Gaussian 09 GINC-KIMIK2034 CBGUSER 000254320 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19799999999987 0 1 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2748.inp" -scrdir="/scratch/" chk=000254320.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254320 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 9 25 8 10 26 7 11 8 12 6 7 21 22 8 23 24 11 13 12 14 15 16 17 27 18 28 19 29 20 30 19 31 20 32 33 34 1.4225 1.4098 1.0021 1.417 1.4047 1.015 1.3468 1.4114 1.3502 1.4085 1.5378 1.4899 1.1179 1.11 1.4908 1.113 1.1162 1.4388 1.4048 1.4418 1.4067 1.4075 1.4088 1.3859 1.0851 1.3842 1.085 1.385 1.0882 1.3837 1.088 1.4195 1.0901 1.421 1.0893 1.0898 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 7 7 9 8 8 10 7 8 6 6 6 7 7 21 5 5 5 8 8 23 1 1 3 2 2 4 1 1 11 2 2 12 3 3 9 4 4 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 25 25 10 26 26 11 12 7 21 22 21 22 22 8 23 24 23 24 24 3 5 5 4 6 6 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 106.6733 127.4977 125.829 106.465 126.5783 126.8677 106.427 105.8874 112.2002 109.8688 109.4523 109.0284 111.1668 104.8646 112.6544 110.8934 109.5589 109.6181 108.4419 105.3895 111.6847 121.8056 126.5087 112.2244 122.8049 124.9602 105.7802 132.4757 121.7441 105.9123 132.4757 121.6114 109.4347 130.5723 119.9929 109.5082 130.6058 119.886 116.8619 121.2489 121.8892 116.9865 120.9483 122.0652 117.7058 120.033 122.2612 117.8399 119.7789 122.3813 121.8805 119.6795 118.44 121.8821 119.7501 118.3678 121.8149 119.7696 118.4155 121.7939 119.852 118.3541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 25 25 7 7 25 25 10 10 26 26 8 8 26 26 11 11 7 7 12 12 8 8 7 7 7 21 21 21 22 22 22 6 6 21 21 22 22 5 5 23 23 24 24 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 9 9 4 4 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 11 11 8 8 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 5 3 5 11 13 11 13 4 6 4 6 12 14 12 14 1 5 9 15 2 6 10 16 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 2 4 2 4 2 4 3 15 3 15 17 27 17 27 4 16 4 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 -0.0695 179.5722 179.9293 -0.429 0.1108 -179.9048 -179.888 0.0964 -0.4755 -179.3497 -177.2216 3.9042 0.5212 -179.7708 177.255 -3.037 -0.0043 -179.6255 0.0762 179.9851 0.2104 179.0558 0.1323 -179.8944 95.4825 -27.7988 -143.716 -25.9778 -149.2591 94.8237 -140.618 96.1007 -19.8165 120.1917 -60.2225 -117.8675 61.7183 -2.7461 176.8397 -61.0175 120.2542 62.9713 -115.757 177.544 -1.1844 -0.1176 179.9622 179.8959 -0.0242 -179.9461 0.0536 0.0362 -179.9641 -0.4172 179.6062 179.8357 -0.1409 -179.587 0.4 0.0833 -179.9297 -179.9007 0.0519 0.0001 179.9527 -179.8631 0.1494 0.1079 -179.8797 -0.0256 179.9833 179.9746 -0.0165 0.0007 179.9923 -179.9861 0.0055 0.0104 179.9944 -179.941 0.043 -0.0263 179.9872 179.9609 -0.0256 0.0026 -179.9816 179.9939 0.0096 -0.0298 179.9569 179.9785 -0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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= 11026 NPrTT= 57078 LenC2= 9372 LenP2D= 30387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00345 0.00650 0.01392 0.01406 0.01455 0.01645 0.01709 0.01744 0.01772 0.01782 0.01968 0.01978 0.02031 0.02039 0.02068 0.02070 0.02137 0.02143 0.02147 0.02156 0.02185 0.02187 0.02406 0.03370 0.04060 0.04245 0.04647 0.05343 0.05755 0.06104 0.09536 0.09792 0.13130 0.14937 0.15405 0.15942 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16023 0.16289 0.21583 0.22003 0.22024 0.22517 0.22606 0.23476 0.24037 0.24550 0.24569 0.24896 0.25027 0.26334 0.26377 0.27059 0.31477 0.31992 0.32280 0.32413 0.32723 0.33800 0.34754 0.34825 0.34867 0.34940 0.35008 0.35037 0.35224 0.35299 0.35367 0.35390 0.37667 0.39911 0.41156 0.41243 0.41504 0.41778 0.41951 0.42556 0.43274 0.43930 0.44100 0.44150 0.45073 0.47019 0.47242 0.47649 0.47728 0.47919 0.52616 0.54568 0.97575 RFO step: Lambda=-7.01862813D-08. 1 2 0.00032278 0.00000029 0.00000039 0.00000038 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 A59 A60 A61 A62 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.64435 2.65556 1.92481 2.63821 2.64158 1.98093 2.54948 2.67167 2.55187 2.67430 2.94762 2.84951 2.09355 2.09210 2.84441 2.09338 2.08463 2.71211 2.66309 2.72518 2.66710 2.66915 2.67168 2.66750 2.06889 2.66761 2.06944 2.66476 2.06742 2.66549 2.06832 2.69434 2.06976 2.69634 2.07124 2.06952 2.07080 1.89124 2.18609 2.20586 1.87226 2.11263 2.29674 1.85437 1.82490 2.00843 1.89764 1.89207 1.91187 1.88937 1.85865 2.00917 1.90145 1.89861 1.92708 1.85030 1.87185 1.93878 2.12939 2.21492 1.97296 2.14053 2.16958 1.82696 2.31887 2.13735 1.83366 2.31840 2.13112 1.91342 2.27336 2.09640 1.92097 2.26766 2.09455 2.03571 2.13485 2.11263 2.04108 2.12881 2.11329 2.05550 2.10632 2.12136 2.06013 2.09955 2.12350 2.12128 2.08143 2.08047 2.12140 2.08224 2.07955 2.12013 2.08510 2.07796 2.11809 2.08673 2.07837 -0.00265 3.12523 3.13600 -0.01930 0.00408 3.14126 -3.13453 0.00265 -0.00241 -3.12865 -3.09069 0.06625 0.00520 -3.13588 3.08572 -0.05537 -0.00004 -3.12710 0.00268 -3.13965 -0.00159 3.12436 0.00494 -3.14122 1.37365 -0.80146 -2.83665 -0.77779 -2.95290 1.29509 -2.79169 1.31638 -0.71881 2.42244 -0.73514 -1.71689 1.40871 0.30313 -2.85446 -0.93420 2.22448 1.22744 -1.89706 -3.03381 0.12488 -0.00419 3.13805 3.14123 0.00029 -3.13738 0.00468 -0.00084 3.14121 -0.00639 3.13925 3.13476 -0.00278 -3.13990 0.00104 0.00228 -3.13997 -3.14049 0.00208 0.00030 -3.14032 -3.13528 0.00698 0.00136 -3.13957 0.00083 -3.14090 -3.14122 0.00024 -0.00048 3.14052 -3.14143 -0.00043 -0.00031 3.14141 3.14030 -0.00117 0.00040 -3.14083 3.14131 0.00008 -0.00027 3.14120 3.14146 -0.00026 -0.00086 3.14037 3.14133 -0.00063 0.00001 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00004 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00007 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00005 0.00000 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-0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00023 0.00024 0.00044 -0.00036 -0.00024 -0.00058 -0.00045 -0.00075 -0.00046 0.00022 0.00050 0.00097 0.00008 -0.00014 -0.00102 0.00032 0.00011 -0.00055 -0.00011 0.00016 -0.00012 0.00047 0.00016 -0.00078 -0.00097 -0.00086 -0.00069 -0.00087 -0.00076 -0.00048 -0.00067 -0.00056 0.00070 0.00093 0.00057 0.00081 0.00042 0.00066 0.00011 0.00042 0.00032 0.00063 0.00018 0.00049 0.00056 0.00017 0.00046 0.00007 -0.00022 -0.00008 -0.00008 0.00006 -0.00091 -0.00064 -0.00014 0.00013 0.00086 0.00071 -0.00015 -0.00030 -0.00050 -0.00034 -0.00002 0.00014 0.00031 0.00021 -0.00002 -0.00013 0.00005 0.00008 -0.00009 -0.00006 0.00007 -0.00006 0.00022 0.00009 -0.00001 0.00006 -0.00017 -0.00011 -0.00005 -0.00008 0.00005 0.00003 -0.00001 -0.00008 -0.00004 -0.00011 0.00003 0.00005 0.00016 0.00018 2.64445 2.65552 1.92482 2.63815 2.64155 1.98088 2.54940 2.67159 2.55197 2.67426 2.94750 2.84938 2.09360 2.09210 2.84437 2.09339 2.08464 2.71213 2.66311 2.72518 2.66713 2.66917 2.67171 2.66749 2.06890 2.66759 2.06946 2.66475 2.06743 2.66547 2.06833 2.69438 2.06976 2.69639 2.07124 2.06952 2.07080 1.89119 2.18617 2.20583 1.87227 2.11261 2.29669 1.85440 1.82486 2.00875 1.89745 1.89208 1.91174 1.88943 1.85856 2.00933 1.90151 1.89853 1.92710 1.85020 1.87177 1.93879 2.12929 2.21501 1.97296 2.14086 2.16926 1.82698 2.31885 2.13735 1.83366 2.31838 2.13114 1.91342 2.27338 2.09639 1.92099 2.26768 2.09451 2.03572 2.13480 2.11266 2.04109 2.12877 2.11333 2.05551 2.10630 2.12137 2.06015 2.09951 2.12352 2.12127 2.08146 2.08046 2.12139 2.08225 2.07955 2.12013 2.08510 2.07796 2.11809 2.08673 2.07836 -0.00262 3.12546 3.13625 -0.01885 0.00372 3.14103 -3.13511 0.00220 -0.00315 -3.12912 -3.09047 0.06675 0.00617 -3.13580 3.08558 -0.05639 0.00028 -3.12698 0.00213 -3.13976 -0.00143 3.12424 0.00541 -3.14106 1.37287 -0.80243 -2.83751 -0.77847 -2.95378 1.29433 -2.79218 1.31571 -0.71937 2.42314 -0.73422 -1.71632 1.40951 0.30356 -2.85380 -0.93410 2.22490 1.22776 -1.89643 -3.03363 0.12537 -0.00363 3.13823 -3.14150 0.00036 -3.13760 0.00460 -0.00093 3.14127 -0.00730 3.13861 3.13462 -0.00266 -3.13904 0.00175 0.00213 -3.14027 -3.14099 0.00174 0.00028 -3.14017 -3.13497 0.00719 0.00133 -3.13969 0.00088 -3.14081 -3.14131 0.00018 -0.00041 3.14046 -3.14121 -0.00034 -0.00032 3.14147 3.14012 -0.00127 0.00034 -3.14091 3.14136 0.00011 -0.00028 3.14112 3.14142 -0.00037 -0.00083 3.14042 3.14148 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.001351 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584609e-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 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 9 25 8 10 26 7 11 8 12 6 7 21 22 8 23 24 11 13 12 14 15 16 17 27 18 28 19 29 20 30 19 31 20 32 33 34 1.3993 1.4053 1.0186 1.3961 1.3979 1.0483 1.3491 1.4138 1.3504 1.4152 1.5598 1.5079 1.1079 1.1071 1.5052 1.1078 1.1031 1.4352 1.4092 1.4421 1.4114 1.4125 1.4138 1.4116 1.0948 1.4116 1.0951 1.4101 1.094 1.4105 1.0945 1.4258 1.0953 1.4268 1.0961 1.0951 1.0958 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 9 8 8 10 7 8 6 6 6 7 7 21 5 5 5 8 8 23 1 1 3 2 2 4 1 1 11 2 2 12 3 3 9 4 4 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 25 25 10 26 26 11 12 7 21 22 21 22 22 8 23 24 23 24 24 3 5 5 4 6 6 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 108.3598 125.2537 126.3862 107.2726 121.0447 131.5936 106.2477 104.5589 115.0748 108.7266 108.4078 109.542 108.2527 106.4928 115.1169 108.9452 108.7824 110.4137 106.0143 107.2492 111.0839 122.0053 126.9055 113.0425 122.6431 124.3081 104.6772 132.8613 122.4611 105.0612 132.8345 122.1043 109.6309 130.2541 120.115 110.0636 129.9272 120.0086 116.6377 122.3178 121.0445 116.9454 121.9721 121.0825 117.7715 120.6833 121.5452 118.0366 120.2956 121.6678 121.5404 119.2574 119.2022 121.5471 119.3034 119.1495 121.4744 119.4673 119.0583 121.3578 119.5606 119.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 25 25 7 7 25 25 10 10 26 26 8 8 26 26 11 11 7 7 12 12 8 8 7 7 7 21 21 21 22 22 22 6 6 21 21 22 22 5 5 23 23 24 24 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 9 9 4 4 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 11 11 8 8 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 5 3 5 11 13 11 13 4 6 4 6 12 14 12 14 1 5 9 15 2 6 10 16 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 2 4 2 4 2 4 3 15 3 15 17 27 17 27 4 16 4 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 -0.1519 179.0627 179.6798 -1.1056 0.2339 179.9811 -179.5954 0.1518 -0.1378 -179.2587 -177.0836 3.7956 0.298 -179.6727 176.7986 -3.1722 -0.0024 -179.1695 0.1538 -179.8885 -0.091 179.0127 0.2829 -179.9787 78.7044 -45.9204 -162.5282 -44.564 -169.1888 74.2033 -159.9522 75.4229 -41.1849 138.7958 -42.1207 -98.3706 80.7129 17.3682 -163.5482 -53.526 127.4535 70.3271 -108.6934 -173.8245 7.1549 -0.2402 179.7971 -180.0206 0.0167 -179.7585 0.268 -0.0483 179.9782 -0.3659 179.8658 179.6088 -0.1595 -179.9029 0.0598 0.1304 -179.9068 -179.9366 0.1192 0.0173 -179.9269 -179.6385 0.3999 0.0777 -179.8839 0.0475 -179.9602 -179.9788 0.0136 -0.0274 179.9385 -179.9905 -0.0246 -0.018 179.9893 179.9257 -0.067 0.0226 -179.9562 179.9837 0.0048 -0.0154 179.9773 179.9922 -0.015 -0.0492 179.9298 179.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19799999999987 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15916 0.83108 0.82896 0.74136 0.97556 1.01192 1.12748 0.13769 0.20939 0.44058 1.15916 0.83105 0.82881 0.75572 1.00410 1.02770 1.08374 0.17941 0.24281 0.35065 1.15972 0.83032 0.87670 0.77870 1.06341 0.95939 0.90927 0.23015 0.04580 0.27806 1.15981 0.83026 0.88817 0.75876 0.91497 1.03135 0.96371 -0.05615 0.28339 0.29359 1.17421 0.81419 0.72081 0.68245 0.89621 0.89656 0.90380 0.13588 0.16331 0.15187 1.17421 0.81419 0.72158 0.67119 0.88928 0.92226 0.88279 0.10023 0.19850 0.12726 1.17446 0.81403 0.77757 0.30458 0.82807 0.88049 0.81541 -0.04612 0.03622 0.17852 1.17444 0.81407 0.77482 0.31667 0.91392 0.81007 0.80995 -0.03270 0.09097 0.17822 1.17432 0.81400 0.76029 0.30310 0.94354 0.82394 0.83020 -0.09988 0.01081 0.18541 1.17433 0.81398 0.76025 0.29700 0.81337 0.91272 0.87130 -0.04065 0.00654 0.11437 1.17433 0.81396 0.76286 0.36478 0.83615 0.92963 0.83819 0.02847 0.01077 0.18849 1.17433 0.81396 0.76211 0.38725 0.93458 0.83667 0.83176 -0.04371 0.12657 0.17445 1.17430 0.81412 0.74747 0.52049 0.90961 0.92771 0.81175 0.09189 0.13439 0.23328 1.17430 0.81411 0.74703 0.52075 0.93189 0.87759 0.83948 0.08146 0.17381 0.21887 1.17434 0.81406 0.75214 0.53713 0.93989 0.91095 0.78506 0.06534 0.15601 0.22144 1.17435 0.81406 0.75223 0.53602 0.91978 0.88615 0.82844 0.10940 0.13723 0.19327 1.17438 0.81414 0.75527 0.51458 0.94112 0.89536 0.78268 0.13587 -0.01664 0.21557 1.17438 0.81415 0.75457 0.50897 0.91657 0.87922 0.82475 -0.01739 0.16099 0.19886 1.17437 0.81415 0.75426 0.51178 0.91523 0.91881 0.78957 -0.02582 0.13227 0.23837 1.17437 0.81415 0.75303 0.50887 0.93759 0.86646 0.82159 0.15099 0.05535 0.15095 0.50158 0.24275 0.51106 0.25826 0.50617 0.26213 0.50430 0.23527 0.49720 0.19537 0.47564 0.16665 0.51869 0.24138 0.51930 0.24348 0.51567 0.23418 0.51635 0.23479 0.51796 0.25195 0.51931 0.25719 0.51809 0.25044 0.51955 0.25521 5.6936 -1.4127 -0.7809 5.9180 -107.6080 -102.5831 -121.8352 -13.5381 6.5018 -5.3550 3.0674 8.0923 -11.1597 -13.5381 6.5018 -5.3550 100.9360 10.0246 -1.4682 55.1415 9.0207 -22.8957 15.7766 13.0558 -15.2978 -12.8882 -7891.0412 -1182.1069 -674.7621 -56.0996 485.4080 13.8408 215.8296 608.9090 280.0298 -1569.9148 -1704.8608 -313.7154 -15.4406 216.2652 27.1704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663330 0.000000 2.266393 2.761719 0.000000 5.996733 2.290944 4.656078 0.000000 2.543326 3.151360 2.556784 3.705480 0.000000 3.794511 2.545910 3.126316 2.525965 1.559816 0.000000 1.399329 3.290893 1.349129 4.630388 1.507897 2.588508 0.000000 4.702358 1.396082 3.335537 1.350390 2.586851 1.505199 3.323634 0.000000 1.405260 5.075776 2.328499 6.788997 3.714828 4.782367 2.274128 5.450822 0.000000 6.011643 1.397865 4.034831 2.341511 4.421231 3.694848 4.649623 2.249880 6.352551 0.000000 2.248672 4.072492 1.413786 6.060305 3.686797 4.434012 2.210491 4.740689 1.435187 5.246891 0.000000 6.694587 2.254182 4.990172 1.415180 4.658163 3.654200 5.296615 2.187937 7.272173 1.442104 6.322377 0.000000 2.579711 6.430585 3.669363 8.195161 5.060933 6.156976 3.666150 6.854616 1.409246 7.670349 2.493357 8.648457 0.000000 6.906912 2.574623 4.775292 3.680324 5.633166 5.049042 5.626666 3.645768 7.016660 1.411370 5.765743 2.497007 8.229344 0.000000 3.593357 4.791323 2.564087 6.967061 5.037068 5.625345 3.597710 5.708535 2.467583 5.752879 1.412455 6.998197 2.900432 5.961725 0.000000 8.088044 3.596989 6.346277 2.563159 6.021263 5.004390 6.692929 3.578304 8.641181 2.473426 7.643613 1.413791 10.005100 2.899418 8.221536 0.000000 3.773658 6.875709 4.206757 8.858618 6.085817 7.034887 4.601468 7.526543 2.400477 7.993802 2.812886 9.125138 1.411579 8.336637 2.474024 10.425306 0.000000 8.246308 3.771312 6.158892 4.214598 6.777385 6.067485 6.935367 4.580496 8.412781 2.406306 7.175515 2.817706 9.633725 1.411637 7.349513 2.473877 9.734534 0.000000 4.161553 6.183356 3.783131 8.325984 6.076176 6.812571 4.575032 7.040720 2.789592 7.158890 2.416523 8.400944 2.476086 7.326827 1.410129 9.628457 1.425784 8.700164 0.000000 8.759835 4.163900 6.822277 3.786894 6.940778 6.050367 7.387763 4.555483 9.127379 2.798028 7.993372 2.421370 10.428851 2.477143 8.354700 1.410517 10.679987 1.426844 9.742244 0.000000 3.118302 3.223548 3.019765 3.639701 1.107857 2.184024 2.149111 2.728674 4.233371 4.297185 4.157184 4.477368 5.551835 5.450540 5.452736 5.749947 6.550078 6.509403 6.509135 6.636148 0.000000 2.621597 4.216254 3.397935 4.471330 1.107092 2.179285 2.131932 3.484900 3.978690 5.472329 4.304030 5.574506 5.186815 6.719594 5.705153 6.905146 6.371652 7.833276 6.585913 7.913379 1.774653 0.000000 3.797295 2.938057 3.137267 3.178260 2.186815 1.107769 2.741930 2.157765 4.643341 4.131481 4.288410 4.211721 5.949297 5.414189 5.401862 5.552124 6.767082 6.483453 6.537527 6.541604 3.087807 2.606890 0.000000 4.559656 3.398761 4.194576 2.574836 2.181278 1.103136 3.492920 2.097305 5.686197 4.331863 5.476207 3.927497 7.029151 5.736228 6.705607 5.134153 7.998145 6.589478 7.860411 6.341491 2.598263 2.381444 1.780109 0.000000 1.018564 5.427696 3.237912 6.487306 2.822109 4.164217 2.154289 5.261285 2.170357 6.779142 3.241675 7.322270 2.975737 7.755148 4.541587 8.709650 4.327267 9.057829 4.951113 9.476134 3.353587 2.490067 4.206606 4.729536 0.000000 3.912433 1.048265 1.811487 3.264566 2.970085 2.774194 2.632071 2.134793 4.137513 2.235707 3.049562 3.290483 5.456026 3.064022 3.749384 4.599618 5.840617 4.413294 5.137286 5.027863 3.170689 4.042825 2.991493 3.801261 4.777973 0.000000 2.952306 7.263319 4.526335 8.870875 5.492809 6.689745 4.250441 7.543338 2.198691 8.545029 3.493936 9.435967 1.094807 9.182793 3.995209 10.811221 2.187488 10.579293 3.470641 11.312102 5.975692 5.407871 6.496897 7.455628 2.973569 6.335610 0.000000 6.745384 2.943187 4.544621 4.538270 5.872760 5.487876 5.582437 4.231435 6.641208 2.197274 5.309454 3.497081 7.744937 1.095100 5.280483 3.994495 7.692840 2.188185 6.588031 3.472268 5.735663 6.977140 5.762225 6.311553 7.661927 3.060700 8.748425 0.000000 4.431122 4.513854 2.887595 6.772403 5.443967 5.799384 4.137159 5.613257 3.464545 5.267241 2.183807 6.602046 3.994462 5.269178 1.094031 7.725416 3.471544 6.613727 2.190795 7.710991 5.803297 6.247572 5.584451 6.901918 5.424690 3.534366 5.089239 4.487674 0.000000 8.740934 4.434425 7.155007 2.877636 6.502073 5.403162 7.353050 4.117784 9.411510 3.468966 8.499920 2.181274 10.799157 3.993914 9.166089 1.094506 11.304109 3.473087 10.571438 2.192827 6.216793 7.275870 5.975908 5.310884 9.278111 5.471559 11.552458 5.088997 8.721560 0.000000 4.714870 7.967051 5.301294 9.952183 7.112650 8.092931 5.647234 8.618285 3.399547 9.069590 3.907855 10.215848 2.168732 9.366531 3.454090 11.509005 1.095271 10.755898 2.180891 11.735262 7.570100 7.326644 7.800035 9.035556 5.138006 6.929552 2.511533 8.679257 4.362728 12.395073 0.000000 9.037434 4.712105 6.898433 5.310030 7.736849 7.097408 7.776597 5.627273 9.080264 3.405499 7.787231 3.913447 10.228351 2.169926 7.790597 3.454652 10.201876 1.096052 9.082252 2.181909 7.451776 8.812122 7.479878 7.661429 9.887698 5.227946 11.209813 2.513516 6.963196 4.365416 11.180734 0.000000 5.255031 6.905129 4.710955 9.113898 7.099005 7.754161 5.610217 7.868783 3.884439 7.756057 3.413296 9.066091 3.454846 7.752148 2.169597 10.224652 2.179212 9.075941 1.095141 10.210722 7.508947 7.651401 7.450698 8.822599 6.043385 5.876322 4.358533 6.910850 2.521312 11.209070 2.492069 9.342477 0.000000 9.845900 5.258198 7.914520 4.713501 7.986266 7.072027 8.473664 5.591820 10.215635 3.893538 9.073215 3.418532 11.510905 3.456579 9.395767 2.171514 11.739278 2.180975 10.773753 1.095818 7.644995 8.936637 7.567966 7.286780 10.550893 6.121433 12.397586 4.360947 8.715134 2.525833 12.786921 2.493347 11.203981 0.000000 0.7928115 0.1658854 0.1392951 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= 221 221 221 221 221 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 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= 11026 NPrTT= 57078 LenC2= 9479 LenP2D= 30742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -835.725046487083 -835.735322914248 -0.010276427164 -835.947442026460 -0.212119112213 -835.995851112442 -0.048409085982 -836.027975871683 -0.032124759241 -836.031863832989 -0.003887961306 -836.032101821007 -0.000237988018 -836.032115701333 -0.000013880327 -836.032121014021 -0.000005312688 -836.032083742505 0.000037271516 -836.032083866153 -0.000000123648 -836.032083981619 -0.000000115466 -836.032084081231 -0.000000099612 -836.032084100845 -0.000000019615 -836.032084101874 -0.000000001029 -836.032084101956 -0.000000000082 -836.032084101951 0.000000000005 -836.032084102 17 8.322897995356e+02 -4.674878229373e+03 1.641088452808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24003413e+00 -5.55783934e-01 -3.07235500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014228254 0.029654050 -0.009449762 -0.020142669 -0.010594698 0.008624308 -0.005632601 -0.001239093 0.002386116 0.004707981 -0.003709329 0.002298385 -0.000342768 -0.011107884 -0.010631652 -0.004999270 -0.004465226 0.017986615 0.019117493 -0.004632898 -0.004921382 -0.009185521 0.011421584 -0.001989276 -0.004689281 -0.001455300 0.000778713 0.001928111 -0.003659088 0.002873293 -0.000362459 -0.011696956 0.004569139 0.011767751 0.003482790 -0.003527973 -0.006062228 -0.015138064 0.005751092 0.018985165 -0.002742245 0.000525267 -0.017066255 -0.001976513 0.001941835 0.007410277 -0.014245600 0.009462097 0.009151916 0.013874285 -0.005474160 -0.017659923 0.003949786 -0.001635282 0.015465546 0.006501657 -0.003390707 -0.010253780 0.012229276 -0.007940450 0.002946029 0.001723895 0.006127512 0.003068515 0.004318274 -0.000564593 0.000230294 -0.002174705 -0.003669677 -0.002396900 0.007026973 -0.006214864 0.002752715 -0.014043860 0.004583932 0.013973227 -0.000854328 -0.002678233 0.005702500 -0.004139408 0.001024282 0.002698312 0.005466099 -0.004054565 -0.002271250 0.003308255 -0.000964505 -0.002950382 -0.002634238 0.002066679 0.003691797 0.000175055 -0.000337268 -0.001557016 0.003593364 -0.002425980 0.001023631 0.003488345 -0.001287696 -0.004820702 0.000295747 0.000158760 0.029654050 0.008190818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.042234480331 -836.042263775190 -0.000029294859 -836.042263673293 0.000000101898 -836.042263905437 -0.000000232144 -836.042263968206 -0.000000062769 -836.042263970991 -0.000000002785 -836.042263971113 -0.000000000122 -836.042263971113 0.000000000000 -836.042263971130 -0.000000000017 -836.042263971 9 8.319332634720e+02 -4.691789391006e+03 1.649762073165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.075988 -14.014783 -14.013613 -13.966781 -9.996617 -9.964624 -9.949096 -9.947901 -9.936897 -9.929562 -9.923065 -9.922054 -9.920970 -9.918266 -9.917593 -9.906099 -9.893946 -9.889159 -9.886243 -9.885361 -0.959524 -0.911584 -0.828756 -0.788697 -0.777801 -0.753688 -0.736919 -0.693280 -0.685887 -0.655579 -0.651712 -0.612338 -0.590734 -0.564891 -0.558185 -0.542136 -0.521869 -0.512525 -0.505228 -0.477843 -0.465744 -0.446781 -0.433896 -0.428129 -0.415986 -0.409227 -0.406651 -0.398301 -0.384686 -0.377348 -0.373310 -0.370629 -0.351073 -0.340500 -0.335557 -0.332107 -0.328963 -0.314135 -0.304261 -0.297278 -0.292840 -0.279357 -0.253637 -0.249702 -0.225260 -0.220518 -0.199639 -0.186878 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07599 -14.01478 -14.01361 -13.96678 -9.99662 -9.96462 -9.94910 -9.94790 -9.93690 -9.92956 -9.92307 -9.92205 -9.92097 -9.91827 -9.91759 -9.90610 -9.89395 -9.88916 -9.88624 -9.88536 -0.95952 -0.91158 -0.82876 -0.78870 -0.77780 -0.75369 -0.73692 -0.69328 -0.68589 -0.65558 -0.65171 -0.61234 -0.59073 -0.56489 -0.55819 -0.54214 -0.52187 -0.51252 -0.50523 -0.47784 -0.46574 -0.44678 -0.43390 -0.42813 -0.41599 -0.40923 -0.40665 -0.39830 -0.38469 -0.37735 -0.37331 -0.37063 -0.35107 -0.34050 -0.33556 -0.33211 -0.32896 -0.31414 -0.30426 -0.29728 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0.32282 -0.29471 -1.69481 -2.10292 0.82325 1.39974 -2.22576 -0.23555 -0.67025 -0.59438 0.12012 -0.43807 -0.25698 0.02893 2.79250 -0.38461 -0.14635 0.07206 -0.03175 -0.03187 -0.01384 -0.06338 -0.01770 -0.02107 -0.10285 0.06275 0.00155 -0.00538 0.00684 -0.00385 0.03469 -0.00843 -0.00154 0.03808 -0.00234 -0.06956 -0.00398 -0.02917 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15915 0.83108 0.82870 0.74246 0.98676 1.00500 1.12866 0.14012 0.20145 0.42914 1.15918 0.83098 0.83101 0.76196 1.02636 1.01916 1.06841 0.21838 0.21979 0.33508 1.15969 0.83036 0.87038 0.79561 1.06914 0.95399 0.92105 0.28105 0.02609 0.29675 1.15982 0.83025 0.88812 0.76289 0.92922 1.01817 0.95812 -0.02350 0.26317 0.28971 1.17423 0.81421 0.72112 0.67301 0.89268 0.88502 0.90796 0.12826 0.16329 0.16505 1.17423 0.81421 0.72203 0.66431 0.88372 0.92189 0.88249 0.08297 0.19016 0.14035 1.17445 0.81408 0.77654 0.30305 0.82475 0.88981 0.81278 -0.03642 0.00395 0.16373 1.17441 0.81410 0.77288 0.32025 0.90281 0.82404 0.81756 -0.01001 0.09231 0.16723 1.17432 0.81400 0.76078 0.30750 0.94584 0.81851 0.83609 -0.08116 0.00198 0.17388 1.17432 0.81398 0.76007 0.29574 0.82221 0.90733 0.86950 -0.02430 -0.00572 0.10578 1.17433 0.81396 0.76249 0.35645 0.83530 0.93487 0.83259 0.03386 -0.01549 0.19045 1.17435 0.81396 0.76162 0.39855 0.93569 0.83324 0.82797 -0.03661 0.11517 0.17566 1.17433 0.81415 0.74625 0.53894 0.90201 0.92358 0.80434 0.10566 0.12072 0.22985 1.17434 0.81414 0.74570 0.53728 0.92415 0.87050 0.83350 0.09557 0.16618 0.21796 1.17437 0.81408 0.75164 0.55190 0.92716 0.91245 0.77826 0.09295 0.13740 0.21603 1.17438 0.81408 0.75124 0.55246 0.91944 0.87520 0.82056 0.12562 0.12745 0.19043 1.17442 0.81417 0.75539 0.52827 0.92966 0.89279 0.77748 0.12924 -0.01958 0.23080 1.17441 0.81418 0.75386 0.52154 0.90396 0.87543 0.82161 -0.02554 0.16921 0.20909 1.17441 0.81417 0.75445 0.52498 0.89786 0.92439 0.78232 -0.01971 0.12815 0.23825 1.17440 0.81418 0.75228 0.52234 0.92924 0.86020 0.81673 0.13797 0.07016 0.16126 0.50573 0.23529 0.51218 0.26426 0.50851 0.26147 0.50850 0.23789 0.48966 0.19576 0.45167 0.15243 0.51382 0.24914 0.51509 0.25508 0.51283 0.23884 0.51390 0.24383 0.51518 0.25574 0.51649 0.26613 0.51511 0.25473 0.51648 0.26412 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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.452526 -0.470306 -0.204111 -0.075968 -0.524831 -0.476365 0.273260 0.124439 0.248245 0.281090 0.081196 0.000405 -0.359827 -0.379338 -0.356224 -0.350847 -0.212642 -0.217752 -0.219276 -0.238767 0.258978 0.223561 0.230023 0.253610 0.314581 0.395898 0.237034 0.229828 0.248327 0.242273 0.229084 0.217385 0.230164 0.219398 0.00000 2.84960914e+00 -7.14643699e-01 -4.87415081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2430 -1.8164 -1.2389 7.5694 -109.1587 -101.2196 -121.8161 -13.8598 4.2771 -4.9653 1.5728 9.5118 -11.0846 -13.8598 4.2771 -4.9653 124.6979 5.8869 -1.3780 62.4354 6.2879 -39.5865 21.5213 10.6960 -16.7482 -10.9787 -7240.8920 -1318.6636 -723.7998 -81.3309 394.9660 13.1997 258.4754 570.6681 326.5759 -1471.0424 -1566.2597 -347.2272 27.3833 198.7033 20.0076 0 -836.042264 4.77E-9 2.695E-5 1.1693398,7.0718171,-8.241157,-10.304446,3.1799182,-3.6915605 C01 [X(C16H14N4)] 2.8496091 -0.7146437 -0.4874151 @ 0.000012563 0.000027181 -0.000002603 -0.000016737 0.000021870 0.000081682 0.000059665 -0.000020273 0.000038870 -0.000060681 -0.000017365 0.000006185 0.000055198 0.000040610 0.000072733 -0.000036788 -0.000061908 -0.000030604 -0.000040991 0.000013480 -0.000043377 0.000066885 0.000074113 -0.000078185 -0.000021096 -0.000009388 0.000027575 -0.000003565 -0.000058388 -0.000062591 -0.000029887 -0.000017511 -0.000037067 0.000036256 0.000004464 0.000046948 0.000002866 0.000005996 0.000014616 0.000006089 0.000003461 -0.000000955 -0.000001978 -0.000004489 -0.000009511 -0.000008624 0.000016387 0.000003041 0.000015624 -0.000010815 0.000000235 0.000010795 0.000013207 -0.000010017 -0.000006682 0.000016863 0.000000738 -0.000015430 -0.000012618 0.000010139 -0.000012564 -0.000004043 -0.000012886 -0.000007262 0.000006769 -0.000015575 0.000002213 0.000001380 0.000009614 0.000003791 0.000011101 -0.000002472 0.000006585 -0.000026819 -0.000009908 -0.000019679 -0.000012881 0.000000838 0.000005920 -0.000015555 0.000000543 0.000013550 0.000005999 -0.000004133 -0.000007913 0.000006551 0.000003431 -0.000005809 -0.000009208 0.000004850 0.000002309 0.000000445 -0.000002419 -0.000002233 0.000007158 0.000001667 0.000001792 0.000002857 0.000001943 -0.000004182 0.000001367 -0.000003342 248.19799999999987 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000254320 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19799999999987 0 1 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3707.inp" -scrdir="/scratch/" chk=000254320-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 000254320 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000049 0.020652 0.008912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.696349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.0518170092 228 536 228 69 69 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 0 248.19799999999987 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663330 0.000000 2.266393 2.761720 0.000000 5.996733 2.290943 4.656079 0.000000 2.543327 3.151360 2.556784 3.705479 0.000000 3.794511 2.545909 3.126316 2.525965 1.559815 0.000000 1.399329 3.290893 1.349129 4.630388 1.507897 2.588508 0.000000 4.702359 1.396081 3.335538 1.350389 2.586851 1.505199 3.323635 0.000000 1.405260 5.075777 2.328498 6.788997 3.714828 4.782367 2.274128 5.450823 0.000000 6.011643 1.397865 4.034831 2.341510 4.421230 3.694848 4.649623 2.249880 6.352551 0.000000 2.248672 4.072492 1.413786 6.060305 3.686797 4.434011 2.210491 4.740689 1.435187 5.246891 0.000000 6.694588 2.254182 4.990173 1.415180 4.658163 3.654201 5.296616 2.187937 7.272173 1.442104 6.322378 0.000000 2.579711 6.430586 3.669363 8.195161 5.060933 6.156976 3.666150 6.854617 1.409246 7.670349 2.493357 8.648457 0.000000 6.906913 2.574623 4.775292 3.680323 5.633166 5.049042 5.626666 3.645768 7.016660 1.411371 5.765743 2.497006 8.229344 0.000000 3.593357 4.791324 2.564087 6.967061 5.037069 5.625345 3.597710 5.708535 2.467584 5.752879 1.412455 6.998197 2.900432 5.961726 0.000000 8.088044 3.596989 6.346277 2.563158 6.021262 5.004390 6.692929 3.578303 8.641181 2.473425 7.643612 1.413790 10.005100 2.899417 8.221536 0.000000 3.773658 6.875710 4.206757 8.858618 6.085817 7.034887 4.601468 7.526543 2.400478 7.993802 2.812886 9.125139 1.411580 8.336637 2.474024 10.425306 0.000000 8.246308 3.771312 6.158892 4.214598 6.777385 6.067484 6.935367 4.580496 8.412781 2.406306 7.175515 2.817706 9.633724 1.411636 7.349513 2.473878 9.734534 0.000000 4.161552 6.183356 3.783131 8.325983 6.076176 6.812571 4.575031 7.040720 2.789592 7.158890 2.416523 8.400944 2.476086 7.326827 1.410128 9.628457 1.425784 8.700164 0.000000 8.759835 4.163900 6.822277 3.786893 6.940777 6.050367 7.387763 4.555482 9.127379 2.798028 7.993371 2.421369 10.428851 2.477143 8.354700 1.410517 10.679987 1.426844 9.742244 0.000000 3.118302 3.223548 3.019766 3.639702 1.107857 2.184025 2.149112 2.728674 4.233371 4.297185 4.157185 4.477368 5.551835 5.450540 5.452736 5.749946 6.550078 6.509403 6.509135 6.636147 0.000000 2.621598 4.216254 3.397936 4.471330 1.107092 2.179286 2.131933 3.484901 3.978690 5.472328 4.304030 5.574506 5.186816 6.719594 5.705154 6.905146 6.371653 7.833275 6.585913 7.913378 1.774653 0.000000 3.797296 2.938057 3.137267 3.178260 2.186814 1.107769 2.741930 2.157765 4.643342 4.131480 4.288410 4.211721 5.949297 5.414189 5.401862 5.552124 6.767083 6.483452 6.537528 6.541603 3.087808 2.606890 0.000000 4.559656 3.398760 4.194576 2.574836 2.181277 1.103136 3.492920 2.097304 5.686197 4.331862 5.476207 3.927497 7.029151 5.736227 6.705607 5.134152 7.998146 6.589477 7.860411 6.341490 2.598263 2.381444 1.780109 0.000000 1.018564 5.427696 3.237911 6.487306 2.822109 4.164217 2.154289 5.261286 2.170357 6.779142 3.241676 7.322271 2.975737 7.755148 4.541587 8.709650 4.327267 9.057828 4.951113 9.476134 3.353587 2.490067 4.206606 4.729536 0.000000 3.912434 1.048265 1.811488 3.264566 2.970085 2.774193 2.632071 2.134793 4.137514 2.235707 3.049562 3.290483 5.456027 3.064022 3.749385 4.599617 5.840617 4.413293 5.137286 5.027862 3.170689 4.042826 2.991493 3.801260 4.777973 0.000000 2.952305 7.263319 4.526334 8.870875 5.492810 6.689745 4.250441 7.543338 2.198690 8.545029 3.493936 9.435968 1.094807 9.182793 3.995208 10.811220 2.187488 10.579293 3.470641 11.312101 5.975692 5.407871 6.496897 7.455628 2.973569 6.335610 0.000000 6.745384 2.943188 4.544621 4.538270 5.872759 5.487875 5.582437 4.231435 6.641209 2.197274 5.309454 3.497080 7.744937 1.095101 5.280484 3.994495 7.692840 2.188185 6.588031 3.472268 5.735663 6.977140 5.762225 6.311552 7.661927 3.060700 8.748424 0.000000 4.431122 4.513855 2.887595 6.772402 5.443967 5.799384 4.137158 5.613258 3.464545 5.267241 2.183806 6.602046 3.994462 5.269179 1.094031 7.725416 3.471544 6.613727 2.190795 7.710992 5.803298 6.247572 5.584452 6.901918 5.424690 3.534367 5.089239 4.487674 0.000000 8.740935 4.434425 7.155008 2.877636 6.502073 5.403162 7.353051 4.117784 9.411511 3.468966 8.499920 2.181274 10.799157 3.993914 9.166090 1.094506 11.304110 3.473087 10.571439 2.192827 6.216794 7.275870 5.975908 5.310883 9.278111 5.471559 11.552458 5.088997 8.721560 0.000000 4.714870 7.967052 5.301294 9.952184 7.112651 8.092931 5.647234 8.618285 3.399547 9.069591 3.907855 10.215849 2.168732 9.366531 3.454090 11.509004 1.095270 10.755898 2.180891 11.735262 7.570100 7.326645 7.800036 9.035556 5.138006 6.929553 2.511533 8.679257 4.362728 12.395074 0.000000 9.037434 4.712105 6.898434 5.310030 7.736849 7.097408 7.776597 5.627274 9.080264 3.405499 7.787231 3.913447 10.228352 2.169927 7.790598 3.454652 10.201876 1.096052 9.082252 2.181910 7.451777 8.812122 7.479878 7.661429 9.887698 5.227947 11.209813 2.513516 6.963196 4.365417 11.180734 0.000000 5.255032 6.905130 4.710955 9.113898 7.099006 7.754161 5.610217 7.868784 3.884439 7.756057 3.413296 9.066091 3.454847 7.752148 2.169597 10.224652 2.179213 9.075940 1.095141 10.210723 7.508948 7.651402 7.450699 8.822599 6.043386 5.876323 4.358533 6.910850 2.521312 11.209070 2.492069 9.342477 0.000000 9.845900 5.258198 7.914520 4.713500 7.986265 7.072027 8.473664 5.591819 10.215635 3.893538 9.073214 3.418532 11.510905 3.456579 9.395767 2.171514 11.739278 2.180976 10.773753 1.095819 7.644995 8.936637 7.567965 7.286779 10.550893 6.121432 12.397586 4.360947 8.715134 2.525833 12.786921 2.493348 11.203981 0.000000 C16H14N4 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 0 248.19799999999987 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,5,6,9,11,10,12,7,8,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2/rA:34NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7928116 0.1658854 0.1392951 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= 11026 NPrTT= 57078 LenC2= 9479 LenP2D= 30742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -835.756266848958 -835.770625902283 -0.014359053326 -835.964887023972 -0.194261121688 -836.011045985349 -0.046158961377 -836.038375754577 -0.027329769227 -836.042064279058 -0.003688524482 -836.042235159638 -0.000170880579 -836.042253016033 -0.000017856396 -836.042259394631 -0.000006378598 -836.042241048124 0.000018346507 -836.042241129575 -0.000000081451 -836.042241287156 -0.000000157580 -836.042241386410 -0.000000099255 -836.042241405533 -0.000000019123 -836.042241406350 -0.000000000816 -836.042241406346 0.000000000003 -836.042241406386 -0.000000000039 -836.042241406 17 8.319336113010e+02 -4.691790536116e+03 1.649762866399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789249. 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= 26106 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= 1.10D-14 1.00D-09 XBig12= 5.52D+02 1.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.53D+02 2.09D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.41D-01 6.77D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.87D-04 1.20D-03. 85 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.67D-08 3.74D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 5.34D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.91D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.657 -0.479 220.475 5.583 2.852 90.485 501.461 1.799 474.199 10.481 11.185 147.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2557S 2018-02-14T10:53:04.000+01:00 -14.07599 -14.01478 -14.01360 -13.96677 -9.99661 -9.96461 -9.94910 -9.94789 -9.93690 -9.92955 -9.92305 -9.92204 -9.92096 -9.91825 -9.91760 -9.90609 -9.89393 -9.88915 -9.88623 -9.88534 -0.95952 -0.91158 -0.82875 -0.78870 -0.77780 -0.75368 -0.73692 -0.69327 -0.68588 -0.65557 -0.65171 -0.61233 -0.59073 -0.56488 -0.55818 -0.54213 -0.52186 -0.51252 -0.50523 -0.47784 -0.46574 -0.44678 -0.43389 -0.42813 -0.41598 -0.40922 -0.40664 -0.39830 -0.38469 -0.37734 -0.37330 -0.37062 -0.35107 -0.34049 -0.33555 -0.33210 -0.32896 -0.31412 -0.30425 -0.29727 -0.29283 -0.27934 -0.25363 -0.24970 -0.22526 -0.22051 -0.19963 -0.18688 -0.18173 -0.06927 -0.03432 -0.03285 -0.01514 0.00200 0.02382 0.03316 0.07078 0.08960 0.09626 0.09981 0.10782 0.11408 0.12100 0.12202 0.12636 0.13181 0.13737 0.14367 0.15006 0.15509 0.15929 0.16624 0.16919 0.17077 0.18606 0.19162 0.19440 0.20743 0.21736 0.22226 0.22608 0.23217 0.24146 0.25167 0.25502 0.25977 0.26514 0.26792 0.28808 0.28948 0.29508 0.30124 0.30504 0.31641 0.31841 0.32615 0.33399 0.34351 0.34903 0.35204 0.35286 0.35920 0.36247 0.36754 0.36918 0.37677 0.38389 0.38576 0.38655 0.38923 0.39339 0.39749 0.39923 0.41212 0.41355 0.41723 0.42038 0.42640 0.43378 0.45354 0.46033 0.46308 0.46469 0.47356 0.48513 0.49835 0.50251 0.51552 0.53176 0.54350 0.56433 0.57862 0.58076 0.59193 0.60462 0.60907 0.61971 0.62336 0.63072 0.63787 0.63970 0.66536 0.67011 0.67256 0.68688 0.71264 0.71938 0.74452 0.78979 0.82198 0.84486 0.85335 0.87245 0.89294 0.90142 0.91214 0.92164 0.93040 0.93931 0.95446 0.95686 0.97004 0.97712 0.98770 1.01261 1.02721 1.06406 1.07886 1.09607 1.11242 1.12504 1.14075 1.15937 1.16793 1.18200 1.20272 1.21519 1.25603 1.28197 1.30587 1.34007 1.35983 1.41892 1.44328 1.46847 1.47873 1.51818 1.53273 22.30876 22.35902 22.44879 22.50113 22.52731 22.55925 22.56222 22.59256 22.61146 22.62325 22.65106 22.65608 22.66056 22.69133 22.75556 22.79057 31.46388 31.53773 31.56364 31.59330 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 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.452672 -0.470308 -0.203967 -0.075946 -0.524979 -0.476458 0.273370 0.124558 0.248344 0.281211 0.081126 0.000275 -0.359847 -0.379384 -0.356150 -0.350784 -0.212689 -0.217746 -0.219253 -0.238792 0.258997 0.223585 0.230053 0.253631 0.314587 0.395862 0.237021 0.229808 0.248278 0.242249 0.229104 0.217363 0.230154 0.219400 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 N N N N C C C C C C C C C C C C C C C C -0.138085 -0.074446 -0.203967 -0.075946 -0.042396 0.007226 0.273370 0.124558 0.248344 0.281211 0.081126 0.000275 -0.122826 -0.149577 -0.107872 -0.108536 0.016415 -0.000383 0.010901 -0.019393 0.00000 2.90040802e+00 -5.44664556e-01 -3.99857214e-01 2.86657058e+02 -4.79178648e-01 2.20474947e+02 5.58279286e+00 2.85169902e+00 9.04848313e+01 -10.5010 -3.9059 -0.0006 -0.0005 -0.0003 6.6660 20.7754 49.2414 62.1313 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 20.6848 49.2363 62.1297 82.3910 111.3764 154.8888 193.3853 234.1419 252.9686 264.9350 292.9752 334.7272 392.9166 431.1347 435.7383 451.4743 489.8673 511.8602 526.8364 579.4869 585.1326 606.9620 612.7121 619.5634 643.5387 647.5216 677.1268 714.5726 752.7965 755.5669 768.9623 772.8690 804.2990 813.6542 855.3934 858.1015 869.1783 884.2814 913.9830 931.8419 932.2235 938.9664 970.3087 975.6200 980.3487 994.7389 1005.4537 1011.1045 1015.4912 1037.4257 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