0.00001 0.00017 -0.00014 -0.00005 -0.00001 -0.00002 -0.00008 0.00003 0.00004 0.00001 0.00013 -0.00002 -0.00006 -0.00007 0.00000 0.00012 -0.00010 0.00000 -0.00002 -0.00012 0.00012 0.00000 -0.00020 0.00004 0.00020 -0.00008 0.00002 -0.00016 -0.00007 0.00008 0.00013 0.00005 -0.00004 -0.00002 0.00003 -0.00001 -0.00014 0.00010 0.00004 0.00004 -0.00008 0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00068 0.00081 0.00075 -0.00094 -0.00092 -0.00096 0.00003 0.00003 -0.00006 0.00005 0.00004 0.00012 0.00037 0.00021 0.00027 -0.00023 -0.00012 -0.00018 -0.00071 -0.00060 -0.00067 -0.00010 -0.00027 0.00038 0.00021 0.00052 -0.00014 0.00002 -0.00064 -0.00031 -0.00013 -0.00018 -0.00018 -0.00030 0.00039 0.00040 0.00040 -0.00017 -0.00018 -0.00004 -0.00004 -0.00057 -0.00049 -0.00056 -0.00045 -0.00037 -0.00044 -0.00051 -0.00044 -0.00051 0.00083 0.00066 0.00079 0.00079 0.00063 0.00075 0.00090 0.00074 0.00086 -0.00026 -0.00013 -0.00025 -0.00018 -0.00005 -0.00017 -0.00027 -0.00015 -0.00027 0.00058 0.00065 0.00061 0.00059 0.00065 0.00061 0.00065 0.00071 0.00067 -0.00004 -0.00007 0.00011 0.00010 -0.00007 0.00003 -0.00006 -0.00001 -0.00001 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-0.00031 -0.00023 -0.00029 -0.00039 0.00073 0.00056 0.00066 0.00071 0.00054 0.00063 0.00080 0.00064 0.00073 -0.00053 -0.00039 -0.00044 -0.00035 -0.00021 -0.00026 -0.00041 -0.00027 -0.00033 0.00065 0.00074 0.00069 0.00069 0.00078 0.00074 0.00064 0.00072 0.00068 2.82605 2.73462 2.73283 1.90246 2.74654 1.88744 2.77175 1.87049 2.40527 2.83459 2.75221 2.60028 2.60029 2.56376 2.52173 2.65788 2.57731 1.92283 1.92325 2.93523 2.95428 2.09572 2.91158 2.09669 2.90311 2.08029 2.08952 2.10206 2.09960 2.07010 1.90645 1.83499 1.85133 1.91198 2.03110 2.14197 2.10930 2.06589 1.99904 2.07965 2.07951 2.12392 1.90208 1.96617 1.94575 1.79795 1.93294 1.91381 1.91904 1.91067 1.92918 1.79709 1.94245 1.96130 1.82961 1.94110 1.83985 1.96369 1.95110 1.93222 1.90852 1.88216 1.91375 1.95591 1.87563 1.92783 1.87352 1.93145 1.94668 1.93486 1.88506 1.89210 2.06164 2.18942 2.03212 2.14707 2.03306 2.10304 2.21213 2.06335 2.00770 -0.40860 1.71800 -2.47019 -2.08270 0.04822 2.14813 2.94618 0.96211 -1.19815 0.51759 2.47985 -1.63383 2.95981 -1.20983 0.89813 -3.07398 1.12321 -0.99782 0.02447 -2.06152 2.10063 -0.08445 3.06212 3.09942 -0.03719 -3.08490 0.06264 0.01167 -3.12398 -3.10820 0.02800 0.00558 -3.13816 0.02090 -3.12688 -0.03116 3.11252 3.13561 -0.00789 0.00916 -3.13433 -0.61265 -2.64743 1.53097 1.47891 -0.55587 -2.66066 -2.75919 1.48922 -0.61557 2.37190 -1.80990 0.28086 0.32512 2.42651 -1.76591 -1.73345 0.36793 2.45870 -1.44345 2.72796 0.54101 0.59728 -1.51449 2.58174 2.68911 0.57734 -1.60961 0.90123 -1.21016 3.00246 2.94786 0.83647 -1.23409 -1.13812 3.03368 0.96311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.004067 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472437e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 12 13 10 24 11 25 14 27 15 13 15 16 15 17 16 17 17 28 29 11 13 18 12 19 14 21 20 22 23 26 1.4955 1.4471 1.4461 1.0067 1.4534 0.9988 1.4668 0.9898 1.2728 1.5 1.4564 1.376 1.376 1.3567 1.3344 1.4065 1.3639 1.0175 1.0177 1.5532 1.5634 1.109 1.5407 1.1095 1.5362 1.1009 1.1057 1.1124 1.1111 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 11 14 13 13 15 15 16 17 17 28 2 2 2 11 11 13 3 3 3 10 10 12 1 1 1 11 11 14 1 1 1 6 6 10 4 4 4 12 12 22 5 5 6 6 6 8 7 7 8 1 2 3 4 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 13 24 25 27 15 16 16 17 17 28 29 29 11 13 18 13 18 18 10 12 19 12 19 19 11 14 21 14 21 21 6 10 20 10 20 20 12 22 23 22 23 23 6 7 7 8 26 26 8 9 9 109.2265 105.1569 106.0589 109.5469 116.3655 122.7344 120.8548 118.3698 114.5364 119.1594 119.1463 121.6885 108.9809 112.6487 111.481 103.0171 110.7523 109.6556 109.9432 109.4731 110.5433 102.9669 111.3003 112.366 104.8239 111.229 105.4107 112.5045 111.7979 110.7048 109.3608 107.8401 109.6407 112.059 107.4583 110.4684 107.3456 110.6623 111.5393 110.8709 107.9956 108.4074 118.1212 125.4506 116.4273 123.018 116.488 120.4929 126.745 118.221 115.0339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 24 24 24 25 25 25 27 27 27 15 15 15 16 16 16 13 13 16 16 13 13 15 15 17 17 15 15 17 17 16 16 28 28 29 29 2 2 2 13 13 13 18 18 18 2 2 2 11 11 11 18 18 18 3 3 3 10 10 10 19 19 19 1 1 1 11 11 11 21 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 17 17 16 16 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 11 14 21 6 10 20 11 13 18 10 12 19 12 22 23 1 10 20 1 10 20 5 7 5 7 8 26 8 26 5 6 8 9 6 26 7 9 7 8 7 8 3 12 19 3 12 19 3 12 19 1 6 20 1 6 20 1 6 20 1 14 21 1 14 21 1 14 21 4 22 23 4 22 23 4 22 -23.4567 98.3843 -141.5817 -119.2745 2.8167 123.1419 168.7922 55.113 -68.6584 29.6442 142.0699 -93.6302 169.5607 -69.3292 51.4457 -176.1007 64.3769 -57.1549 1.4678 -118.0546 120.4135 -4.8407 175.4683 177.5419 -2.1491 -176.7902 3.5879 0.672 -178.95 -178.0505 1.615 0.3311 -179.7856 1.2142 -179.1784 -1.8112 178.3022 179.6611 -0.4421 0.5227 -179.5804 -35.09 -151.6709 87.7396 84.7433 -31.8376 -152.4271 -158.0767 85.3425 -35.2471 135.8579 -103.732 16.0548 18.5876 138.9977 -101.2155 -99.3655 21.0445 140.8313 -82.6737 156.3232 31.0231 34.2413 -86.7618 147.9381 154.098 33.0948 -92.2052 51.5996 -69.379 171.989 168.8601 47.8815 -70.7505 -65.2459 173.7754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.10939999999988 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585972 0.000000 2.998279 2.727369 0.000000 2.804940 5.697669 4.746356 0.000000 4.073590 3.299259 5.001995 6.632171 0.000000 2.337627 3.199822 4.334743 4.470912 2.299476 0.000000 4.655459 4.751817 6.502553 6.559037 2.275906 2.377903 0.000000 3.976890 5.246238 6.461673 4.896141 3.989907 2.357357 2.357204 0.000000 6.108636 6.712878 8.386959 7.237025 4.596716 4.073386 2.320880 2.356307 0.000000 2.369674 1.412809 2.414308 4.295931 3.522974 2.456237 4.514686 4.406495 6.246425 0.000000 2.368861 2.431703 1.427368 3.762815 4.807489 3.609472 5.871506 5.465189 7.516793 1.514139 0.000000 1.444506 3.625875 2.386383 2.388996 5.131152 3.446460 5.821597 4.975275 7.211786 2.361588 1.522593 0.000000 1.436938 2.440266 2.921339 4.025076 2.788459 1.435131 3.706217 3.657571 5.508188 1.519022 2.356786 2.347931 0.000000 2.403273 4.510508 3.724321 1.416770 5.998330 3.959114 6.185564 4.800390 7.138132 3.143921 2.543677 1.522834 3.305419 0.000000 3.597319 3.551113 5.173387 5.864149 1.231543 1.402858 1.380074 2.758366 3.596635 3.340926 4.666725 4.735317 2.468985 5.344816 0.000000 2.721058 4.246741 5.200400 3.944509 3.515696 1.377752 2.675417 1.288157 3.519196 3.253538 4.214918 3.710099 2.454755 3.696948 2.377989 0.000000 4.788231 5.436483 7.017863 6.160097 3.458884 2.699858 1.307680 1.380478 1.373876 4.918752 6.178945 5.904503 4.134876 5.958867 2.338341 2.280084 0.000000 2.862943 2.044840 3.344027 4.191407 3.949557 2.575127 4.434132 3.994891 5.856820 1.096720 2.149370 2.770255 2.175952 2.996770 3.507033 2.973688 4.615191 0.000000 3.326056 2.893525 2.045294 4.068535 5.677502 4.460051 6.647053 6.108427 8.171794 2.197077 1.093037 2.214406 3.343968 2.716703 5.511758 4.915275 6.879556 2.443921 0.000000 2.060401 2.566763 2.858111 4.847884 2.450309 2.073599 3.935133 4.392026 5.975676 2.173234 2.838842 2.985712 1.096365 4.199497 2.587795 3.300845 4.622365 3.061728 3.889259 0.000000 2.049483 4.408975 2.487814 2.598425 5.849031 4.312668 6.673158 5.856957 8.088924 3.294310 2.188963 1.095949 3.139847 2.158518 5.551293 4.605460 6.784980 3.829915 2.776592 3.508299 0.000000 2.672664 4.275846 4.188447 2.043982 5.639551 3.524395 5.561189 4.067512 6.358284 2.927571 2.831101 2.189130 3.200836 1.092879 4.866037 3.075327 5.237050 2.428832 2.957187 4.239674 3.084371 0.000000 3.360211 4.949078 3.931012 2.044723 6.875952 4.936111 7.160008 5.784877 8.102765 3.707498 2.815681 2.161906 4.178579 1.094890 6.292088 4.713846 6.943320 3.518251 2.575439 5.018168 2.529393 1.775551 0.000000 3.944863 0.972256 3.616863 6.149393 2.636800 2.926453 4.035989 4.841685 6.034032 1.940586 3.256560 4.258462 2.602049 5.044086 2.938832 4.016545 4.820003 2.303141 3.758069 2.702514 5.109621 4.651632 5.593247 0.000000 2.640009 2.947110 0.971723 4.779154 4.534904 4.000377 6.114789 6.207442 8.063784 2.604865 1.971630 2.467837 2.581379 3.963072 4.763669 4.960023 6.691008 3.641911 2.853667 2.244259 2.464516 4.443540 4.376324 3.683076 0.000000 2.365608 4.488894 4.973097 2.900820 4.395651 2.105629 3.769088 2.058256 4.411949 3.253659 3.861159 3.089060 2.625508 2.769344 3.355381 1.093816 3.285422 2.909351 4.466073 3.606150 3.956505 2.183588 3.793258 4.479268 4.826182 0.000000 3.677166 6.340255 5.559233 0.972372 7.310341 5.071558 7.012044 5.123931 7.424455 4.938587 4.469432 3.228901 4.787974 1.940477 6.452061 4.339857 6.460833 4.645194 4.609696 5.687271 3.494162 2.261476 2.270478 6.755692 5.673096 3.247700 0.000000 6.504548 7.379431 8.935367 7.247787 5.499666 4.666301 3.242115 2.564629 1.014138 6.780676 7.965628 7.539550 6.076372 7.273583 4.422089 3.843885 2.088249 6.289960 8.562868 6.651296 8.409421 6.462139 8.210746 6.762444 8.649950 4.557988 7.311544 0.000000 6.843691 7.144426 8.971468 8.170864 4.746710 4.693970 2.564684 3.289333 1.014091 6.848905 8.190276 7.987566 6.115257 8.020268 3.941423 4.358438 2.088241 6.518953 8.867049 6.454256 8.859431 7.249142 8.986020 6.377946 8.615871 5.319221 8.398158 1.734298 0.000000 0.7762749 0.3344685 0.2540654 -14.08262 -14.03910 -14.02188 -13.99616 -10.03444 -10.03028 -10.01292 -10.00942 -9.97863 -9.97729 -9.97444 -9.96790 -1.02669 -1.00236 -0.97516 -0.96847 -0.95717 -0.95394 -0.90451 -0.84814 -0.83121 -0.74385 -0.72928 -0.66641 -0.64853 -0.62000 -0.58685 -0.57768 -0.55736 -0.52898 -0.51742 -0.51264 -0.49255 -0.47992 -0.47394 -0.46578 -0.44164 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0.85946 0.94646 0.89922 1.09338 1.02724 1.34726 0.28338 0.28365 0.49763 1.13228 0.85947 0.94473 0.90537 1.21481 1.21945 1.03193 0.44077 0.41557 0.23360 1.13229 0.85951 0.94400 0.90568 1.36013 0.97101 1.13358 0.51793 0.18430 0.40573 1.13245 0.85923 0.97028 0.84379 1.31053 1.05650 1.03830 0.42861 0.22615 0.36631 1.15914 0.83098 0.83453 0.65300 0.99163 1.01205 1.12418 0.10804 0.05865 0.39846 1.15955 0.83049 0.87704 0.68221 1.04026 1.03034 0.93098 0.15458 0.03531 0.27399 1.15957 0.83046 0.87940 0.69433 0.93687 1.13703 0.92303 -0.11417 0.27782 0.30141 1.15907 0.83134 0.82539 0.71866 0.96479 1.01537 1.17344 0.18452 0.20556 0.49888 1.17430 0.81403 0.74491 0.51803 0.92018 0.77764 0.91247 0.11049 0.07462 0.14114 1.17434 0.81404 0.74508 0.53937 0.89341 0.81636 0.88649 0.13136 0.02679 0.12846 1.17438 0.81393 0.75019 0.53953 0.78996 0.91388 0.87982 0.06794 0.03366 0.16886 1.17434 0.81401 0.75214 0.54279 0.78223 0.85735 0.94091 0.01605 0.13931 0.14224 1.17432 0.81418 0.74672 0.59819 0.96229 0.80305 0.86413 0.24303 0.06005 0.12403 1.17435 0.81429 0.79041 0.16347 0.87160 0.87798 0.80670 0.17309 0.07814 0.16909 1.17441 0.81420 0.78695 0.39922 0.96319 0.87146 0.75059 0.06671 0.15174 0.16642 1.17437 0.81434 0.78508 0.22865 0.87188 0.89553 0.79397 0.06255 0.26000 0.18427 0.52154 0.23938 0.51899 0.20587 0.51245 0.17879 0.51486 0.19069 0.52567 0.28390 0.52139 0.26252 0.49182 0.13998 0.49798 0.13686 0.51072 0.19929 0.49866 0.14962 0.48953 0.17346 0.48763 0.16718 0.8032 -6.1003 -3.7927 7.2279 -86.8299 -109.8368 -97.4997 -0.6896 -1.4263 7.6450 11.2256 -11.7813 0.5558 -0.6896 -1.4263 7.6450 156.3465 -62.5642 8.5033 -1.2171 -84.7931 -27.1756 -6.5135 8.5404 -22.2937 -29.3890 -2845.7146 -1313.9487 -307.5629 -106.5373 -73.1554 70.7254 51.2750 -2.6263 -1.0251 -868.9518 -628.4006 -287.0991 64.7624 -1.2878 -11.8470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.10939999999988 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590175 0.000000 3.043108 2.650686 0.000000 2.793617 5.703184 4.856828 0.000000 4.160560 2.722391 4.976210 6.212116 0.000000 2.404891 3.434580 4.549184 4.104012 2.342823 0.000000 4.808682 4.808625 6.664687 6.143584 2.354811 2.408016 0.000000 4.061783 5.748613 6.731841 4.484101 4.121642 2.382257 2.470166 0.000000 6.187346 6.999602 8.560746 6.750661 4.685670 4.034431 2.334637 2.337028 0.000000 2.434060 1.446091 2.462729 4.280826 2.897258 2.540811 4.393040 4.748582 6.327577 0.000000 2.406128 2.442295 1.453440 3.803582 4.426623 3.678556 5.805705 5.697230 7.555905 1.553228 0.000000 1.495505 3.654098 2.445283 2.419715 4.953146 3.448126 5.795732 5.051683 7.185935 2.420819 1.540738 0.000000 1.447133 2.505308 3.093697 3.880377 2.733483 1.500016 3.755895 3.762484 5.531798 1.563395 2.439392 2.399184 0.000000 2.502063 4.582998 3.779324 1.466781 5.541629 3.811373 5.923533 4.812865 6.950824 3.193657 2.558471 1.536228 3.298584 0.000000 3.744434 3.483324 5.322419 5.483030 1.272818 1.456445 1.376016 2.853147 3.587666 3.105087 4.550980 4.691818 2.512311 5.057616 0.000000 2.731930 4.711917 5.434793 3.548067 3.596403 1.375988 2.775389 1.334441 3.527006 3.610061 4.442627 3.763430 2.524994 3.727545 2.463774 0.000000 4.874205 5.710738 7.199907 5.694368 3.547598 2.671372 1.356653 1.406471 1.363862 4.996494 6.221049 5.886160 4.168937 5.775653 2.346905 2.306014 0.000000 3.019910 2.120271 3.396173 4.230530 2.936996 2.561663 4.069213 4.426567 5.866351 1.108985 2.205228 2.886125 2.200095 3.111648 2.973177 3.465820 4.610238 0.000000 3.363538 2.952209 2.115502 4.096495 5.059548 4.440326 6.401663 6.302629 8.093814 2.212605 1.109533 2.214934 3.392513 2.671024 5.215482 5.129151 6.806730 2.431441 0.000000 2.095819 2.545909 3.211857 4.806086 2.668733 2.113726 3.999378 4.345372 5.907718 2.208121 3.043451 3.166752 1.105713 4.292548 2.732316 3.212962 4.578717 3.039407 4.077890 0.000000 2.079279 4.404373 2.538995 2.719514 5.872618 4.363002 6.757030 5.884187 8.092073 3.352489 2.201231 1.100856 3.223992 2.183510 5.643742 4.592438 6.803062 3.940981 2.793451 3.764865 0.000000 2.850242 4.285053 4.145019 2.130777 4.960311 3.382688 5.218960 4.299024 6.248756 2.890640 2.735630 2.194292 3.182101 1.112354 4.447074 3.349493 5.110863 2.443174 2.726228 4.269991 3.107907 0.000000 3.440740 5.103610 3.979146 2.140703 6.408209 4.856774 6.925187 5.871995 7.962002 3.834994 2.871934 2.156190 4.228690 1.111081 6.033642 4.825144 6.811903 3.731160 2.604503 5.175360 2.465814 1.803432 0.000000 3.930017 1.006686 3.561620 6.133365 1.841558 3.157427 4.093703 5.396314 6.374353 1.966177 3.287142 4.294727 2.600854 5.140211 2.822572 4.514110 5.141553 2.398785 3.840148 2.489624 5.111809 4.717992 5.788089 0.000000 3.530737 2.017503 0.998778 5.610620 4.515693 4.571837 6.455755 6.887459 8.515081 2.392182 1.978176 3.203642 3.167146 4.495384 5.084278 5.646938 7.164337 3.365835 2.572443 3.078195 3.463620 4.668417 4.769023 2.912708 0.000000 2.287560 5.050757 5.219540 2.609806 4.447662 2.106636 3.869513 2.112883 4.441316 3.790560 4.237524 3.220157 2.691347 3.088354 3.434531 1.095449 3.326529 3.756243 4.921639 3.454805 3.900604 2.991433 4.182267 5.052998 5.617248 0.000000 3.754997 6.463665 5.686597 0.989829 6.901248 4.804219 6.639211 4.837660 7.003628 5.026614 4.557788 3.286333 4.743862 2.025520 6.113252 4.108672 6.071142 4.807661 4.667475 5.717801 3.570200 2.462937 2.366942 6.884709 6.444757 3.221241 0.000000 6.533255 7.746899 9.101386 6.748709 5.572160 4.596439 3.255558 2.484936 1.017520 6.942667 8.050096 7.509843 6.078290 7.140461 4.403427 3.807271 2.061022 6.468204 8.573696 6.519757 8.363415 6.492481 8.138252 7.194298 9.149222 4.546481 6.899592 0.000000 6.918022 7.302622 9.097592 7.656062 4.805881 4.636033 2.519798 3.271846 1.017738 6.803365 8.136818 7.916861 6.106226 7.745412 3.889458 4.357151 2.061066 6.327115 8.656865 6.389107 8.854985 6.987765 8.741037 6.577462 8.951775 5.338388 7.927204 1.777387 0.000000 0.7616464 0.3414885 0.2518738 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7281 LenP2D= 24380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -905.659122073218 -905.002922469719 0.656199603498 -905.583027248908 -0.580104779189 -903.279574039617 2.303453209291 -905.939275355924 -2.659701316307 -905.992714731590 -0.053439375667 -906.030206077493 -0.037491345903 -906.032556556193 -0.002350478700 -906.032877530566 -0.000320974373 -906.032900444348 -0.000022913782 -906.032903727909 -0.000003283561 -906.032988042031 -0.000084314122 -906.032987910499 0.000000131532 -906.032988281826 -0.000000371328 -906.032988343481 -0.000000061654 -906.032988362249 -0.000000018769 -906.032988363656 -0.000000001407 -906.032988363701 -0.000000000045 -906.032988363692 0.000000000010 -906.032988363719 -0.000000000027 -906.032988364 20 9.036413709539e+02 -4.772143648621e+03 1.637785412225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16017275e-01 -2.40002932e+00 -1.49217318e+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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011457997 -0.007491371 0.022865342 -0.014876386 0.018565094 -0.004863167 -0.026278996 0.016525818 -0.006473363 0.004394296 -0.014275745 0.027532006 -0.020779235 0.046133915 0.009798932 0.009348542 -0.024328624 -0.003140861 0.012232398 0.025819055 0.006019882 0.024579315 -0.039794545 -0.013210979 -0.003196182 -0.005405312 -0.001518557 0.001319583 0.001488294 -0.014035630 -0.007722989 -0.001344683 0.003475805 -0.009160858 -0.027104246 -0.017029136 -0.001726658 0.002360736 0.011122850 -0.011610063 0.006601493 -0.008009406 0.031155788 -0.000946880 0.000011698 -0.035057895 -0.003760931 0.000033553 0.019128752 -0.010096278 -0.003992196 0.004990797 -0.012446222 -0.003778757 -0.003977156 0.000988407 -0.001830702 0.006888249 0.010188193 -0.000727916 -0.006403125 -0.000503002 -0.000420914 0.007896028 0.010219575 -0.010987628 -0.010343676 0.006804142 -0.008741293 0.016563848 0.010973310 0.000167548 0.006522926 0.005190728 0.015527804 0.000682055 0.000467288 0.003497519 0.001048158 -0.017452601 -0.003064687 -0.004960897 -0.004394844 -0.000425936 -0.002114617 0.007019236 0.002198188 0.046133915 0.013732042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.085872820581 -906.085882255151 -0.000009434570 -906.085881936762 0.000000318389 -906.085882421990 -0.000000485228 -906.085882442897 -0.000000020907 -906.085882451646 -0.000000008748 -906.085882452258 -0.000000000613 -906.085882452305 -0.000000000046 -906.085882452316 -0.000000000012 -906.085882452 9 9.022325669773e+02 -4.748271759442e+03 1.627106259404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740418. IVT= 135008 IEndB= 135008 NGot= 2818572288 MDV= 2639539211 LenX= 2639539211 LenY= 2639501134 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792528 -18.783614 -18.769747 -18.759081 -18.757074 -14.082541 -14.045140 -14.025469 -14.010438 -10.046121 -10.036111 -10.012567 -10.006204 -9.978237 -9.972822 -9.972705 -9.972579 -1.000595 -0.978812 -0.953374 -0.947993 -0.940075 -0.923916 -0.893404 -0.834694 -0.831869 -0.732490 -0.706998 -0.652345 -0.633104 -0.615106 -0.572422 -0.560980 -0.539464 -0.508548 -0.501750 -0.495368 -0.480311 -0.476514 -0.461768 -0.451970 -0.439368 -0.423713 -0.417529 -0.411932 -0.394343 -0.386866 -0.371693 -0.359420 -0.353792 -0.335226 -0.324298 -0.310461 -0.299511 -0.288333 -0.282511 -0.251023 -0.245811 -0.244675 -0.236999 -0.234481 -0.233212 -0.223459 -0.222728 -0.090183 -0.059880 0.004383 0.023491 0.043913 0.045064 0.053001 0.054718 0.080876 0.087986 0.096435 0.097664 0.107278 0.113648 0.122522 0.123583 0.132105 0.138945 0.141058 0.149881 0.170158 0.182410 0.194468 0.195698 0.205228 0.211650 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85930 0.94750 0.92293 1.05714 1.15546 1.19531 0.27060 0.33800 0.38304 1.13228 0.85954 0.93718 0.91221 1.13435 0.97828 1.34497 0.37067 0.27092 0.52640 1.13233 0.85946 0.94384 0.91763 1.22060 1.01507 1.20947 0.45643 0.24369 0.44372 1.13237 0.85948 0.94559 0.92176 1.32252 0.97113 1.13884 0.51192 0.21240 0.42595 1.13245 0.85929 0.96211 0.87033 1.25464 1.05185 1.09202 0.42526 0.24699 0.41221 1.15928 0.83092 0.83693 0.68573 0.98641 0.99184 1.09118 0.18030 0.05135 0.39600 1.15966 0.83042 0.88126 0.71468 1.01630 0.99351 0.95153 0.14187 0.03536 0.31701 1.15976 0.83032 0.88848 0.74174 0.92457 1.10027 0.90877 -0.04344 0.27634 0.28514 1.15908 0.83132 0.82723 0.72271 0.97616 1.01157 1.16386 0.19478 0.20122 0.48476 1.17442 0.81407 0.74131 0.55384 0.89582 0.74507 0.91491 0.10855 0.06513 0.18384 1.17442 0.81405 0.74040 0.57749 0.85048 0.83341 0.87442 0.10323 0.03374 0.13668 1.17449 0.81393 0.75172 0.54515 0.79398 0.90067 0.84640 0.11146 0.00625 0.10487 1.17450 0.81399 0.75410 0.55674 0.75269 0.83781 0.92618 0.00693 0.10324 0.13369 1.17440 0.81425 0.74316 0.62033 0.93441 0.77814 0.87662 0.21010 0.07414 0.13742 1.17448 0.81430 0.79192 0.19876 0.86047 0.84936 0.79004 0.10515 0.06120 0.17456 1.17449 0.81420 0.79077 0.43953 0.93423 0.87025 0.74600 0.05839 0.13734 0.16138 1.17447 0.81431 0.78762 0.25510 0.86438 0.88286 0.77393 0.05033 0.23680 0.18853 0.51429 0.24917 0.51495 0.26105 0.50938 0.20018 0.51145 0.20249 0.51572 0.28662 0.51248 0.26997 0.45124 0.15168 0.46727 0.15614 0.49854 0.17615 0.48783 0.15843 0.48563 0.16918 0.48501 0.16696 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 O O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.261685 -0.466783 -0.442234 -0.441966 -0.307143 -0.209954 -0.041602 -0.071959 -0.572723 -0.196960 -0.138292 -0.048931 -0.059852 -0.362964 0.179762 -0.126585 -0.028333 0.236549 0.224002 0.290439 0.286063 0.197657 0.217557 0.397084 0.376592 0.325310 0.353737 0.345191 0.348026 0.00000 6.61048043e-01 -1.93360046e+00 -1.22138043e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6802 -4.9147 -3.1044 6.0510 -86.7515 -101.8807 -99.7091 -2.4343 7.1521 10.9655 9.3623 -5.7670 -3.5953 -2.4343 7.1521 10.9655 170.0655 -24.7698 9.8810 -16.5509 -69.6990 -35.7750 4.6713 5.5480 -7.6871 -6.9576 -2856.3528 -1332.3244 -287.2521 -31.5666 19.9676 114.1134 128.3554 74.5796 30.0043 -786.6134 -641.3853 -293.0314 59.4036 47.0535 44.5292 0 -906.0858825 5.187E-9 2.906E-5 6.9606309,-4.2875941,-2.6730368,-1.8098716,5.3174143,8.1526159 C01 [X(C8H12N4O5)] 0.661048 -1.9336005 -1.2213804 @ 0.000023732 0.000001914 -0.000045757 -0.000039761 0.000060812 -0.000006415 0.000043715 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232.10939999999988 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000009444 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10939999999988 0 1 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15377.inp" -scrdir="/scratch/" chk=000009444-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 000009444 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000274 0.000090 0.082825 0.022253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.8470790585 194 456 194 64 64 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 29 29 29 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 0 232.10939999999988 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590175 0.000000 3.043108 2.650685 0.000000 2.793617 5.703184 4.856828 0.000000 4.160561 2.722392 4.976210 6.212116 0.000000 2.404891 3.434580 4.549184 4.104013 2.342823 0.000000 4.808682 4.808625 6.664687 6.143585 2.354811 2.408016 0.000000 4.061783 5.748613 6.731840 4.484101 4.121641 2.382257 2.470166 0.000000 6.187346 6.999602 8.560745 6.750661 4.685670 4.034430 2.334637 2.337027 0.000000 2.434060 1.446092 2.462729 4.280825 2.897259 2.540810 4.393039 4.748582 6.327577 0.000000 2.406127 2.442294 1.453440 3.803582 4.426624 3.678556 5.805705 5.697229 7.555905 1.553228 0.000000 1.495505 3.654097 2.445283 2.419715 4.953146 3.448126 5.795731 5.051683 7.185935 2.420819 1.540737 0.000000 1.447134 2.505308 3.093697 3.880378 2.733483 1.500015 3.755895 3.762483 5.531797 1.563394 2.439393 2.399184 0.000000 2.502063 4.582997 3.779324 1.466781 5.541629 3.811373 5.923533 4.812865 6.950823 3.193657 2.558471 1.536228 3.298584 0.000000 3.744434 3.483325 5.322419 5.483030 1.272818 1.456444 1.376016 2.853147 3.587666 3.105087 4.550980 4.691817 2.512310 5.057616 0.000000 2.731930 4.711917 5.434792 3.548067 3.596403 1.375988 2.775389 1.334441 3.527006 3.610060 4.442627 3.763429 2.524993 3.727545 2.463774 0.000000 4.874205 5.710738 7.199906 5.694367 3.547598 2.671372 1.356653 1.406470 1.363863 4.996494 6.221048 5.886160 4.168936 5.775652 2.346905 2.306014 0.000000 3.019911 2.120271 3.396173 4.230530 2.936997 2.561664 4.069213 4.426566 5.866351 1.108985 2.205229 2.886125 2.200095 3.111648 2.973177 3.465820 4.610237 0.000000 3.363537 2.952208 2.115502 4.096496 5.059548 4.440325 6.401663 6.302628 8.093814 2.212605 1.109532 2.214934 3.392512 2.671023 5.215481 5.129151 6.806729 2.431440 0.000000 2.095819 2.545909 3.211857 4.806086 2.668733 2.113725 3.999377 4.345371 5.907718 2.208121 3.043451 3.166752 1.105713 4.292548 2.732316 3.212962 4.578717 3.039408 4.077890 0.000000 2.079279 4.404373 2.538996 2.719515 5.872619 4.363002 6.757030 5.884187 8.092072 3.352488 2.201231 1.100856 3.223993 2.183510 5.643742 4.592437 6.803062 3.940981 2.793451 3.764865 0.000000 2.850242 4.285053 4.145020 2.130777 4.960312 3.382688 5.218960 4.299024 6.248756 2.890640 2.735630 2.194292 3.182101 1.112354 4.447073 3.349493 5.110862 2.443174 2.726228 4.269992 3.107907 0.000000 3.440740 5.103609 3.979147 2.140703 6.408209 4.856774 6.925187 5.871995 7.962002 3.834994 2.871934 2.156190 4.228690 1.111081 6.033641 4.825145 6.811902 3.731160 2.604503 5.175361 2.465814 1.803432 0.000000 3.930018 1.006687 3.561620 6.133365 1.841558 3.157426 4.093702 5.396313 6.374353 1.966177 3.287142 4.294727 2.600854 5.140211 2.822572 4.514110 5.141552 2.398784 3.840147 2.489624 5.111809 4.717992 5.788089 0.000000 3.530737 2.017503 0.998778 5.610621 4.515694 4.571837 6.455756 6.887459 8.515082 2.392183 1.978176 3.203642 3.167147 4.495384 5.084278 5.646938 7.164337 3.365835 2.572443 3.078196 3.463620 4.668417 4.769023 2.912709 0.000000 2.287561 5.050757 5.219540 2.609806 4.447662 2.106636 3.869513 2.112883 4.441316 3.790559 4.237524 3.220157 2.691347 3.088354 3.434530 1.095448 3.326528 3.756243 4.921639 3.454805 3.900604 2.991433 4.182267 5.052997 5.617248 0.000000 3.754997 6.463665 5.686597 0.989829 6.901249 4.804219 6.639211 4.837659 7.003627 5.026613 4.557788 3.286334 4.743862 2.025520 6.113251 4.108672 6.071141 4.807661 4.667476 5.717801 3.570200 2.462938 2.366943 6.884709 6.444758 3.221241 0.000000 6.533255 7.746899 9.101385 6.748709 5.572159 4.596438 3.255558 2.484936 1.017520 6.942666 8.050095 7.509843 6.078289 7.140461 4.403427 3.807271 2.061022 6.468203 8.573696 6.519756 8.363414 6.492481 8.138252 7.194298 9.149222 4.546481 6.899591 0.000000 6.918023 7.302622 9.097592 7.656062 4.805881 4.636033 2.519798 3.271846 1.017738 6.803365 8.136818 7.916860 6.106225 7.745412 3.889458 4.357152 2.061066 6.327115 8.656864 6.389106 8.854985 6.987765 8.741037 6.577461 8.951775 5.338388 7.927204 1.777387 0.000000 C8H12N4O5 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 0 232.10939999999988 AuxInfo=1/0/N:14,16,12,11,10,13,17,15,9,8,7,6,4,3,2,5,1/CRV:2.3,7.3,8.3,10.2,11.2,16.1/rA:29OOOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s11;s1s6s10;s4s12;s5s6s7;s6s8;s7s8s9;s10;s11;s13;s12;s14;s14;s2;s3;s16;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7616464 0.3414886 0.2518739 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= 8001 NPrTT= 41434 LenC2= 7281 LenP2D= 24380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -905.748918868944 -905.430814461224 0.318104407720 -905.967442432105 -0.536627970880 -906.015901454896 -0.048459022791 -906.067898726330 -0.051997271435 -906.084121333268 -0.016222606938 -906.085640252127 -0.001518918859 -906.085732138728 -0.000091886601 -906.085756543783 -0.000024405055 -906.085874198913 -0.000117655131 -906.085872948527 0.000001250386 -906.085874745636 -0.000001797109 -906.085874718544 0.000000027092 -906.085874773020 -0.000000054476 -906.085874776610 -0.000000003590 -906.085874776769 -0.000000000159 -906.085874776790 -0.000000000021 -906.085874776765 0.000000000025 -906.085874777 18 9.022326336761e+02 -4.748272134648e+03 1.627106547136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 2.86D+02 6.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 9.22D+01 1.76D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 4.73D-01 7.40D-02. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 2.78D-04 1.13D-03. 73 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 4.50D-08 1.94D-05. 11 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 5.01D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 1.51D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.355 14.343 136.954 5.524 0.492 79.653 297.469 51.409 274.901 18.978 -6.414 136.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1794.100S 2017-04-16T19:44:32.000+02:00 -18.79251 -18.78361 -18.76975 -18.75907 -18.75707 -14.08255 -14.04514 -14.02546 -14.01043 -10.04612 -10.03610 -10.01256 -10.00619 -9.97824 -9.97282 -9.97271 -9.97259 -1.00059 -0.97881 -0.95337 -0.94799 -0.94007 -0.92391 -0.89341 -0.83469 -0.83187 -0.73249 -0.70700 -0.65235 -0.63310 -0.61511 -0.57242 -0.56098 -0.53946 -0.50854 -0.50175 -0.49537 -0.48031 -0.47651 -0.46177 -0.45197 -0.43936 -0.42371 -0.41753 -0.41193 -0.39434 -0.38686 -0.37169 -0.35942 -0.35379 -0.33522 -0.32429 -0.31046 -0.29951 -0.28832 -0.28250 -0.25102 -0.24581 -0.24467 -0.23700 -0.23448 -0.23321 -0.22345 -0.22272 -0.09018 -0.05987 0.00438 0.02350 0.04392 0.04507 0.05301 0.05472 0.08088 0.08800 0.09644 0.09767 0.10728 0.11364 0.12252 0.12359 0.13211 0.13895 0.14106 0.14989 0.17017 0.18241 0.19447 0.19571 0.20525 0.21166 0.21801 0.22800 0.23638 0.23912 0.25119 0.26242 0.27287 0.28583 0.28863 0.30834 0.31389 0.33222 0.33613 0.34474 0.35019 0.35415 0.35913 0.36156 0.36859 0.38030 0.39711 0.40907 0.42061 0.42530 0.44246 0.45982 0.47117 0.48776 0.49316 0.50367 0.50769 0.51754 0.52811 0.54879 0.57289 0.60916 0.61122 0.62696 0.63855 0.64458 0.65923 0.69189 0.71255 0.71893 0.74727 0.76643 0.77981 0.79210 0.79671 0.80828 0.81407 0.82082 0.83412 0.84220 0.88541 0.89991 0.90587 0.92359 0.93050 0.93515 0.95519 0.97140 0.97937 1.00913 1.02365 1.03772 1.04434 1.07690 1.09653 1.10108 1.11845 1.15198 1.15498 1.16612 1.21146 1.25919 1.31369 1.32795 1.34557 1.39507 1.40751 1.51006 1.64423 1.66789 1.71392 1.77407 1.80776 22.34805 22.41237 22.42310 22.43465 22.48916 22.54778 22.59051 22.62196 31.42762 31.44357 31.48801 31.51822 41.45796 41.51715 41.53481 41.55340 41.55854 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 O O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.261786 -0.466752 -0.442258 -0.441921 -0.307189 -0.210304 -0.041648 -0.072039 -0.572727 -0.197452 -0.138009 -0.049290 -0.058979 -0.363085 0.179857 -0.126378 -0.028265 0.236621 0.223970 0.290306 0.286142 0.197690 0.217589 0.397094 0.376594 0.325259 0.353736 0.345199 0.348025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N N C C C C C C C C -0.261786 -0.069658 -0.065663 -0.088185 -0.307189 -0.210304 -0.041648 -0.072039 0.120497 0.039168 0.085961 0.236852 0.231328 0.052193 0.179857 0.198881 -0.028265 0.00000 8.94572447e-01 1.80316951e+00 1.27117156e+00 1.76355054e+02 1.43428947e+01 1.36953854e+02 5.52429111e+00 4.92068027e-01 7.96528677e+01 -9.4205 -0.0009 -0.0009 -0.0003 9.4487 13.1071 35.6740 57.4049 65.9398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6174 57.3772 65.9281 93.1197 121.3049 165.8626 174.8033 192.4934 201.0328 262.8642 272.3786 285.5845 305.5770 318.3117 359.4716 371.0093 389.4310 443.3482 484.4239 525.5805 539.4684 559.2099 562.9772 570.6181 587.4805 607.1885 672.7582 720.4659 725.9249 733.5121 759.2230 775.5354 805.7088 837.9635 875.3401 896.3740 961.4093 972.9253 981.5207 985.8023 1018.6487 1030.7509 1042.6062 1061.0895 1072.5726 1078.6341 1104.6459 1178.8325 1195.3253 1205.7138 1225.8741 1240.4689 1248.4230 1255.2161 1278.5553 1317.1762 1323.3696 1334.4511 1339.4110 1353.5186 1382.9427 1389.7094 1413.5741 1416.4869 1467.1202 1487.0934 1552.2869 1611.3576 1632.1855 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