Gaussian 09 GINC-KIMIK2023 CBGUSER 000259543 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.18639999999976 0 1 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15589.inp" -scrdir="/scratch/" chk=000259543.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 000259543 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 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 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 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 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 R38 R39 R40 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 23 24 24 24 25 25 25 26 26 26 21 25 22 24 10 11 10 11 13 14 20 15 20 14 23 18 19 22 23 16 17 15 22 19 27 18 28 21 21 29 30 26 31 32 33 34 35 36 37 38 1.3679 1.4638 1.3347 1.4908 1.2154 1.2128 1.2145 1.2152 1.4277 1.4055 1.4492 1.4042 1.3292 1.3728 1.3582 1.4882 1.4911 1.3684 1.3748 1.4111 1.404 1.4424 1.4249 1.395 1.1041 1.4006 1.0978 1.4095 1.4137 1.0828 1.1047 1.5103 1.103 1.1031 1.0967 1.0982 1.0965 1.0974 1.1002 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 21 22 13 13 14 15 14 3 3 5 4 4 6 22 7 7 16 7 7 9 8 8 14 13 13 19 13 13 18 10 10 17 11 11 16 7 7 8 1 1 18 2 2 12 9 9 12 2 2 2 26 26 31 1 1 1 33 33 34 24 24 24 36 36 37 1 2 7 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 24 14 20 20 20 23 5 18 18 6 19 19 23 16 17 17 9 15 15 14 22 22 19 27 27 18 28 28 17 21 21 16 21 21 8 29 29 18 19 19 12 15 15 12 30 30 26 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.2823 117.7359 127.0379 127.1021 105.8522 106.3644 113.9297 126.0262 116.313 117.6225 126.3 116.5989 117.0771 118.9204 120.1127 119.5033 120.384 129.7328 105.5756 124.6917 110.1842 133.9726 115.843 119.3346 120.5681 120.0971 119.6044 121.0812 119.3143 117.4746 121.5978 120.9255 117.8743 120.9309 121.1894 112.0208 121.3646 126.6054 120.6273 120.2391 118.4978 120.903 119.1233 119.9737 126.6398 117.2064 116.1537 101.9202 107.6908 107.6903 114.1162 114.1016 110.5728 109.5963 100.8926 109.4539 111.5461 113.1528 111.4901 111.1722 111.6451 111.6762 107.8662 107.8847 106.362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 21 21 21 24 24 22 22 22 14 14 20 20 13 13 20 20 13 13 14 14 20 20 15 15 23 23 14 14 3 3 5 5 4 4 6 6 23 23 22 22 7 7 17 17 7 7 16 16 7 7 9 9 8 8 14 14 13 13 27 27 13 13 28 28 10 10 17 17 11 11 16 16 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 21 21 25 25 25 22 22 24 24 24 13 13 13 13 14 14 14 14 20 20 20 20 15 15 20 20 14 14 23 23 18 18 18 18 19 19 19 19 22 22 23 23 16 16 16 16 17 17 17 17 15 15 15 15 22 22 22 22 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 18 19 33 34 35 12 15 26 31 32 16 17 16 17 9 15 9 15 8 29 8 29 14 22 7 29 7 15 12 30 17 21 17 21 16 21 16 21 2 15 9 30 19 27 19 27 18 28 18 28 8 22 8 22 2 12 2 12 11 21 11 21 10 21 10 21 1 19 1 19 1 18 1 18 36 37 38 36 37 38 36 37 38 -94.8973 94.3786 -61.4626 -179.2046 63.1744 0.0907 -179.9213 179.9296 -59.6956 59.5715 -30.4892 149.4722 150.6767 -29.3619 1.4995 -178.5236 -179.4671 0.5098 178.6572 -2.3756 -0.3754 178.5919 0.2763 -179.8569 0.0605 -178.841 -179.5437 0.4834 -0.2069 179.9053 41.4652 -138.0139 -136.4194 44.1015 -48.8272 130.3384 129.5025 -51.3319 -179.8151 0.197 -0.1249 179.7639 -179.6791 0.4777 0.3598 -179.4833 179.2166 -0.6572 -0.8221 179.3041 -0.5039 179.6025 179.4744 -0.4191 0.2023 -179.8095 -179.9365 0.0516 -179.2402 1.5965 0.6037 -178.5596 179.8547 -0.6624 -0.2692 179.2136 11.1232 -177.994 -168.3381 2.5446 -11.2422 177.8385 167.8955 -3.0238 -179.6862 -59.1778 59.7606 64.5426 -174.9491 -56.0107 -63.9221 56.5863 175.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 12651 LenP2D= 39704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.66D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00121 0.00439 0.00487 0.00570 0.00661 0.01309 0.01547 0.01593 0.01652 0.01699 0.01715 0.01776 0.01817 0.01892 0.01941 0.02028 0.02036 0.02052 0.02133 0.02224 0.02432 0.02566 0.03367 0.03563 0.04420 0.05417 0.05442 0.05565 0.05697 0.05867 0.07635 0.09491 0.10046 0.10856 0.11076 0.12689 0.13409 0.15261 0.15803 0.15879 0.15916 0.16005 0.16014 0.16070 0.16140 0.16432 0.17804 0.20934 0.21910 0.22430 0.23187 0.23258 0.23709 0.24016 0.24353 0.24983 0.24995 0.25002 0.25019 0.25090 0.25180 0.25217 0.26132 0.26369 0.28466 0.31484 0.31706 0.33016 0.33050 0.33175 0.33331 0.33349 0.33397 0.33605 0.33663 0.33756 0.33884 0.33983 0.34020 0.34195 0.34454 0.35511 0.36566 0.36895 0.38131 0.39742 0.40627 0.41570 0.42068 0.42662 0.43296 0.44315 0.45244 0.46388 0.46774 0.48269 0.49215 0.50808 0.50978 0.51935 0.56141 0.57318 0.59703 0.67565 0.95937 0.97582 0.98164 RFO step: Lambda=-2.86639749D-08. 1 2 0.00075708 0.00000021 0.00000014 0.00000007 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 R38 R39 R40 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 A63 A64 A65 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 2.60506 2.82424 2.57460 2.83839 2.44202 2.43352 2.43121 2.43393 2.69757 2.66984 2.68487 2.66167 2.52405 2.57575 2.57550 2.80744 2.80974 2.57900 2.58411 2.67474 2.66524 2.69645 2.69131 2.65170 2.06939 2.65954 2.06419 2.70232 2.69900 2.05297 2.06559 2.87901 2.08681 2.08677 2.08022 2.07647 2.07945 2.08858 2.08444 2.08449 2.10534 2.05216 2.23008 2.21454 1.83857 1.82255 1.96628 2.16523 2.04583 2.07196 2.17528 2.04671 2.06082 2.07393 2.10265 2.10354 2.07694 2.24294 1.84064 2.19960 1.93753 2.32715 2.01851 2.08416 2.09635 2.10265 2.09993 2.14129 2.04186 2.01629 2.12216 2.14430 2.02451 2.09611 2.16234 1.98548 2.13731 2.16029 2.15179 2.11465 1.99847 2.10539 2.08918 2.08862 2.21943 2.03322 2.03053 1.85073 1.88766 1.88773 1.97212 1.97218 1.88979 1.90029 1.81398 1.91279 1.93300 1.96871 1.92847 1.91166 1.93711 1.93745 1.89245 1.89244 1.89158 -1.62990 1.72725 -1.11407 3.10826 1.04681 0.00125 -3.14002 3.13818 -1.02498 1.01806 -0.11795 3.03530 3.02691 -0.10303 0.00861 -3.13399 -3.13569 0.00489 3.13533 -0.02110 -0.00359 3.12317 0.00273 -3.14051 0.00058 -3.12596 -3.13924 0.00356 -0.00092 -3.14001 0.43400 -2.67677 -2.68889 0.48352 -0.65619 2.46340 2.45714 -0.70646 3.14137 -0.00054 -0.00048 3.13861 3.12950 -0.00426 -0.02357 3.12586 -3.13728 0.01998 0.01579 -3.11013 -0.00490 3.13802 3.13572 -0.00455 0.00414 -3.13714 -3.13915 0.00276 3.13455 0.01590 -0.01491 -3.13356 -3.10976 0.00058 0.01704 3.12737 0.16095 3.10000 -2.94753 -0.00848 -0.17380 -3.11760 2.94397 0.00016 -3.14000 -1.05097 1.05395 1.07835 -3.11580 -1.01089 -1.07505 1.01398 3.11890 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00004 0.00004 0.00011 0.00010 0.00006 -0.00010 -0.00014 -0.00001 0.00007 0.00003 -0.00002 -0.00003 -0.00004 -0.00002 0.00019 -0.00002 0.00066 0.00067 0.00061 0.00006 0.00006 -0.00012 -0.00016 -0.00015 -0.00095 -0.00098 -0.00089 -0.00092 0.00001 0.00006 -0.00004 0.00001 -0.00008 0.00007 -0.00003 0.00012 -0.00002 0.00001 0.00003 -0.00012 0.00000 -0.00007 0.00005 0.00004 -0.00004 -0.00007 0.00003 0.00000 0.00021 0.00024 0.00004 0.00007 -0.00004 -0.00004 0.00001 0.00001 -0.00011 -0.00018 -0.00009 -0.00016 0.00007 0.00010 0.00005 0.00007 0.00000 -0.00002 0.00006 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00010 0.00007 0.00016 0.00013 -0.00001 0.00002 -0.00004 0.00000 -0.00018 -0.00001 -0.00022 -0.00004 0.00016 -0.00003 0.00020 0.00000 -0.00031 -0.00028 -0.00029 -0.00023 -0.00021 -0.00022 -0.00032 -0.00029 -0.00030 2.60496 2.82410 2.57460 2.83843 2.44200 2.43346 2.43118 2.43393 2.69755 2.66979 2.68490 2.66170 2.52405 2.57575 2.57550 2.80742 2.80972 2.57900 2.58413 2.67477 2.66520 2.69647 2.69131 2.65164 2.06939 2.65958 2.06420 2.70233 2.69908 2.05298 2.06561 2.87901 2.08681 2.08676 2.08022 2.07647 2.07944 2.08859 2.08443 2.08447 2.10553 2.05224 2.23004 2.21456 1.83858 1.82255 1.96625 2.16526 2.04581 2.07195 2.17535 2.04668 2.06077 2.07393 2.10261 2.10349 2.07702 2.24291 1.84065 2.19963 1.93752 2.32717 2.01850 2.08411 2.09631 2.10274 2.09991 2.14116 2.04201 2.01636 2.12215 2.14425 2.02460 2.09602 2.16233 1.98546 2.13725 2.16037 2.15189 2.11455 1.99852 2.10540 2.08918 2.08861 2.21945 2.03321 2.03052 1.85072 1.88760 1.88771 1.97212 1.97222 1.88983 1.90040 1.81409 1.91285 1.93290 1.96857 1.92846 1.91173 1.93715 1.93743 1.89242 1.89241 1.89156 -1.62972 1.72723 -1.11341 3.10893 1.04742 0.00131 -3.13996 3.13806 -1.02514 1.01791 -0.11890 3.03432 3.02602 -0.10395 0.00862 -3.13393 -3.13573 0.00491 3.13525 -0.02103 -0.00362 3.12329 0.00271 -3.14050 0.00060 -3.12608 -3.13924 0.00349 -0.00088 -3.13997 0.43396 -2.67685 -2.68886 0.48352 -0.65597 2.46364 2.45718 -0.70639 3.14133 -0.00059 -0.00047 3.13863 3.12939 -0.00444 -0.02366 3.12570 -3.13721 0.02007 0.01584 -3.11006 -0.00489 3.13800 3.13578 -0.00451 0.00413 -3.13714 -3.13913 0.00278 3.13465 0.01596 -0.01474 -3.13343 -3.10977 0.00060 0.01700 3.12737 0.16076 3.10000 -2.94775 -0.00852 -0.17363 -3.11764 2.94416 0.00016 -3.14031 -1.05125 1.05365 1.07812 -3.11601 -1.01111 -1.07537 1.01369 3.11859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.003066 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.647206e-08 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 R38 R39 R40 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 23 24 24 24 25 25 25 26 26 26 21 25 22 24 10 11 10 11 13 14 20 15 20 14 23 18 19 22 23 16 17 15 22 19 27 18 28 21 21 29 30 26 31 32 33 34 35 36 37 38 1.3785 1.4945 1.3624 1.502 1.2923 1.2878 1.2865 1.288 1.4275 1.4128 1.4208 1.4085 1.3357 1.363 1.3629 1.4856 1.4869 1.3648 1.3675 1.4154 1.4104 1.4269 1.4242 1.4032 1.0951 1.4074 1.0923 1.43 1.4283 1.0864 1.0931 1.5235 1.1043 1.1043 1.1008 1.0988 1.1004 1.1052 1.103 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 21 22 13 13 14 15 14 3 3 5 4 4 6 22 7 7 16 7 7 9 8 8 14 13 13 19 13 13 18 10 10 17 11 11 16 7 7 8 1 1 18 2 2 12 9 9 12 2 2 2 26 26 31 1 1 1 33 33 34 24 24 24 36 36 37 1 2 7 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 24 14 20 20 20 23 5 18 18 6 19 19 23 16 17 17 9 15 15 14 22 22 19 27 27 18 28 28 17 21 21 16 21 21 8 29 29 18 19 19 12 15 15 12 30 30 26 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.6273 117.5803 127.7741 126.8836 105.3422 104.4244 112.6594 124.0585 117.2172 118.7148 124.6341 117.2677 118.0764 118.8273 120.4728 120.5239 118.9999 128.5109 105.4611 126.028 111.0121 133.336 115.6519 119.4136 120.1121 120.4728 120.3173 122.6868 116.9902 115.5251 121.5905 122.8595 115.996 120.098 123.893 113.7594 122.459 123.7757 123.2884 121.1607 114.5041 120.6297 119.7013 119.6691 127.164 116.4951 116.3407 106.0389 108.1549 108.1589 112.9944 112.9975 108.2769 108.8787 103.9337 109.5946 110.7528 112.7989 110.4934 109.5303 110.9885 111.0078 108.4293 108.4289 108.3793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 21 21 21 24 24 22 22 22 14 14 20 20 13 13 20 20 13 13 14 14 20 20 15 15 23 23 14 14 3 3 5 5 4 4 6 6 23 23 22 22 7 7 17 17 7 7 16 16 7 7 9 9 8 8 14 14 13 13 27 27 13 13 28 28 10 10 17 17 11 11 16 16 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 21 21 25 25 25 22 22 24 24 24 13 13 13 13 14 14 14 14 20 20 20 20 15 15 20 20 14 14 23 23 18 18 18 18 19 19 19 19 22 22 23 23 16 16 16 16 17 17 17 17 15 15 15 15 22 22 22 22 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 18 19 33 34 35 12 15 26 31 32 16 17 16 17 9 15 9 15 8 29 8 29 14 22 7 29 7 15 12 30 17 21 17 21 16 21 16 21 2 15 9 30 19 27 19 27 18 28 18 28 8 22 8 22 2 12 2 12 11 21 11 21 10 21 10 21 1 19 1 19 1 18 1 18 36 37 38 36 37 38 36 37 -93.3866 98.9642 -63.8316 178.0903 59.9778 0.0719 -179.9096 179.8045 -58.7272 58.3305 -6.7579 173.9098 173.4291 -5.9032 0.4933 -179.5645 -179.6618 0.2804 179.641 -1.2089 -0.2057 178.9444 0.1562 -179.9379 0.033 -179.1043 -179.865 0.2039 -0.053 -179.9094 24.8662 -153.3678 -154.0623 27.7038 -37.5968 141.1423 140.7838 -40.4772 179.9874 -0.0311 -0.0272 179.8294 179.3072 -0.2438 -1.3504 179.0986 -179.753 1.1446 0.905 -178.1974 -0.2806 179.7953 179.6635 -0.2607 0.2371 -179.7446 -179.8603 0.158 179.5965 0.9108 -0.8541 -179.5399 -178.176 0.0331 0.9762 179.1853 9.2215 177.6171 -168.8812 -0.4856 -9.9578 -178.6255 168.6768 0.0091 -179.9088 -60.2159 60.3867 61.7849 -178.5222 -57.9196 -61.5959 58.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.183948 0.000000 3.893479 9.402004 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13225 0.85947 0.93755 0.90423 0.98831 1.34165 1.12842 0.17827 0.43180 0.35634 1.13233 0.85929 0.95166 0.88650 0.98321 1.20116 1.25927 0.12134 0.36968 0.43874 1.13262 0.85890 0.98528 0.90712 1.22111 1.00485 1.11871 0.38226 0.20286 0.33925 1.13262 0.85888 0.98707 0.90511 1.11062 1.26539 0.96629 0.34065 0.36559 0.20752 1.13260 0.85890 0.98372 0.90926 1.01096 1.34983 0.98831 0.24421 0.41281 0.26464 1.13261 0.85890 0.98420 0.90847 1.00199 1.24301 1.10283 0.26853 0.36669 0.28797 1.15920 0.83098 0.82573 0.74496 0.97299 0.98967 1.12147 0.10369 0.13475 0.41711 1.15982 0.83024 0.89263 0.76723 1.01528 1.02263 0.86563 0.03443 0.15233 0.26472 1.15972 0.83035 0.88350 0.73984 1.09563 0.95610 0.88614 0.17237 0.03340 0.29165 1.15948 0.83056 0.89875 0.56655 0.99846 1.00285 0.98531 0.19429 0.13369 0.20410 1.15948 0.83057 0.89826 0.57004 0.99075 1.01934 0.97600 0.21634 0.20695 0.10452 1.15970 0.83039 0.88147 0.73664 1.08818 0.96469 0.89172 0.17172 0.03462 0.31545 1.17430 0.81410 0.76152 0.31058 0.81571 0.94282 0.84383 -0.10670 -0.26336 0.13092 1.17430 0.81408 0.76495 0.29358 0.86457 0.88165 0.83406 0.07155 -0.00633 0.20110 1.17423 0.81395 0.75327 0.41208 0.91813 0.84809 0.86180 -0.00582 0.10095 0.22530 1.17433 0.81392 0.75280 0.61073 0.93155 0.93308 0.76688 0.12613 0.20023 0.20107 1.17430 0.81395 0.74862 0.61164 0.91402 0.94342 0.78467 0.17199 0.18911 0.20853 1.17430 0.81382 0.76065 0.38250 0.89491 0.84904 0.85658 -0.15765 -0.08345 0.18983 1.17431 0.81379 0.76127 0.38632 0.93885 0.80246 0.85713 -0.20330 -0.04928 0.20322 1.17445 0.81413 0.78234 0.44966 0.87293 0.85763 0.82413 0.11101 0.12090 0.20819 1.17434 0.81383 0.76910 0.31712 0.81113 0.92504 0.82883 -0.01917 0.13750 0.17754 1.17438 0.81398 0.78540 0.23848 0.85781 0.88730 0.79687 0.03169 0.05385 0.17574 1.17448 0.81422 0.78358 0.47741 0.83422 0.95490 0.75987 0.20119 0.14269 0.19903 1.17445 0.81414 0.75584 0.60368 0.71145 0.88587 0.97833 0.02497 0.08186 0.19801 1.17435 0.81422 0.75170 0.70753 0.87733 0.96573 0.79801 0.15585 0.16909 0.12150 1.17419 0.81433 0.72647 0.68101 0.89838 0.89749 0.93900 0.16084 0.16388 0.22781 0.49498 0.18384 0.50546 0.21000 0.51196 0.20895 0.50897 0.24160 0.51293 0.25202 0.51288 0.25182 0.51139 0.22805 0.51411 0.24880 0.51138 0.22884 0.51026 0.27617 0.50907 0.25336 0.50922 0.25377 3.3577 0.2495 -1.3852 3.6408 -138.0059 -166.6598 -151.5601 2.9162 2.0194 -3.9725 14.0693 -14.5845 0.5152 2.9162 2.0194 -3.9725 172.3214 21.8137 10.1828 41.7356 71.4830 -16.9629 0.7514 -2.3560 -4.5833 26.3180 -11339.3963 -2760.1782 -487.3036 -158.4510 -109.3676 -4.2194 -210.6586 -104.3567 -171.1692 -3030.3407 -2309.1240 -533.9556 -116.2655 -48.8776 -7.1620 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 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.282663 0.000000 4.163689 9.304254 0.000000 3.991942 8.604374 6.958646 0.000000 2.798721 10.611996 2.277566 6.460074 0.000000 2.833409 9.956182 6.558154 2.280902 5.362218 0.000000 5.687531 4.668880 5.002778 5.101130 6.025280 5.957721 0.000000 7.884392 3.069969 6.291398 7.269371 7.772938 8.252385 2.309058 0.000000 6.690432 4.213326 7.241732 4.467426 7.821552 5.841936 2.500409 3.649031 0.000000 2.973366 9.463163 1.292261 6.049019 1.286541 5.384192 4.909159 6.578222 6.876964 0.000000 2.897064 8.878411 6.098175 1.287761 5.346199 1.287981 4.918105 7.203347 4.775641 5.065426 0.000000 9.099238 2.369258 9.111674 6.754519 9.994983 8.238786 4.110676 3.779914 2.445227 8.959908 7.190935 0.000000 4.261299 6.065398 4.126585 4.185337 4.794848 4.739881 1.427492 3.676640 3.136559 3.762596 3.763557 5.230709 0.000000 6.646977 3.671667 6.406877 5.191463 7.311064 6.365272 1.412818 2.336917 1.363029 6.247040 5.282977 2.719283 2.550402 0.000000 7.893208 2.409828 7.042203 6.591783 8.240589 7.779019 2.259855 1.408496 2.486323 7.103614 6.699982 2.411433 3.658428 1.426901 0.000000 3.740717 6.685378 4.959353 2.803470 5.086876 3.526587 2.467879 4.762712 2.958493 4.289433 2.451265 5.358980 1.415413 3.015619 4.379959 0.000000 3.755368 7.069469 2.735744 4.961392 3.578890 5.043921 2.464148 4.315275 4.533109 2.447385 4.273694 6.521820 1.410383 3.804851 4.683591 2.434788 0.000000 2.471682 8.410555 2.373430 4.711427 2.387236 4.307685 3.751612 5.717940 5.481860 1.485634 3.788249 7.668808 2.444134 4.990276 6.006948 2.807170 1.407366 0.000000 2.444964 8.087082 4.742606 2.371391 4.308487 2.381647 3.743732 6.050661 4.279803 3.797416 1.486851 6.712708 2.433769 4.415972 5.767867 1.403218 2.788485 2.403960 0.000000 6.637851 4.310823 4.996410 6.475707 6.445114 7.261175 1.420769 1.335672 3.590752 5.244726 6.252827 4.515260 2.547716 2.253182 2.169135 3.810792 3.000025 4.406312 4.978475 0.000000 1.378539 8.928474 3.645812 3.583473 2.908944 2.928151 4.322731 6.528990 5.445101 2.545153 2.525968 7.818063 2.895249 5.307948 6.533923 2.498825 2.491892 1.430005 1.428251 5.297758 0.000000 9.059710 1.362422 8.459335 7.256572 9.592309 8.614192 3.585442 2.601043 2.850926 8.480738 7.537171 1.364750 4.914511 2.413253 1.424181 5.400206 6.043357 7.323666 6.801456 3.580086 7.719713 0.000000 8.014488 3.606557 8.538163 5.447113 9.175622 6.948163 3.639433 4.114537 1.362897 8.221556 5.918779 1.367454 4.468137 2.268629 2.729337 4.300884 5.847973 6.839590 5.583818 4.455622 6.792395 2.352055 0.000000 11.503248 1.502013 10.766892 9.452793 12.000528 10.913854 6.011504 4.567999 5.080871 10.873926 9.850851 2.757636 7.362425 4.859915 3.772739 7.818160 8.453665 9.759398 9.214324 5.784742 10.167752 2.450947 4.124792 0.000000 1.494524 11.259843 4.918488 4.852301 2.980531 3.033672 6.705704 8.888137 7.620203 3.645988 3.637419 10.029780 5.296206 7.634457 8.887379 4.760077 4.744764 3.437850 3.453383 7.646729 2.496632 10.031080 8.916134 12.460578 0.000000 12.699159 2.416939 11.565187 10.867821 12.967807 12.292690 7.074677 5.274835 6.480062 11.806904 11.221190 4.248435 8.478934 6.077403 4.820678 9.085479 9.445278 10.803886 10.488020 6.587899 11.345381 3.695951 5.613618 1.523507 13.668503 0.000000 4.612802 6.241307 6.023682 2.543407 6.164886 3.774897 2.703587 4.813107 2.182699 5.384246 2.639674 4.620260 2.181240 2.695809 4.118960 1.095073 3.430842 3.902175 2.174107 4.120269 3.481993 4.899182 3.435058 7.227990 5.576198 8.583728 0.000000 4.602637 7.007067 2.349720 6.031489 3.787233 6.109818 2.743001 4.041470 5.119687 2.569729 5.365059 6.829331 2.201437 4.152920 4.727818 3.445284 1.092321 2.137571 3.879271 2.721083 3.450433 6.144014 6.352178 8.459167 5.521453 9.302269 4.363758 0.000000 6.521976 5.209319 4.227910 6.978177 5.912720 7.555849 2.203543 2.139546 4.594332 4.688154 6.616134 5.594961 2.869522 3.293506 3.222720 4.263055 2.782588 4.134184 5.226247 1.086385 5.251882 4.609459 5.527308 6.705964 7.510425 7.374339 4.791788 2.133514 0.000000 8.347169 4.462515 9.317305 5.352974 9.767374 6.927725 4.563232 5.206634 2.093200 8.891893 5.969422 2.095509 5.196782 3.262477 3.822072 4.760181 6.601240 7.457737 5.904793 5.495222 7.218265 3.321760 1.093065 4.698023 9.189033 6.220688 3.757928 7.211510 6.552956 0.000000 11.555659 2.123472 11.054764 9.407484 12.122001 10.763696 6.210552 4.994220 5.031721 11.059094 9.779274 2.686071 7.499186 4.987657 4.065786 7.853245 8.637093 9.898014 9.222744 6.129517 10.226841 2.716381 3.973356 1.104291 12.412202 2.203398 7.207652 8.712716 7.091483 4.409140 0.000000 11.528295 2.123509 11.026982 9.198317 12.233730 10.837706 6.209261 4.990959 5.027551 11.099202 9.730607 2.681635 7.500205 4.985011 4.063066 7.823040 8.665013 9.924786 9.202149 6.127050 10.232788 2.713680 3.968611 1.104272 12.552213 2.203420 7.145357 8.756775 7.085342 4.402890 1.789896 0.000000 2.123679 11.130774 5.718082 4.446747 3.891847 2.336853 6.743357 8.972748 7.330175 4.427002 3.221104 9.735007 5.380258 7.510156 8.818989 4.643891 5.079523 3.934138 3.353424 7.805847 2.814264 9.862945 8.561367 12.249911 1.100803 13.517001 5.305594 5.951859 7.806749 8.730570 12.114198 12.332700 0.000000 2.057158 12.220411 5.490702 5.381014 3.482100 3.587494 7.642394 9.829825 8.533231 4.289288 4.276162 10.962228 6.218152 8.576056 9.839535 5.642581 5.631411 4.270780 4.283135 8.572561 3.336454 10.983985 9.823634 13.418691 1.098823 14.634614 6.428271 6.375249 8.399272 10.058516 13.397532 13.465033 1.810078 0.000000 2.132496 11.295105 4.435228 5.676771 2.308423 3.910755 6.728880 8.786500 7.902076 3.191964 4.419886 10.244087 5.366114 7.762882 8.922547 5.089744 4.606265 3.309842 3.941392 7.520405 2.799088 10.127491 9.215599 12.551317 1.100399 13.688480 5.997311 5.220185 7.271336 9.581046 12.501387 12.733776 1.833417 1.806912 0.000000 13.625536 3.391597 12.634258 11.590989 13.992919 13.071850 8.056458 6.345751 7.240274 12.843207 12.010516 4.882079 9.441465 6.980735 5.796702 9.962630 10.459585 11.801069 11.361926 7.646108 12.281191 4.568992 6.240103 2.160656 14.584334 1.105230 9.387404 10.358359 8.458721 6.699738 2.553402 2.552231 14.386271 15.549255 14.636805 0.000000 12.752430 2.667042 11.409748 11.034701 12.953188 12.530266 7.120899 5.198408 6.757535 11.747518 11.404271 4.673718 8.533283 6.233993 4.923552 9.214420 9.431369 10.804701 10.612389 6.514838 11.410617 3.962334 6.002391 2.177523 13.802407 1.103040 8.771980 9.223949 7.222284 6.679561 3.116001 2.551471 13.730162 14.735104 13.823904 1.791379 0.000000 12.779057 2.668782 11.439099 11.210760 12.850075 12.467726 7.124098 5.204054 6.761866 11.711999 11.447210 4.676979 8.534398 6.237839 4.927791 9.241751 9.407979 10.782299 10.631934 6.519604 11.407213 3.965672 6.006301 2.177784 13.677136 1.103064 8.824194 9.184601 7.230920 6.684054 2.550665 3.116229 13.536047 14.675342 13.612250 1.791395 1.789059 0.000000 0.4283664 0.0924299 0.0771207 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= 265 265 266 266 266 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 12591 LenP2D= 39459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.11D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 264 264 265 265 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1318.12116788519 -1318.23153554930 -0.110367664110 -1307.12718147215 11.104354077152 -1318.23651366021 -11.109332188064 -1318.47916577136 -0.242652111143 -1318.51223523690 -0.033069465545 -1318.50703374746 0.005201489444 -1318.67687781271 -0.169844065253 -1318.68696635095 -0.010088538243 -1318.69253770730 -0.005571356347 -1318.69402164273 -0.001483935429 -1318.69452552621 -0.000503883482 -1318.69458985682 -0.000064330611 -1318.69461295860 -0.000023101782 -1318.69462588760 -0.000012929000 -1318.69462969353 -0.000003805927 -1318.69468908946 -0.000059395933 -1318.69468914287 -0.000000053411 -1318.69468934343 -0.000000200559 -1318.69468937649 -0.000000033052 -1318.69468949415 -0.000000117662 -1318.69468950007 -0.000000005924 -1318.69468950038 -0.000000000312 -1318.69468950039 -0.000000000006 -1318.69468950046 -0.000000000069 -1318.69468950040 0.000000000061 -1318.69468950 26 1.314340434194e+03 -7.582852250162e+03 2.699450815724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32103162e+00 9.81451129e-02 -5.44983347e-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 35 36 37 38 8 8 8 8 8 8 7 7 7 7 7 7 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 -0.003119270 -0.001723387 0.008522790 0.007983738 -0.007444152 0.001450182 0.022894505 -0.090800298 0.035809130 0.035929639 0.040743691 0.085369572 -0.073654405 0.020807805 -0.063204646 -0.061933588 0.043282339 -0.064260807 0.003457492 -0.006834695 0.001558175 0.007271886 -0.006891068 0.001742738 -0.009901483 -0.005910565 0.001841982 0.045925433 0.058845672 0.026337560 0.024036066 -0.074769538 -0.015573144 -0.002537248 0.000935325 0.000056358 0.007753674 0.000170203 0.000369948 0.016260450 0.003787629 -0.000061666 -0.016385221 0.004676780 -0.000664038 0.009726729 0.010693246 0.004688574 0.001024349 -0.009760871 -0.002137049 0.013968511 0.007069509 0.003637839 0.008400624 -0.013343227 -0.004490109 -0.004594397 0.022818858 -0.006744541 -0.001838512 0.001900516 0.000883459 -0.020959250 0.008859697 -0.001725396 0.005663678 -0.001270089 -0.000142424 -0.001676368 -0.005704723 0.001395877 -0.017247699 0.003381371 -0.001506180 0.011356316 -0.004261812 0.000734997 -0.003609197 -0.005788198 -0.002428457 -0.001286150 0.002390535 0.000200698 -0.000734620 -0.003044620 0.001490594 -0.000738582 -0.007379146 0.001644568 0.002106992 0.002566289 0.000953253 0.002010767 0.001844431 -0.002055739 -0.001329024 0.002059962 -0.002363274 -0.004323902 0.003048495 -0.007295436 -0.001761179 0.000398975 -0.002894102 0.004587104 0.002826825 -0.000732757 -0.001296561 0.001628688 0.002946495 -0.001431298 0.000189551 -0.003355022 0.090800298 0.022286135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1318.72938837375 -1318.72944984976 -0.000061476013 -1318.72944782585 0.000002023914 -1318.72950724967 -0.000059423826 -1318.72948726704 0.000019982637 -1318.72950708494 -0.000019817899 -1318.72950810660 -0.000001021669 -1318.72950818566 -0.000000079056 -1318.72950822979 -0.000000044130 -1318.72950823157 -0.000000001776 -1318.72950823190 -0.000000000332 -1318.72950823185 0.000000000051 -1318.72950823 12 1.313202043395e+03 -7.544329720130e+03 2.681148607837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826721 -18.824842 -18.824376 -18.824110 -18.823801 -18.818937 -14.238196 -14.234829 -14.114114 -14.037976 -14.035689 -14.029008 -10.037151 -10.034338 -10.017966 -10.013232 -10.013048 -10.009521 -10.002619 -9.993332 -9.976860 -9.972489 -9.968653 -9.968095 -9.957567 -9.902600 -1.136735 -1.134381 -1.013135 -1.000957 -0.991889 -0.980212 -0.977995 -0.927047 -0.884552 -0.851289 -0.836239 -0.794803 -0.758690 -0.744220 -0.710487 -0.697255 -0.681680 -0.662395 -0.635802 -0.629515 -0.617061 -0.586899 -0.564675 -0.553809 -0.542625 -0.523867 -0.513650 -0.506572 -0.498665 -0.496010 -0.490255 -0.487099 -0.476907 -0.468251 -0.462886 -0.458341 -0.450444 -0.444987 -0.444116 -0.433232 -0.425578 -0.423071 -0.405284 -0.401960 -0.393014 -0.376870 -0.368498 -0.357308 -0.356222 -0.342111 -0.324975 -0.316082 -0.304627 -0.303813 -0.293961 -0.290984 -0.288008 -0.283702 -0.282284 -0.277308 -0.263866 -0.258328 -0.257519 -0.255284 -0.249613 -0.236848 -0.233481 -0.162747 -0.156343 -0.109090 -0.089314 -0.082964 -0.062422 -0.032873 -0.008817 0.029142 0.035496 0.044868 0.050865 0.059965 0.068813 0.077039 0.084945 0.088769 0.095401 0.101501 0.106875 0.121971 0.128806 0.134247 0.136934 0.147119 0.151154 0.155542 0.158692 0.165155 0.170045 0.172544 0.181056 0.182010 0.186559 0.189257 0.194559 0.197542 0.202106 0.209125 0.210672 0.218289 0.219937 0.228407 0.237120 0.243236 0.246964 0.259519 0.262411 0.262882 0.265181 0.270363 0.271676 0.273151 0.279743 0.281334 0.287007 0.293343 0.302266 0.303811 0.311716 0.318258 0.324496 0.328881 0.336070 0.340258 0.346512 0.350674 0.358490 0.365297 0.371971 0.376724 0.380019 0.394140 0.407031 0.412396 0.415919 0.429571 0.445194 0.451457 0.457547 0.466451 0.472992 0.477976 0.487818 0.490466 0.510803 0.521609 0.525759 0.532822 0.539000 0.548566 0.554455 0.559807 0.564894 0.574926 0.579628 0.596551 0.605542 0.611756 0.627577 0.630933 0.636458 0.655924 0.661534 0.665361 0.687319 0.689984 0.691721 0.704175 0.737124 0.754595 0.766742 0.780309 0.786357 0.801113 0.805496 0.807009 0.816584 0.824287 0.829008 0.844751 0.854566 0.864623 0.871498 0.890653 0.902450 0.909597 0.923882 0.939662 0.943704 0.974240 0.984992 0.992397 1.012633 1.054146 1.062089 1.064850 1.073719 1.076713 1.078938 1.085858 1.097429 1.119331 1.126833 1.143765 1.157257 1.168268 1.205620 1.215875 1.234522 1.271932 1.289926 1.330710 1.361581 1.387040 1.403963 1.436013 1.449503 1.504772 1.531069 1.549491 1.661714 1.712181 1.736359 1.769305 22.207729 22.337016 22.437880 22.469700 22.487664 22.506924 22.527235 22.538423 22.558408 22.613847 22.615486 22.666009 22.697939 22.737639 31.291202 31.327910 31.450657 31.491866 31.503917 31.528240 41.426381 41.431386 41.502125 41.523497 41.528443 41.534479 29.116454 29.116703 29.116543 29.115351 29.116653 29.116920 22.046956 22.046987 22.044585 22.045404 22.046620 22.045410 15.956075 15.955418 15.955621 15.953168 15.953020 15.952841 15.954456 15.955941 15.952080 15.951103 15.959513 15.951712 15.958230 15.956336 2.496789 2.500991 2.428658 2.523863 1.870794 2.822399 2.832092 1.913037 1.872121 1.900209 2.106351 1.898454 1.938614 1.787839 1.624338 1.979966 1.832333 1.778045 1.780136 1.757666 1.819050 1.657185 2.201803 1.855628 1.894243 1.599517 1.876020 1.809216 1.983960 1.859634 1.796369 1.795116 2.029226 2.254736 1.182168 1.907160 1.983402 1.622216 1.177460 1.566565 1.497108 1.526576 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0.000000019 0.000001047 0.000007927 348.18639999999976 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000259543 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H12N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.18639999999976 0 1 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16833.inp" -scrdir="/scratch/" chk=000259543-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 000259543 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 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 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 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 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| 0.000100 0.000025 0.074129 0.016853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.987006e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2231.2495431467 284 672 284 93 93 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 38 38 38 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 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.282663 0.000000 4.163690 9.304254 0.000000 3.991943 8.604375 6.958646 0.000000 2.798720 10.611996 2.277567 6.460075 0.000000 2.833410 9.956182 6.558154 2.280902 5.362218 0.000000 5.687532 4.668880 5.002778 5.101130 6.025280 5.957721 0.000000 7.884391 3.069969 6.291397 7.269370 7.772937 8.252385 2.309057 0.000000 6.690433 4.213326 7.241732 4.467425 7.821552 5.841935 2.500409 3.649031 0.000000 2.973366 9.463163 1.292261 6.049019 1.286541 5.384191 4.909159 6.578222 6.876965 0.000000 2.897065 8.878411 6.098176 1.287761 5.346199 1.287981 4.918106 7.203347 4.775640 5.065426 0.000000 9.099238 2.369259 9.111675 6.754519 9.994983 8.238786 4.110676 3.779915 2.445227 8.959908 7.190935 0.000000 4.261300 6.065398 4.126586 4.185337 4.794849 4.739881 1.427492 3.676639 3.136558 3.762596 3.763557 5.230709 0.000000 6.646978 3.671667 6.406878 5.191463 7.311064 6.365272 1.412819 2.336917 1.363029 6.247041 5.282977 2.719283 2.550402 0.000000 7.893208 2.409828 7.042203 6.591783 8.240588 7.779019 2.259854 1.408496 2.486324 7.103613 6.699981 2.411433 3.658428 1.426900 0.000000 3.740718 6.685378 4.959353 2.803470 5.086876 3.526587 2.467879 4.762712 2.958493 4.289433 2.451265 5.358980 1.415412 3.015618 4.379958 0.000000 3.755369 7.069469 2.735744 4.961392 3.578890 5.043921 2.464148 4.315275 4.533109 2.447385 4.273695 6.521820 1.410383 3.804852 4.683590 2.434788 0.000000 2.471682 8.410555 2.373431 4.711427 2.387236 4.307685 3.751612 5.717940 5.481860 1.485634 3.788249 7.668808 2.444135 4.990277 6.006948 2.807170 1.407367 0.000000 2.444965 8.087082 4.742607 2.371391 4.308488 2.381646 3.743732 6.050661 4.279802 3.797416 1.486851 6.712707 2.433769 4.415972 5.767866 1.403218 2.788486 2.403960 0.000000 6.637851 4.310823 4.996409 6.475707 6.445113 7.261174 1.420769 1.335672 3.590752 5.244726 6.252827 4.515260 2.547715 2.253182 2.169135 3.810792 3.000024 4.406312 4.978474 0.000000 1.378539 8.928474 3.645813 3.583474 2.908944 2.928151 4.322732 6.528990 5.445102 2.545152 2.525969 7.818064 2.895249 5.307948 6.533923 2.498825 2.491892 1.430004 1.428252 5.297757 0.000000 9.059711 1.362422 8.459335 7.256572 9.592309 8.614191 3.585442 2.601043 2.850926 8.480738 7.537171 1.364750 4.914511 2.413253 1.424181 5.400206 6.043357 7.323666 6.801456 3.580087 7.719713 0.000000 8.014488 3.606558 8.538164 5.447113 9.175622 6.948163 3.639433 4.114537 1.362898 8.221556 5.918780 1.367454 4.468136 2.268628 2.729337 4.300884 5.847973 6.839590 5.583818 4.455623 6.792395 2.352054 0.000000 11.503248 1.502012 10.766891 9.452792 12.000528 10.913854 6.011503 4.567999 5.080870 10.873926 9.850851 2.757635 7.362424 4.859914 3.772739 7.818159 8.453665 9.759397 9.214324 5.784742 10.167752 2.450947 4.124791 0.000000 1.494523 11.259843 4.918488 4.852301 2.980531 3.033672 6.705704 8.888136 7.620203 3.645988 3.637419 10.029780 5.296206 7.634457 8.887378 4.760077 4.744764 3.437849 3.453383 7.646729 2.496632 10.031080 8.916134 12.460578 0.000000 12.699160 2.416940 11.565187 10.867822 12.967807 12.292690 7.074677 5.274836 6.480062 11.806904 11.221190 4.248436 8.478934 6.077403 4.820679 9.085479 9.445278 10.803886 10.488020 6.587900 11.345382 3.695952 5.613618 1.523508 13.668503 0.000000 4.612803 6.241308 6.023682 2.543407 6.164886 3.774897 2.703587 4.813107 2.182699 5.384246 2.639674 4.620260 2.181240 2.695809 4.118960 1.095072 3.430842 3.902175 2.174106 4.120268 3.481993 4.899182 3.435059 7.227989 5.576198 8.583728 0.000000 4.602637 7.007067 2.349720 6.031489 3.787233 6.109817 2.743001 4.041470 5.119687 2.569729 5.365058 6.829331 2.201437 4.152920 4.727818 3.445284 1.092320 2.137571 3.879271 2.721083 3.450432 6.144014 6.352178 8.459167 5.521452 9.302269 4.363758 0.000000 6.521976 5.209319 4.227910 6.978176 5.912720 7.555849 2.203543 2.139546 4.594332 4.688154 6.616134 5.594961 2.869521 3.293506 3.222720 4.263054 2.782587 4.134184 5.226246 1.086384 5.251881 4.609459 5.527307 6.705964 7.510424 7.374339 4.791788 2.133514 0.000000 8.347170 4.462516 9.317305 5.352974 9.767374 6.927725 4.563232 5.206634 2.093200 8.891893 5.969422 2.095510 5.196781 3.262477 3.822073 4.760181 6.601240 7.457737 5.904792 5.495222 7.218265 3.321761 1.093066 4.698023 9.189032 6.220689 3.757927 7.211510 6.552956 0.000000 11.555659 2.123471 11.054764 9.407483 12.122000 10.763696 6.210552 4.994220 5.031720 11.059094 9.779274 2.686071 7.499185 4.987656 4.065786 7.853244 8.637093 9.898014 9.222743 6.129517 10.226841 2.716380 3.973356 1.104290 12.412201 2.203398 7.207652 8.712716 7.091482 4.409140 0.000000 11.528295 2.123509 11.026981 9.198316 12.233730 10.837706 6.209260 4.990959 5.027551 11.099201 9.730607 2.681634 7.500204 4.985010 4.063066 7.823040 8.665012 9.924786 9.202148 6.127049 10.232787 2.713679 3.968611 1.104272 12.552212 2.203420 7.145356 8.756774 7.085341 4.402890 1.789896 0.000000 2.123679 11.130774 5.718083 4.446747 3.891847 2.336854 6.743357 8.972748 7.330176 4.427002 3.221105 9.735008 5.380259 7.510157 8.818989 4.643892 5.079523 3.934138 3.353424 7.805847 2.814265 9.862945 8.561368 12.249911 1.100803 13.517001 5.305595 5.951858 7.806748 8.730570 12.114198 12.332700 0.000000 2.057158 12.220412 5.490702 5.381014 3.482101 3.587494 7.642394 9.829825 8.533231 4.289288 4.276162 10.962228 6.218153 8.576056 9.839534 5.642581 5.631411 4.270780 4.283135 8.572561 3.336454 10.983985 9.823634 13.418690 1.098824 14.634615 6.428271 6.375248 8.399272 10.058515 13.397531 13.465033 1.810078 0.000000 2.132495 11.295106 4.435228 5.676771 2.308424 3.910755 6.728880 8.786500 7.902076 3.191965 4.419886 10.244087 5.366114 7.762882 8.922547 5.089744 4.606266 3.309843 3.941392 7.520405 2.799088 10.127491 9.215599 12.551317 1.100399 13.688481 5.997311 5.220185 7.271336 9.581046 12.501386 12.733776 1.833416 1.806912 0.000000 13.625537 3.391597 12.634258 11.590989 13.992919 13.071850 8.056458 6.345752 7.240274 12.843207 12.010516 4.882079 9.441465 6.980735 5.796702 9.962630 10.459585 11.801069 11.361926 7.646109 12.281191 4.568992 6.240103 2.160657 14.584334 1.105231 9.387404 10.358359 8.458721 6.699738 2.553402 2.552231 14.386272 15.549255 14.636806 0.000000 12.752431 2.667042 11.409748 11.034702 12.953188 12.530266 7.120899 5.198408 6.757536 11.747518 11.404271 4.673718 8.533283 6.233993 4.923552 9.214420 9.431369 10.804702 10.612389 6.514839 11.410617 3.962335 6.002391 2.177524 13.802407 1.103041 8.771980 9.223950 7.222284 6.679562 3.116001 2.551471 13.730163 14.735104 13.823904 1.791380 0.000000 12.779057 2.668782 11.439099 11.210760 12.850075 12.467726 7.124098 5.204054 6.761866 11.711999 11.447210 4.676979 8.534397 6.237838 4.927791 9.241751 9.407979 10.782298 10.631933 6.519604 11.407213 3.965672 6.006301 2.177785 13.677135 1.103064 8.824194 9.184601 7.230919 6.684055 2.550665 3.116229 13.536047 14.675342 13.612250 1.791395 1.789058 0.000000 C14H12N6O6 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 0 0 0 0 348.18639999999976 AuxInfo=1/0/N:26,25,24,16,17,23,20,13,19,18,15,21,14,22,9,12,8,7,11,10,4,6,3,5,1,2/E:(4,5)(9,10)(19,20)(21,22,23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,22.1,23.1,24.1/rA:38OOO1O1O1O1NN2N2NNN2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;;s7;s7s9;s8s14;s13;s13;s10s17;s11s16;s7s8;s1s18s19;s2s12s15;s9s12;s2;s1;s24;s16;s17;s20;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4283664 0.0924299 0.0771207 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= 16290 NPrTT= 85660 LenC2= 12591 LenP2D= 39459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.11D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 265 265 265 265 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1318.10964479781 -1318.22703531238 -0.117390514572 -1307.26786409878 10.959171213594 -1318.16091578811 -10.893051689322 -1318.45903356659 -0.298117778482 -1318.28040883464 0.178624731945 -1318.63545186234 -0.355043027695 -1318.66692326893 -0.031471406588 -1318.70616119096 -0.039237922038 -1318.72247674102 -0.016315550053 -1318.72871036874 -0.006233627728 -1318.72932806015 -0.000617691402 -1318.72941248391 -0.000084423758 -1318.72942684427 -0.000014360364 -1318.72943183097 -0.000004986701 -1318.72953879605 -0.000106965079 -1318.72953310455 0.000005691498 -1318.72953917596 -0.000006071407 -1318.72953975190 -0.000000575937 -1318.72953989593 -0.000000144031 -1318.72953991697 -0.000000021042 -1318.72953993358 -0.000000016613 -1318.72953993735 -0.000000003772 -1318.72953993760 -0.000000000247 -1318.72953993756 0.000000000038 -1318.72953994 25 1.313201810611e+03 -7.544329051982e+03 2.681148158287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516747. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 9.58D+02 1.31D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.02D+03 7.23D+00. 114 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.78D+00 1.34D-01. 114 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.09D-03 3.40D-03. 102 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 6.49D-07 6.36D-05. 33 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 7.45D-11 5.96D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.45D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 594 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.947 -5.074 242.510 11.873 3.140 105.855 710.466 11.367 558.286 73.129 13.993 211.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4112.899S 2018-02-21T00:42:58.000+01:00 -18.82672 -18.82485 -18.82438 -18.82411 -18.82380 -18.81894 -14.23820 -14.23483 -14.11412 -14.03798 -14.03569 -14.02901 -10.03716 -10.03434 -10.01797 -10.01324 -10.01305 -10.00954 -10.00262 -9.99333 -9.97687 -9.97249 -9.96865 -9.96811 -9.95757 -9.90260 -1.13674 -1.13438 -1.01314 -1.00096 -0.99189 -0.98021 -0.97800 -0.92705 -0.88456 -0.85129 -0.83624 -0.79481 -0.75869 -0.74422 -0.71049 -0.69726 -0.68168 -0.66240 -0.63580 -0.62952 -0.61706 -0.58690 -0.56468 -0.55381 -0.54263 -0.52387 -0.51365 -0.50657 -0.49867 -0.49601 -0.49026 -0.48710 -0.47691 -0.46825 -0.46289 -0.45834 -0.45045 -0.44499 -0.44412 -0.43323 -0.42558 -0.42307 -0.40529 -0.40196 -0.39302 -0.37688 -0.36850 -0.35731 -0.35622 -0.34211 -0.32498 -0.31608 -0.30463 -0.30382 -0.29396 -0.29099 -0.28801 -0.28370 -0.28229 -0.27731 -0.26387 -0.25833 -0.25752 -0.25528 -0.24961 -0.23685 -0.23348 -0.16275 -0.15635 -0.10909 -0.08932 -0.08297 -0.06242 -0.03288 -0.00883 0.02914 0.03549 0.04487 0.05086 0.05996 0.06881 0.07704 0.08492 0.08876 0.09539 0.10150 0.10687 0.12195 0.12880 0.13424 0.13693 0.14711 0.15115 0.15554 0.15869 0.16515 0.17004 0.17254 0.18105 0.18201 0.18655 0.18925 0.19454 0.19748 0.20209 0.20910 0.21065 0.21828 0.21993 0.22837 0.23707 0.24321 0.24696 0.25949 0.26241 0.26287 0.26514 0.27034 0.27167 0.27313 0.27974 0.28131 0.28699 0.29332 0.30226 0.30382 0.31170 0.31825 0.32447 0.32887 0.33606 0.34022 0.34648 0.35065 0.35846 0.36529 0.37196 0.37672 0.38002 0.39413 0.40701 0.41237 0.41592 0.42957 0.44519 0.45143 0.45754 0.46646 0.47299 0.47796 0.48779 0.49045 0.51079 0.52160 0.52576 0.53282 0.53899 0.54855 0.55446 0.55981 0.56489 0.57492 0.57963 0.59655 0.60555 0.61175 0.62758 0.63094 0.63644 0.65590 0.66152 0.66537 0.68731 0.68998 0.69172 0.70416 0.73712 0.75458 0.76674 0.78030 0.78635 0.80111 0.80549 0.80701 0.81657 0.82427 0.82900 0.84476 0.85457 0.86462 0.87149 0.89062 0.90243 0.90959 0.92388 0.93966 0.94370 0.97422 0.98499 0.99239 1.01257 1.05412 1.06209 1.06483 1.07371 1.07671 1.07889 1.08583 1.09738 1.11933 1.12683 1.14377 1.15723 1.16826 1.20562 1.21587 1.23452 1.27194 1.28990 1.33068 1.36158 1.38702 1.40395 1.43602 1.44949 1.50477 1.53107 1.54949 1.66173 1.71218 1.73637 1.76931 22.20772 22.33701 22.43788 22.46970 22.48767 22.50692 22.52723 22.53841 22.55840 22.61384 22.61548 22.66600 22.69793 22.73763 31.29120 31.32791 31.45066 31.49186 31.50391 31.52824 41.42638 41.43138 41.50212 41.52350 41.52844 41.53448 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 35 36 37 38 O O O O O O N N N N N N 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 -0.249948 -0.221005 -0.190570 -0.171802 -0.178355 -0.181381 -0.275308 0.002474 -0.068524 0.014254 0.017044 -0.063029 0.548455 0.138426 -0.098803 -0.517878 -0.575225 0.371877 0.377603 -0.218296 0.039739 0.177615 -0.351915 -0.224845 -0.505699 -0.672583 0.368879 0.282755 0.268381 0.256786 0.232906 0.233589 0.255989 0.243716 0.252132 0.212644 0.235211 0.234690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N N N N C C C C C C C C C C C C C C -0.249948 -0.221005 -0.190570 -0.171802 -0.178355 -0.181381 -0.275308 0.002474 -0.068524 0.014254 0.017044 -0.063029 0.548455 0.138426 -0.098803 -0.148999 -0.292470 0.371877 0.377603 0.050085 0.039739 0.177615 -0.095129 0.241651 0.246137 0.009962 0.00000 -1.38565351e+00 4.38803201e-02 7.50010788e-01 3.82947398e+02 -5.07363725e+00 2.42509781e+02 1.18726820e+01 3.14033527e+00 1.05855058e+02 -4.2498 -0.0010 -0.0007 -0.0004 2.0442 7.5468 10.2825 27.6979 39.2962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1234 27.6971 39.2948 48.4894 59.0975 63.6997 68.2118 95.7908 114.8459 118.8661 134.1418 151.1307 163.3057 178.7727 196.7502 211.8731 221.4562 238.1198 248.5220 264.9349 271.7997 302.4067 317.4118 330.6824 340.6365 352.6787 379.8241 431.9008 446.7133 498.2569 517.6631 553.2515 565.6717 589.6737 631.9752 637.0528 653.7451 660.8916 666.2714 683.8353 691.9892 720.2590 730.3031 736.2405 780.0193 788.2629 800.8304 810.0122 812.9530 824.3935 855.2132 869.1135 917.5857 929.5578 933.0546 974.9426 979.7370 1015.4857 1081.7531 1098.6673 1099.3149 1109.0065 1132.7574 1133.1673 1137.6369 1148.8575 1199.7748 1209.2063 1220.5298 1240.1683 1248.0055 1256.9716 1272.7193 1289.3486 1310.6261 1316.3196 1352.3435 1357.9360 1368.8533 1376.0546 1388.1857 1402.4045 1409.8570 1422.7039 1434.5238 1447.0857 1462.4411 1466.8196 1468.4585 1470.0860 1485.0800 1488.2320 1520.0134 1555.6850 1565.4211 1626.8699 2999.1199 3018.4447 3019.7409 3079.2059 3095.8682 3113.4033 3136.3041 3140.3238 3154.7002 3176.3572 3184.3477 3247.0757 6.9124 4.8513 14.4392 6.6615 6.0841 6.8512 3.2300 2.8218 2.6034 1.4023 4.3890 9.2085 4.6731 7.0469 8.4781 3.3743 3.8281 1.7016 4.1114 8.0590 4.1311 8.1058 9.4391 3.7028 7.9723 6.9678 7.9359 7.3459 6.3377 7.9202 7.9088 3.8157 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