Gaussian 09 GINC-KIMIK2120 CBGUSER 000032035 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.2529999999999 0 1 AuxInfo=1/0/N:20,7,19,18,16,17,10,11,12,14,5,6,15,4,8,9,13,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:43SONCCCCC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s2s6;s8;s8;s9;s2;s12s13;s1s13;s10;s11;s16s17;s1;s19;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16711.inp" -scrdir="/scratch/" chk=000032035.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032035 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 15 19 9 13 4 6 24 5 7 21 8 22 23 9 25 26 27 28 29 10 11 12 16 30 17 31 14 32 14 15 33 34 35 18 36 18 37 38 20 39 40 41 42 43 1.828 1.8056 1.3435 1.3588 1.466 1.4534 1.0202 1.5396 1.5287 1.0982 1.51 1.094 1.0989 1.5056 1.097 1.0931 1.0966 1.0957 1.0943 1.3858 1.3857 1.3511 1.3948 1.0861 1.3949 1.0862 1.4153 1.0803 1.3755 1.4697 1.0808 1.0952 1.0953 1.3947 1.0861 1.3948 1.0861 1.0861 1.5168 1.0946 1.0946 1.0954 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 9 4 4 6 3 3 3 5 5 7 4 4 4 8 8 22 3 3 3 9 9 25 4 4 4 27 27 28 5 5 10 2 2 6 8 8 16 8 8 17 9 9 14 2 2 14 12 12 13 1 1 1 13 13 34 10 10 18 11 11 18 16 16 17 1 1 1 20 20 39 19 19 19 41 41 42 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 13 6 24 24 5 7 21 7 21 21 8 22 23 22 23 23 9 25 26 25 26 26 27 28 29 28 29 29 10 11 11 6 12 12 16 30 30 17 31 31 14 32 32 14 15 15 13 33 33 13 34 35 34 35 35 18 36 36 18 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 97.9593 105.2457 110.6191 109.2713 109.7539 109.5178 108.3344 109.1492 112.5344 109.5693 107.6663 113.6026 112.8396 110.4815 104.4764 109.2821 105.7051 111.8708 110.9334 113.0761 108.6807 103.9561 107.9888 110.875 111.6352 111.5413 107.6886 106.3762 108.5001 119.3363 119.3432 121.3204 114.8782 113.0542 132.0675 119.3382 121.3158 119.3452 119.3336 121.2751 119.3909 105.0082 127.4587 127.533 110.5609 116.2617 133.1774 106.1309 127.4539 126.4151 112.16 108.4604 108.6185 109.7068 110.0478 107.7296 120.0022 119.9965 120.0013 120.0019 120.0051 119.993 120.0037 119.9952 120.001 110.5706 109.3723 109.3687 109.5243 109.5185 108.452 111.569 111.5695 109.8963 108.5457 107.5463 107.5475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 19 15 15 15 13 13 9 9 6 6 6 24 24 24 4 4 4 24 24 24 3 3 3 7 7 7 21 21 21 3 3 3 5 5 5 21 21 21 4 4 22 22 23 23 3 3 25 25 26 26 5 5 11 11 5 5 10 10 2 2 6 6 8 8 30 30 8 8 31 31 9 9 32 32 2 2 15 15 2 2 2 14 14 14 10 10 36 36 11 11 37 37 1 1 1 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 19 19 19 9 9 13 13 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 34 35 20 39 40 6 12 14 15 5 7 21 5 7 21 9 25 26 9 25 26 8 22 23 8 22 23 8 22 23 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 2 12 2 12 2 12 16 30 16 30 17 31 17 31 14 32 14 32 18 36 18 36 18 37 18 37 13 33 13 33 12 33 12 33 1 34 35 1 34 35 17 38 17 38 16 38 16 38 41 42 43 41 42 43 41 42 43 179.9996 -58.6805 58.1428 -179.9999 59.3131 -59.3225 179.9968 0.0004 0.0005 -179.9998 56.4764 179.5565 -63.4752 177.4136 -59.5063 57.462 179.9038 58.3652 -63.1275 59.2536 -62.2851 176.2222 -178.3253 -59.6373 58.4522 61.1173 179.8053 -62.1052 -58.6313 60.0568 178.1463 52.8803 -67.1924 171.2364 174.1158 54.0431 -67.5281 -65.0383 174.889 53.3178 -89.9757 90.0081 146.6376 -33.3786 33.9008 -146.1154 90.0056 -89.9988 -147.1664 32.8292 -32.3352 147.6604 179.9894 -0.3259 0.0059 179.6906 -179.9834 -0.2158 0.0001 179.7677 -0.0011 -179.9813 -179.9967 0.0231 -0.0081 179.9301 -179.6992 0.239 -0.0038 179.9393 -179.7758 0.1673 0.0013 -179.9907 179.9815 -0.0105 -0.0012 179.9909 179.9992 -0.0087 -89.9978 149.4012 31.039 90.0018 -30.5992 -148.9614 0.0045 -179.996 -179.9337 0.0658 0.0015 -179.998 -179.9416 0.0589 -60.8084 60.7946 179.994 59.7879 -178.6091 -59.4097 178.6035 -59.7935 59.4059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 11542 LenP2D= 35413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00132 0.00224 0.00298 0.00300 0.00347 0.00419 0.00547 0.00691 0.00770 0.01590 0.01642 0.01810 0.02014 0.02134 0.02157 0.02158 0.02159 0.02160 0.02183 0.02214 0.02231 0.02262 0.02348 0.03101 0.04026 0.04194 0.04339 0.04968 0.05026 0.05204 0.05350 0.05497 0.05567 0.05603 0.05622 0.05729 0.06069 0.06262 0.06525 0.06842 0.09370 0.10047 0.10871 0.11281 0.12319 0.12908 0.13291 0.13611 0.13812 0.15697 0.15946 0.15982 0.15998 0.16000 0.16000 0.16001 0.16001 0.16007 0.16019 0.16034 0.16046 0.16154 0.17021 0.18320 0.18975 0.21275 0.21888 0.22004 0.22008 0.22080 0.22282 0.22913 0.23264 0.24437 0.24764 0.24989 0.25008 0.25511 0.26594 0.28799 0.29834 0.30498 0.31033 0.31919 0.32862 0.33756 0.33907 0.33947 0.34096 0.34141 0.34189 0.34195 0.34201 0.34226 0.34256 0.34287 0.34314 0.34421 0.34470 0.34862 0.35257 0.35264 0.35267 0.35268 0.35325 0.35844 0.35925 0.36041 0.37180 0.38571 0.42340 0.42647 0.43176 0.44256 0.45824 0.46433 0.46601 0.47715 0.48334 0.50258 0.52487 0.54850 RFO step: Lambda=-2.84376375D-08. 1 2 3 0.00204801 0.00000301 0.00000000 0.00000097 0.00000001 0.00000001 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 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.63359 3.58773 2.66713 2.67256 2.79931 2.79653 1.94201 2.95668 2.91047 2.11815 2.87229 2.09232 2.08906 2.82940 2.11520 2.09292 2.09125 2.09061 2.08417 2.68141 2.68500 2.62368 2.67210 2.07333 2.66942 2.07454 2.73285 2.05699 2.62437 2.80284 2.05632 2.08250 2.08428 2.67189 2.07146 2.67363 2.07162 2.07091 2.90247 2.08810 2.08746 2.08719 2.08731 2.08977 1.70411 1.87057 2.02155 1.96862 1.95089 1.91704 1.90534 1.93689 1.94426 1.87260 1.88764 1.97897 1.88796 1.87616 1.91266 1.94075 1.86294 1.96538 1.96935 1.89063 1.86966 1.90800 1.85726 1.93891 1.92144 1.93312 1.89065 1.88513 1.89325 2.11733 2.10331 2.06237 2.05795 1.90336 2.32157 2.11270 2.08025 2.09022 2.11284 2.08242 2.08785 1.87531 2.19397 2.21389 1.90388 2.04004 2.33906 1.87165 2.21718 2.19432 1.94923 1.86896 1.86555 1.92988 1.93128 1.91688 2.09690 2.09191 2.09437 2.09674 2.09303 2.09340 2.08482 2.09931 2.09904 1.90797 1.88702 1.88410 1.93992 1.94073 1.90249 1.94041 1.93941 1.92339 1.88756 1.88604 1.88518 3.02658 -1.14151 0.91198 3.11278 0.99868 -1.05708 3.12124 0.00257 -0.00130 3.12154 1.39248 -2.75417 -0.67525 -2.61169 -0.47516 1.60376 3.13788 1.01856 -1.03297 0.85046 -1.26886 2.96279 -2.97750 -0.85238 1.15329 1.19240 -2.96567 -0.96000 -0.87049 1.25463 -3.02289 1.10615 -0.98814 -3.08196 -3.05693 1.13197 -0.96185 -1.00311 -3.09740 1.09197 -1.83521 1.28589 2.33671 -0.82538 0.28130 -2.88079 1.22865 -1.94258 -2.87944 0.23252 -0.87373 2.23822 3.12205 -0.02581 0.00049 3.13581 -3.12046 0.03480 0.00127 -3.12666 -0.00281 3.13427 -3.11669 0.02039 -0.00266 3.13600 -3.13794 0.00072 -0.00086 -3.13672 3.12702 -0.00883 0.00198 -3.13195 -3.13504 0.01422 -0.00040 3.13366 -3.11873 0.01533 -1.56563 2.63821 0.51035 1.55131 -0.52804 -2.65590 0.00304 3.13928 -3.13561 0.00062 -0.00131 -3.13754 3.13455 -0.00169 -1.05622 1.04715 3.13620 1.02545 3.12883 -1.06531 -3.13479 -1.03141 1.05763 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00000 0.00000 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-0.00033 -0.00043 -0.00036 -0.00037 -0.00036 -0.00035 -0.00036 -0.00035 -0.00034 -0.00036 -0.00034 -0.00023 -0.00020 -0.00023 -0.00020 -0.00018 -0.00021 -0.00021 -0.00018 -0.00021 0.00007 0.00002 0.00011 0.00006 0.00000 -0.00005 0.00027 0.00028 0.00017 0.00018 0.00021 0.00022 -0.00009 -0.00010 -0.00004 -0.00005 0.00010 0.00011 0.00004 0.00006 -0.00034 -0.00028 -0.00034 -0.00028 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00020 0.00012 0.00014 0.00006 0.00002 0.00009 0.00020 0.00027 -0.00157 -0.00149 -0.00156 -0.00175 -0.00167 -0.00175 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00005 0.00008 0.00007 -0.00002 0.00001 0.00000 0.00014 0.00017 0.00016 -0.00031 -0.00002 0.00010 0.00004 -0.00011 -0.00005 -0.00004 0.00010 0.00002 -0.00001 -0.00007 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00001 -0.00002 0.00010 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00026 -0.00005 0.00025 0.00016 0.00011 0.00006 -0.00004 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00007 -0.00001 0.00007 0.00004 -0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00002 -0.00006 -0.00002 0.00002 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00008 0.00005 0.00003 -0.00011 0.00007 0.00000 0.00004 -0.00004 -0.00019 0.00007 0.00030 0.00012 -0.00022 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00002 0.00005 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00169 0.00177 0.00188 0.00023 0.00030 0.00022 0.00025 0.00028 -0.00018 -0.00039 0.00021 0.00025 0.00020 0.00077 0.00081 0.00075 0.00052 0.00056 0.00057 -0.00006 -0.00001 0.00000 -0.00023 -0.00026 -0.00027 -0.00024 -0.00027 -0.00028 -0.00019 -0.00022 -0.00023 -0.00021 -0.00018 -0.00020 -0.00015 -0.00012 -0.00013 -0.00019 -0.00016 -0.00017 0.00008 0.00001 0.00014 0.00006 0.00004 -0.00003 0.00030 0.00027 0.00028 0.00025 0.00026 0.00023 -0.00010 -0.00010 -0.00003 -0.00003 0.00010 0.00012 0.00003 0.00005 -0.00027 -0.00014 -0.00024 -0.00012 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00016 0.00012 0.00003 -0.00001 0.00001 0.00005 0.00028 0.00031 -0.00315 -0.00321 -0.00305 -0.00343 -0.00349 -0.00333 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 -0.00008 -0.00011 -0.00013 -0.00013 -0.00008 -0.00009 -0.00009 3.63328 3.58771 2.66723 2.67260 2.79919 2.79648 1.94197 2.95678 2.91049 2.11814 2.87222 2.09232 2.08905 2.82937 2.11519 2.09291 2.09124 2.09061 2.08414 2.68140 2.68503 2.62368 2.67210 2.07333 2.66939 2.07454 2.73280 2.05700 2.62436 2.80294 2.05631 2.08253 2.08426 2.67188 2.07146 2.67364 2.07161 2.07091 2.90251 2.08809 2.08744 2.08718 2.08731 2.08975 1.70436 1.87052 2.02180 1.96878 1.95100 1.91711 1.90531 1.93690 1.94427 1.87258 1.88761 1.97898 1.88791 1.87609 1.91265 1.94082 1.86298 1.96537 1.96936 1.89064 1.86962 1.90804 1.85724 1.93884 1.92142 1.93314 1.89067 1.88517 1.89326 2.11735 2.10331 2.06236 2.05801 1.90335 2.32152 2.11270 2.08025 2.09022 2.11285 2.08238 2.08788 1.87534 2.19389 2.21394 1.90391 2.03993 2.33913 1.87165 2.21722 2.19429 1.94904 1.86904 1.86584 1.93000 1.93105 1.91680 2.09691 2.09189 2.09439 2.09674 2.09303 2.09340 2.08481 2.09932 2.09904 1.90787 1.88704 1.88415 1.93990 1.94074 1.90252 1.94038 1.93939 1.92339 1.88758 1.88606 1.88519 3.02827 -1.13973 0.91386 3.11302 0.99898 -1.05685 3.12149 0.00284 -0.00148 3.12115 1.39270 -2.75392 -0.67506 -2.61092 -0.47435 1.60451 3.13840 1.01913 -1.03240 0.85040 -1.26887 2.96279 -2.97773 -0.85264 1.15301 1.19216 -2.96594 -0.96028 -0.87068 1.25441 -3.02312 1.10593 -0.98832 -3.08215 -3.05708 1.13185 -0.96198 -1.00330 -3.09756 1.09180 -1.83513 1.28589 2.33685 -0.82531 0.28135 -2.88082 1.22895 -1.94231 -2.87916 0.23277 -0.87347 2.23845 3.12195 -0.02592 0.00046 3.13578 -3.12035 0.03492 0.00130 -3.12661 -0.00308 3.13413 -3.11693 0.02027 -0.00265 3.13601 -3.13793 0.00073 -0.00088 -3.13673 3.12699 -0.00886 0.00213 -3.13183 -3.13501 0.01421 -0.00039 3.13371 -3.11845 0.01565 -1.56878 2.63500 0.50730 1.54788 -0.53152 -2.65922 0.00305 3.13929 -3.13561 0.00064 -0.00131 -3.13755 3.13454 -0.00171 -1.05629 1.04707 3.13612 1.02534 3.12870 -1.06544 -3.13487 -1.03150 1.05754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.009563 0.002048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204294e-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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 15 19 9 13 4 6 24 5 7 21 8 22 23 9 25 26 27 28 29 10 11 12 16 30 17 31 14 32 14 15 33 34 35 18 36 18 37 38 20 39 40 41 42 43 1.9228 1.8985 1.4114 1.4143 1.4813 1.4799 1.0277 1.5646 1.5402 1.1209 1.52 1.1072 1.1055 1.4973 1.1193 1.1075 1.1066 1.1063 1.1029 1.4189 1.4208 1.3884 1.414 1.0972 1.4126 1.0978 1.4462 1.0885 1.3888 1.4832 1.0882 1.102 1.103 1.4139 1.0962 1.4148 1.0963 1.0959 1.5359 1.105 1.1046 1.1045 1.1046 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 9 4 4 6 3 3 3 5 5 7 4 4 4 8 8 22 3 3 3 9 9 25 4 4 4 27 27 28 5 5 10 2 2 6 8 8 16 8 8 17 9 9 14 2 2 14 12 12 13 1 1 1 13 13 34 10 10 18 11 11 18 16 16 17 1 1 1 20 20 39 19 19 19 41 41 42 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 13 6 24 24 5 7 21 7 21 21 8 22 23 22 23 23 9 25 26 25 26 26 27 28 29 28 29 29 10 11 11 6 12 12 16 30 30 17 31 31 14 32 32 14 15 15 13 33 33 13 34 35 34 35 35 18 36 36 18 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 97.6382 107.1756 115.8264 112.7936 111.7779 109.8385 109.1681 110.9756 111.3978 107.2922 108.1539 113.3865 108.1719 107.4959 109.5872 111.1968 106.7383 112.6082 112.8354 108.325 107.1239 109.3202 106.4131 111.0912 110.0906 110.7597 108.3261 108.0102 108.475 121.3139 120.5108 118.1653 117.912 109.0546 133.0163 121.0486 119.1896 119.7608 121.0567 119.3136 119.625 107.4473 125.7053 126.8468 109.0845 116.8854 134.0182 107.2378 127.0353 125.7253 111.6824 107.0838 106.888 110.5738 110.6539 109.8289 120.1434 119.8577 119.9987 120.1344 119.9217 119.9431 119.4514 120.2816 120.2663 109.3185 108.1182 107.9509 111.1491 111.1957 109.0048 111.1771 111.1201 110.202 108.1494 108.0619 108.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 19 15 15 15 13 13 9 9 6 6 6 24 24 24 4 4 4 24 24 24 3 3 3 7 7 7 21 21 21 3 3 3 5 5 5 21 21 21 4 4 22 22 23 23 3 3 25 25 26 26 5 5 11 11 5 5 10 10 2 2 6 6 8 8 30 30 8 8 31 31 9 9 32 32 2 2 15 15 2 2 2 14 14 14 10 10 36 36 11 11 37 37 1 1 1 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 15 15 15 19 19 19 9 9 13 13 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 13 34 35 20 39 40 6 12 14 15 5 7 21 5 7 21 9 25 26 9 25 26 8 22 23 8 22 23 8 22 23 27 28 29 27 28 29 27 28 29 10 11 10 11 10 11 2 12 2 12 2 12 16 30 16 30 17 31 17 31 14 32 14 32 18 36 18 36 18 37 18 37 13 33 13 33 12 33 12 33 1 34 35 1 34 35 17 38 17 38 16 38 16 38 41 42 43 41 42 43 41 42 173.4103 -65.4036 52.2528 178.3493 57.2201 -60.5661 178.8336 0.1472 -0.0744 178.8508 79.7835 -157.8022 -38.6891 -149.6387 -27.2244 91.8887 179.7873 58.3595 -59.1849 48.7276 -72.7003 169.7554 -170.5982 -48.8377 66.0784 68.3193 -169.9201 -55.004 -49.8753 71.8852 -173.1987 63.3775 -56.6164 -176.5831 -175.1492 64.8569 -55.1098 -57.474 -177.4678 62.5654 -105.1497 73.6758 133.8838 -47.2907 16.1174 -165.0571 70.3964 -111.3018 -164.9796 13.3223 -50.0611 128.2407 178.8803 -1.4791 0.0281 179.6687 -178.7891 1.9939 0.0727 -179.1443 -0.1609 179.5806 -178.5734 1.1682 -0.1523 179.6798 -179.7909 0.0412 -0.0495 -179.7208 179.1651 -0.5062 0.1134 -179.4477 -179.6244 0.8146 -0.0229 179.5454 -178.6899 0.8785 -89.7039 151.1583 29.2409 88.8836 -30.2542 -152.1716 0.1744 179.8675 -179.6574 0.0357 -0.0749 -179.7681 179.5963 -0.0969 -60.5171 59.9975 179.691 58.7541 179.2687 -61.0378 -179.6102 -59.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 266.2529999999999 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3.603409 4.936740 5.799417 2.646830 5.877612 7.136681 1.388394 8.318664 7.442394 0.000000 2.829213 1.414258 4.352722 5.788065 6.232688 3.681215 6.696021 7.712989 2.273987 8.739550 8.285137 2.282618 0.000000 3.754644 2.283226 4.597564 6.029577 6.739808 3.769167 6.911061 8.164759 2.285398 9.280504 8.587209 1.446163 1.388757 0.000000 1.922815 2.469238 5.457162 6.852549 7.093103 4.948415 7.689965 8.585276 3.659791 9.496518 9.272357 3.755248 1.483201 2.644087 0.000000 11.271361 8.684039 6.144939 4.772821 3.864244 6.938377 4.720560 2.466273 8.330300 1.414016 2.819201 9.561045 10.089334 10.584714 10.872485 0.000000 11.434506 8.318803 5.896501 4.560469 3.857645 6.226997 5.060702 2.466792 7.705469 2.819639 1.412597 8.805566 9.696068 9.979300 10.675668 2.442950 0.000000 11.998611 9.120397 6.590396 5.183824 4.375647 7.157855 5.351247 2.855880 8.618843 2.450817 2.450274 9.781900 10.523176 10.903536 11.412529 1.413903 1.414824 0.000000 1.898543 4.959174 7.461582 8.755468 8.835344 7.366110 9.284837 10.302395 6.244369 10.922508 11.238729 6.435894 4.243652 5.299334 2.876129 12.318627 12.599680 13.101261 0.000000 2.809422 6.185289 8.362350 9.605092 9.718292 8.474266 9.925384 11.161144 7.412423 11.639854 12.205279 7.597574 5.530971 6.499189 4.282812 13.032318 13.540078 13.926384 1.535918 0.000000 8.067576 5.005348 2.153936 1.120876 2.178747 2.660908 2.168915 2.724469 4.096928 3.879115 2.915165 5.049994 6.257076 6.303487 7.450608 4.863698 4.132001 4.971491 9.572063 10.496666 0.000000 7.379841 4.327751 2.634282 2.180469 1.107208 2.828240 3.499064 2.159748 4.071160 3.349676 2.771188 5.392203 5.735900 6.282875 6.583400 4.545670 4.136110 4.865000 8.492619 9.510712 2.565808 0.000000 7.187385 4.800175 2.760483 2.170275 1.105484 3.694180 2.734922 2.178860 4.760550 2.681695 3.460314 6.094382 6.174517 6.854715 6.848976 4.088389 4.637132 4.892338 8.271965 9.045241 3.077557 1.775678 0.000000 5.721011 3.348361 1.027666 2.104747 3.358590 2.091542 2.500349 4.636475 2.649260 5.512803 5.342770 3.482237 4.362249 4.445893 5.491897 6.782968 6.643350 7.277231 7.393047 8.184176 2.694423 3.640408 3.504260 0.000000 6.739294 3.385935 2.174517 2.819644 3.723077 1.119316 4.059910 4.764026 2.116963 6.064109 4.818494 2.785042 4.377217 4.135080 5.755941 7.149250 6.123742 7.179470 8.303025 9.427227 2.514816 3.390172 4.422067 2.580470 0.000000 6.206157 2.710467 2.108842 2.750407 2.884360 1.107527 4.219900 4.108354 2.136734 5.386504 4.379051 3.367065 4.001644 4.316277 5.105975 6.571347 5.771086 6.738317 7.498985 8.683433 2.893015 2.159919 3.418059 2.978589 1.783270 0.000000 7.902290 5.723877 2.758364 2.196224 3.532965 3.990941 1.106639 4.121816 4.963019 4.616180 4.804441 5.711207 6.782619 6.797691 7.870156 5.618062 5.772101 6.133397 9.531197 10.138907 2.500215 4.351023 3.777942 2.421146 4.063501 4.646659 0.000000 7.246090 5.387246 2.688671 2.183248 2.849671 4.153990 1.106303 3.619104 5.053134 3.825620 4.745281 6.073012 6.543278 6.919049 7.368439 5.040105 5.769540 5.898367 8.661557 9.183008 3.094376 3.783884 2.567792 2.629905 4.655564 4.557544 1.794002 0.000000 8.825254 6.482104 3.427282 2.189204 2.779671 4.652407 1.102894 2.800659 5.880607 2.961944 3.629259 6.878071 7.727004 7.955510 8.706656 3.872065 4.403126 4.509950 10.264168 10.885394 2.526978 3.823882 3.019677 3.579177 4.817837 4.928468 1.787666 1.792646 0.000000 9.407986 7.229981 4.853823 3.731321 2.765206 5.894521 3.528270 2.176156 7.100109 1.097157 3.431461 8.386171 8.595214 9.233899 9.234845 2.177926 3.916783 3.442802 10.406675 11.009982 4.312595 3.639238 2.436350 5.422114 6.390961 5.628444 4.581532 3.422768 2.996032 0.000000 9.755021 6.425520 4.279477 3.234702 2.752900 4.261955 4.294885 2.179741 5.716380 3.432557 1.097799 6.765068 7.753308 7.951864 8.819956 3.916919 2.175713 3.442115 10.989950 12.051674 2.640171 2.633091 3.802824 5.115025 4.090456 3.763087 4.921541 5.080126 4.106612 4.340336 0.000000 5.755940 3.330425 4.008473 5.184321 6.215110 3.052459 6.065501 7.434573 2.208285 8.655892 7.593566 1.088515 3.336341 2.272497 4.787032 9.822564 8.896275 9.934180 7.440877 8.560650 5.090815 5.867228 6.645082 3.794595 2.777559 3.860516 5.742930 6.412551 7.018044 8.812702 6.853230 0.000000 4.021236 3.333294 5.617395 7.046771 7.813562 4.798557 7.866349 9.230458 3.339067 10.349237 9.623249 2.274008 2.208504 1.088155 3.060313 11.649194 11.005997 11.951869 5.469561 6.611608 7.279558 7.363449 7.928241 5.375121 5.051016 5.366969 7.666552 7.871233 8.922183 10.297291 8.958005 2.754354 0.000000 2.481256 3.351962 6.406473 7.817188 8.084762 5.755792 8.694864 9.562418 4.382553 10.521987 10.172776 4.198337 2.136140 2.884751 1.102014 11.884315 11.574390 12.369962 3.040539 4.464976 8.339645 7.515931 7.895526 6.419641 6.452355 5.906298 8.823529 8.417645 9.719822 10.296766 9.651476 5.131876 2.936597 0.000000 2.479093 2.587158 5.507815 6.791196 6.785195 5.017566 7.705844 8.235514 3.940602 9.103165 8.946164 4.346502 2.137856 3.454795 1.102954 10.461575 10.324058 11.020151 2.907067 4.376376 7.435887 6.201001 6.480311 5.720337 5.919672 4.947674 8.036889 7.352041 8.657107 8.830559 8.539172 5.417544 4.012561 1.804313 0.000000 11.889441 9.507451 6.977116 5.631909 4.739195 7.874051 5.372674 3.455069 9.226362 2.178153 3.915345 10.471532 10.903191 11.451463 11.615266 1.096168 3.438167 2.179569 12.875127 13.493430 5.816525 5.473718 4.775099 7.553167 8.137705 7.533975 6.256346 5.548239 4.470654 2.504348 5.013048 10.762199 12.516591 12.652159 11.182342 0.000000 12.164581 8.908602 6.585907 5.310838 4.730499 6.734578 5.899060 3.456339 8.204862 3.915870 2.177634 9.219034 10.249887 10.440914 11.286874 3.437720 1.096252 2.179869 13.351247 14.356423 4.704635 4.862442 5.597228 7.330396 6.482456 6.261092 6.502342 6.695234 5.274155 5.013011 2.502108 9.219633 11.435454 12.131300 10.953564 4.346294 0.000000 13.092092 10.206114 7.664128 6.242886 5.471519 8.213826 6.335886 3.951755 9.683983 3.445179 3.444384 10.825837 11.607391 11.969257 12.500578 2.182363 2.183029 1.095879 14.180850 14.996159 5.974465 5.940216 5.968801 8.329232 8.182604 7.789752 7.063210 6.889152 5.429789 4.349058 4.347664 10.940434 13.011761 13.452360 12.096937 2.514565 2.514354 0.000000 2.475923 5.333571 8.086046 9.430266 9.536554 7.811664 10.059172 11.012955 6.579045 11.720472 11.861835 6.601320 4.403870 5.328434 2.967545 13.112110 13.238042 13.821829 1.104974 2.191954 10.170752 9.104373 9.056572 8.031132 8.679029 7.927926 10.268795 9.510538 11.059361 11.268734 11.528873 7.569515 5.324279 2.717990 3.096663 13.718240 13.932777 14.903919 0.000000 2.473339 4.832511 7.282640 8.485628 8.376376 7.190498 9.086853 9.795979 6.206993 10.378631 10.742167 6.605142 4.363290 5.589712 2.998461 11.750896 12.073302 12.540793 1.104635 2.192286 9.327897 7.984705 7.773018 7.355605 8.187917 7.170876 9.456799 8.454045 10.008827 9.861337 10.531120 7.662598 5.923865 3.325440 2.611215 12.289590 12.834447 13.605523 1.798931 0.000000 3.003884 6.566166 8.725870 10.023324 10.291148 8.829213 10.280701 11.759957 7.681887 12.272281 12.783806 7.689126 5.761281 6.534700 4.612041 13.675859 14.136772 14.554496 2.191944 1.104493 10.878649 10.119180 9.663840 8.432279 9.713317 9.154555 10.380139 9.561792 11.278226 11.653931 12.596305 8.575209 6.493836 4.667103 4.943194 14.153550 14.938644 15.632572 2.543086 3.113159 0.000000 2.998208 6.165501 7.987608 9.141678 9.229624 8.284500 9.332935 10.632621 7.364247 11.002651 11.755516 7.688964 5.727728 6.745159 4.629900 12.381680 13.056045 13.348323 2.191274 1.104558 10.095969 9.128130 8.476947 7.791059 9.276183 8.508338 9.577780 8.513710 10.252192 10.304493 11.692499 8.653436 6.988192 5.041721 4.654972 12.779094 13.923116 14.404529 3.112578 2.544918 1.788852 0.000000 3.806224 7.049666 9.296113 10.505185 10.508448 9.377763 10.856683 11.922085 8.332733 12.362890 12.973702 8.547301 6.402321 7.414331 5.056457 13.737379 14.290168 14.648869 2.180610 1.105857 11.409470 10.261436 9.801798 9.178835 10.351951 9.503243 11.126269 10.093423 11.787481 11.713159 12.835813 9.530811 7.504344 5.130135 5.006136 14.168442 15.110872 15.706875 2.543495 2.541197 1.788912 1.788407 0.000000 0.5790879 0.0893683 0.0822869 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 11413 LenP2D= 34774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.08D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 230 230 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1188.02566973372 -1188.14916203549 -0.123492301775 -1188.39293070782 -0.243768672327 -1188.38797129348 0.004959414339 -1188.42763792734 -0.039666633854 -1188.42966949394 -0.002031566598 -1188.42969858350 -0.000029089568 -1188.42971575727 -0.000017173767 -1188.42992185256 -0.000206095287 -1188.42992164909 0.000000203470 -1188.42992212001 -0.000000470925 -1188.42992219629 -0.000000076275 -1188.42992220936 -0.000000013077 -1188.42992220986 -0.000000000497 -1188.42992220990 -0.000000000043 -1188.42992220990 0.000000000003 -1188.42992221 16 1.184910098517e+03 -5.871686211556e+03 1.954861436825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49950574e-01 5.71099978e-01 -4.68105431e-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 39 40 41 42 43 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011393413 -0.000320168 0.036825297 -0.002507389 -0.026419832 -0.010786373 0.000707513 -0.012980929 -0.002231543 -0.000613127 -0.011949264 0.006892580 -0.010064562 -0.005112146 -0.006630880 0.030269050 0.011185867 -0.006633638 -0.004721238 -0.000355640 0.002532331 0.033803533 0.002548720 0.007350532 -0.081357121 0.009180003 0.009298306 -0.009833700 -0.013486783 0.006348212 -0.010117116 0.010585044 -0.007384308 0.004855432 0.024665667 0.010021925 0.045308420 -0.005740078 -0.006714303 0.022810528 0.004445565 0.000978772 0.001220417 0.010558454 -0.016967615 -0.005473584 -0.010560665 0.005965335 -0.007424079 0.008908709 -0.006720320 -0.013834941 -0.001681357 -0.001350143 0.013824095 -0.011536771 -0.012673909 0.003400882 -0.004870215 0.002714631 -0.011150190 0.010955802 -0.005457222 0.006396151 0.006671913 -0.002095787 0.005617043 -0.002531351 0.005335966 0.006271445 0.001975578 0.008595030 -0.005755957 0.012007248 -0.006577317 -0.006173329 -0.005611210 -0.000375453 0.004037704 0.004083291 0.004696873 0.003282243 -0.004674088 -0.000661027 -0.006374227 -0.000882841 -0.000848761 0.005462669 -0.002952328 0.002595978 0.005221429 0.004459800 -0.002627443 -0.002621854 0.003620644 0.000976894 0.004680240 0.001066177 0.000392322 0.005211164 0.002875688 -0.001822104 -0.002971758 -0.003584608 -0.004737476 -0.003384100 -0.005458767 0.002747980 -0.004179206 0.004161285 -0.003807901 -0.006684379 -0.001022374 -0.000841958 0.004784337 0.004766987 -0.004463503 -0.003263879 -0.002236711 -0.006811839 0.002209231 0.002377639 0.005230866 -0.004095645 -0.003132053 0.003109014 0.004621268 -0.003999903 -0.003388023 0.081357121 0.012140186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.46195553459 -1188.46196875632 -0.000013221727 -1188.46196876552 -0.000000009203 -1188.46196883167 -0.000000066151 -1188.46196884607 -0.000000014396 -1188.46196884836 -0.000000002291 -1188.46196884839 -0.000000000035 -1188.46196884840 -0.000000000010 -1188.46196885 8 1.183255693370e+03 -5.798562054469e+03 1.919407641603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.065042 -18.819138 -13.976597 -9.958614 -9.955253 -9.933652 -9.933204 -9.928234 -9.921937 -9.908830 -9.905660 -9.905295 -9.902185 -9.901776 -9.900830 -9.899153 -9.898648 -9.891830 -9.889244 -9.880990 -7.665591 -5.689241 -5.684802 -5.673930 -1.008779 -0.824365 -0.771754 -0.738928 -0.727771 -0.714924 -0.700132 -0.675068 -0.668366 -0.647746 -0.612625 -0.606986 -0.573704 -0.542379 -0.538242 -0.534235 -0.525495 -0.504881 -0.492928 -0.457497 -0.453994 -0.426830 -0.421313 -0.409502 -0.407370 -0.399614 -0.398344 -0.393367 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29.697262 57.409206 57.403552 57.408576 57.407728 57.414278 57.406542 57.407363 57.410224 57.382567 57.384123 57.393209 57.387806 57.386017 57.396160 57.391512 57.386233 57.381481 80.072112 105.844359 495.120721 1.183255693370D+03 PT5201.900S Mon May 1 02:44:04 2017 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 39 40 41 42 43 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.239958 -0.180710 -0.261471 -0.031236 -0.604880 -0.527234 -0.748950 0.498068 0.323400 -0.407110 -0.438185 -0.418940 0.384134 -0.392135 -0.864600 -0.251429 -0.235577 -0.247333 -0.625903 -0.669152 0.207672 0.221654 0.235891 0.246460 0.202043 0.236098 0.205587 0.227287 0.235979 0.249441 0.241586 0.264018 0.263659 0.271836 0.276241 0.229949 0.228188 0.231580 0.247868 0.251682 0.230605 0.232868 0.221095 0.00000 -9.93365 -9.93320 -9.92823 -9.92194 -9.90883 -9.90566 -9.90530 -9.90218 -9.90178 -9.90083 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191.60655 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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-0.000018357 -0.000010060 0.000009371 0.000002897 0.000000770 -0.000001555 0.000003158 -0.000007913 -0.000002054 -0.000001134 -0.000000001 0.000006955 0.000008044 0.000009425 -0.000000875 -0.000010075 0.000005171 -0.000004271 0.000000297 0.000013672 0.000006885 0.000002878 0.000001515 0.000004244 0.000000648 -0.000000655 0.000002368 -0.000001195 0.000003024 0.000003878 0.000002588 -0.000004617 0.000002005 -0.000000243 -0.000003963 -0.000003336 -0.000002258 -0.000002807 0.000003063 -0.000007653 0.000000414 -0.000001536 -0.000004572 -0.000002470 -0.000005746 -0.000009561 -0.000005806 0.000002323 0.000009621 -0.000000933 0.000001035 0.000000694 -0.000000114 -0.000001036 -0.000001227 0.000000301 0.000001249 0.000000546 -0.000004997 -0.000001689 0.000009166 -0.000003421 0.000001280 0.000009191 0.000003127 -0.000002483 0.000001511 -0.000000382 -0.000000499 -0.000000107 0.000003920 -0.000001600 0.000004526 266.2529999999999 AuxInfo=1/0/N:20,7,19,18,16,17,10,11,12,14,5,6,15,4,8,9,13,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:43SONCCCCC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s2s6;s8;s8;s9;s2;s12s13;s1s13;s10;s11;s16s17;s1;s19;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000032035 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:20,7,19,18,16,17,10,11,12,14,5,6,15,4,8,9,13,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:43SONCCCCC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s2s6;s8;s8;s9;s2;s12s13;s1s13;s10;s11;s16s17;s1;s19;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28803.inp" -scrdir="/scratch/" chk=000032035-Freq.chk nprocshared=8 mem=21GB #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 000032035 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000127 0.000035 0.106573 0.026391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.4367609975 254 584 254 78 78 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 43 43 43 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 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:20,7,19,18,16,17,10,11,12,14,5,6,15,4,8,9,13,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:43SONCCCCC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s2s6;s8;s8;s9;s2;s12s13;s1s13;s10;s11;s16s17;s1;s19;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575901 0.000000 5.926703 3.116757 0.000000 7.302616 4.488172 1.481330 0.000000 7.641094 4.829417 2.493081 1.564609 0.000000 5.866364 2.492431 1.479859 2.508850 3.210085 0.000000 7.787083 5.499042 2.462646 1.540156 2.564845 3.795400 0.000000 9.151355 6.307133 3.854328 2.578014 1.519950 4.498155 3.158556 0.000000 4.687002 1.411386 2.476956 3.829947 4.508332 1.497253 4.905004 5.897287 0.000000 9.859158 7.340610 4.855060 3.567532 2.562313 5.722315 3.607070 1.418941 7.055922 0.000000 10.046125 6.907285 4.539464 3.281100 2.553802 4.839655 4.043197 1.420840 6.309914 2.436274 0.000000 4.793175 2.280157 3.603408 4.936740 5.799418 2.646830 5.877611 7.136680 1.388393 8.318664 7.442394 0.000000 2.829213 1.414258 4.352721 5.788066 6.232688 3.681215 6.696021 7.712989 2.273987 8.739550 8.285137 2.282619 0.000000 3.754643 2.283225 4.597563 6.029577 6.739807 3.769166 6.911060 8.164759 2.285397 9.280504 8.587208 1.446163 1.388757 0.000000 1.922815 2.469238 5.457161 6.852549 7.093103 4.948415 7.689964 8.585276 3.659791 9.496518 9.272357 3.755249 1.483200 2.644087 0.000000 11.271362 8.684039 6.144940 4.772821 3.864244 6.938378 4.720560 2.466273 8.330301 1.414016 2.819201 9.561045 10.089335 10.584714 10.872485 0.000000 11.434506 8.318804 5.896502 4.560469 3.857646 6.226998 5.060702 2.466793 7.705470 2.819639 1.412597 8.805566 9.696069 9.979299 10.675668 2.442950 0.000000 11.998611 9.120398 6.590397 5.183824 4.375647 7.157856 5.351248 2.855881 8.618844 2.450817 2.450275 9.781900 10.523177 10.903536 11.412529 1.413903 1.414824 0.000000 1.898543 4.959174 7.461581 8.755469 8.835344 7.366110 9.284836 10.302395 6.244369 10.922508 11.238728 6.435894 4.243652 5.299334 2.876130 12.318628 12.599680 13.101261 0.000000 2.809422 6.185289 8.362349 9.605092 9.718292 8.474265 9.925383 11.161143 7.412423 11.639854 12.205279 7.597575 5.530971 6.499189 4.282812 13.032318 13.540078 13.926384 1.535919 0.000000 8.067575 5.005348 2.153936 1.120875 2.178747 2.660908 2.168914 2.724469 4.096928 3.879115 2.915165 5.049994 6.257076 6.303487 7.450607 4.863699 4.132002 4.971491 9.572063 10.496665 0.000000 7.379842 4.327751 2.634282 2.180469 1.107209 2.828240 3.499064 2.159748 4.071161 3.349677 2.771187 5.392203 5.735900 6.282875 6.583400 4.545670 4.136110 4.865000 8.492619 9.510712 2.565808 0.000000 7.187385 4.800175 2.760484 2.170275 1.105484 3.694179 2.734922 2.178860 4.760550 2.681696 3.460314 6.094382 6.174518 6.854714 6.848975 4.088390 4.637133 4.892339 8.271964 9.045241 3.077556 1.775679 0.000000 5.721011 3.348362 1.027667 2.104747 3.358591 2.091542 2.500348 4.636475 2.649261 5.512804 5.342769 3.482238 4.362250 4.445893 5.491897 6.782968 6.643350 7.277232 7.393047 8.184175 2.694422 3.640409 3.504260 0.000000 6.739295 3.385935 2.174517 2.819644 3.723078 1.119317 4.059910 4.764026 2.116964 6.064110 4.818494 2.785042 4.377218 4.135080 5.755942 7.149250 6.123742 7.179470 8.303026 9.427228 2.514815 3.390172 4.422067 2.580471 0.000000 6.206157 2.710467 2.108842 2.750407 2.884360 1.107526 4.219900 4.108354 2.136734 5.386505 4.379051 3.367064 4.001644 4.316277 5.105974 6.571347 5.771086 6.738318 7.498985 8.683432 2.893015 2.159919 3.418060 2.978589 1.783270 0.000000 7.902290 5.723876 2.758364 2.196224 3.532964 3.990942 1.106639 4.121815 4.963019 4.616180 4.804440 5.711207 6.782620 6.797690 7.870156 5.618062 5.772101 6.133397 9.531196 10.138907 2.500215 4.351023 3.777941 2.421146 4.063501 4.646659 0.000000 7.246090 5.387245 2.688671 2.183248 2.849670 4.153990 1.106303 3.619103 5.053134 3.825620 4.745280 6.073011 6.543277 6.919048 7.368439 5.040105 5.769540 5.898367 8.661556 9.183007 3.094374 3.783884 2.567791 2.629904 4.655564 4.557544 1.794002 0.000000 8.825254 6.482104 3.427283 2.189205 2.779671 4.652408 1.102894 2.800659 5.880608 2.961944 3.629259 6.878072 7.727005 7.955510 8.706656 3.872065 4.403126 4.509950 10.264168 10.885393 2.526978 3.823883 3.019677 3.579177 4.817837 4.928469 1.787666 1.792646 0.000000 9.407986 7.229981 4.853824 3.731321 2.765206 5.894521 3.528270 2.176156 7.100110 1.097158 3.431461 8.386171 8.595214 9.233898 9.234844 2.177927 3.916784 3.442803 10.406675 11.009981 4.312595 3.639238 2.436350 5.422113 6.390961 5.628445 4.581531 3.422768 2.996032 0.000000 9.755020 6.425520 4.279477 3.234701 2.752900 4.261955 4.294885 2.179741 5.716380 3.432557 1.097799 6.765068 7.753308 7.951863 8.819955 3.916919 2.175713 3.442115 10.989950 12.051673 2.640172 2.633090 3.802824 5.115025 4.090455 3.763087 4.921540 5.080125 4.106612 4.340337 0.000000 5.755939 3.330425 4.008473 5.184321 6.215111 3.052459 6.065501 7.434573 2.208285 8.655893 7.593566 1.088514 3.336341 2.272496 4.787032 9.822565 8.896276 9.934181 7.440876 8.560649 5.090815 5.867229 6.645082 3.794596 2.777559 3.860516 5.742930 6.412551 7.018044 8.812702 6.853231 0.000000 4.021236 3.333294 5.617394 7.046770 7.813562 4.798557 7.866348 9.230458 3.339067 10.349237 9.623248 2.274008 2.208504 1.088156 3.060314 11.649194 11.005997 11.951869 5.469561 6.611609 7.279557 7.363448 7.928240 5.375121 5.051016 5.366968 7.666552 7.871232 8.922183 10.297290 8.958004 2.754353 0.000000 2.481255 3.351962 6.406472 7.817188 8.084762 5.755791 8.694863 9.562418 4.382553 10.521987 10.172776 4.198337 2.136140 2.884750 1.102014 11.884315 11.574390 12.369962 3.040540 4.464976 8.339645 7.515931 7.895526 6.419642 6.452355 5.906298 8.823529 8.417644 9.719821 10.296766 9.651476 5.131875 2.936597 0.000000 2.479093 2.587158 5.507814 6.791196 6.785195 5.017566 7.705843 8.235513 3.940602 9.103165 8.946164 4.346502 2.137856 3.454795 1.102953 10.461575 10.324058 11.020151 2.907067 4.376375 7.435887 6.201001 6.480310 5.720337 5.919673 4.947674 8.036889 7.352040 8.657107 8.830559 8.539172 5.417544 4.012562 1.804313 0.000000 11.889441 9.507451 6.977117 5.631909 4.739194 7.874051 5.372674 3.455068 9.226363 2.178152 3.915345 10.471532 10.903191 11.451462 11.615265 1.096167 3.438167 2.179569 12.875126 13.493429 5.816525 5.473718 4.775099 7.553167 8.137705 7.533975 6.256346 5.548239 4.470654 2.504348 5.013047 10.762199 12.516591 12.652159 11.182341 0.000000 12.164580 8.908602 6.585907 5.310837 4.730499 6.734578 5.899059 3.456339 8.204862 3.915870 2.177634 9.219034 10.249887 10.440913 11.286873 3.437720 1.096251 2.179869 13.351246 14.356423 4.704635 4.862441 5.597228 7.330395 6.482455 6.261091 6.502342 6.695234 5.274155 5.013011 2.502108 9.219633 11.435453 12.131300 10.953563 4.346295 0.000000 13.092092 10.206115 7.664129 6.242886 5.471520 8.213826 6.335887 3.951756 9.683984 3.445179 3.444384 10.825837 11.607392 11.969257 12.500578 2.182363 2.183029 1.095879 14.180850 14.996159 5.974466 5.940217 5.968802 8.329232 8.182604 7.789753 7.063210 6.889152 5.429790 4.349059 4.347665 10.940435 13.011761 13.452360 12.096937 2.514565 2.514354 0.000000 2.475924 5.333572 8.086046 9.430267 9.536554 7.811664 10.059172 11.012955 6.579045 11.720472 11.861836 6.601321 4.403870 5.328434 2.967546 13.112110 13.238043 13.821830 1.104975 2.191954 10.170752 9.104374 9.056572 8.031133 8.679030 7.927926 10.268795 9.510538 11.059361 11.268734 11.528873 7.569515 5.324279 2.717990 3.096663 13.718240 13.932777 14.903919 0.000000 2.473339 4.832511 7.282639 8.485629 8.376376 7.190497 9.086853 9.795978 6.206993 10.378632 10.742167 6.605142 4.363290 5.589712 2.998461 11.750896 12.073302 12.540793 1.104635 2.192285 9.327896 7.984705 7.773018 7.355605 8.187918 7.170876 9.456799 8.454045 10.008826 9.861336 10.531120 7.662598 5.923866 3.325441 2.611215 12.289589 12.834447 13.605523 1.798931 0.000000 3.003885 6.566167 8.725870 10.023325 10.291148 8.829213 10.280701 11.759957 7.681887 12.272281 12.783806 7.689127 5.761282 6.534700 4.612042 13.675860 14.136773 14.554496 2.191944 1.104493 10.878649 10.119181 9.663839 8.432280 9.713318 9.154556 10.380139 9.561792 11.278226 11.653931 12.596305 8.575209 6.493836 4.667104 4.943194 14.153550 14.938644 15.632573 2.543086 3.113160 0.000000 2.998208 6.165501 7.987608 9.141678 9.229624 8.284499 9.332934 10.632621 7.364247 11.002651 11.755515 7.688964 5.727728 6.745159 4.629900 12.381680 13.056046 13.348323 2.191274 1.104558 10.095968 9.128130 8.476946 7.791059 9.276184 8.508338 9.577780 8.513710 10.252192 10.304492 11.692499 8.653435 6.988192 5.041721 4.654972 12.779094 13.923115 14.404529 3.112578 2.544918 1.788851 0.000000 3.806224 7.049666 9.296113 10.505185 10.508448 9.377763 10.856683 11.922085 8.332732 12.362890 12.973702 8.547302 6.402322 7.414332 5.056457 13.737379 14.290168 14.648870 2.180610 1.105857 11.409470 10.261437 9.801797 9.178835 10.351952 9.503243 11.126269 10.093423 11.787481 11.713158 12.835813 9.530811 7.504344 5.130136 5.006136 14.168441 15.110872 15.706875 2.543495 2.541197 1.788912 1.788407 0.000000 C17H23NOS 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 0 0 0 0 0 266.2529999999999 AuxInfo=1/0/N:20,7,19,18,16,17,10,11,12,14,5,6,15,4,8,9,13,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:43SONCCCCC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s2s6;s8;s8;s9;s2;s12s13;s1s13;s10;s11;s16s17;s1;s19;s4;s5;s5;s3;s6;s6;s7;s7;s7;s10;s11;s12;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5790879 0.0893683 0.0822869 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= 14535 NPrTT= 72119 LenC2= 11413 LenP2D= 34774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.08D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1188.09060412710 -1188.19570362906 -0.105099501954 -1188.42231004692 -0.226606417866 -1188.41641225610 0.005897790821 -1188.45801484719 -0.041602591085 -1188.46178436805 -0.003769520860 -1188.46187573388 -0.000091365830 -1188.46189924125 -0.000023507375 -1188.46194344916 -0.000044207909 -1188.46194283593 0.000000613232 -1188.46194383228 -0.000000996351 -1188.46194390906 -0.000000076773 -1188.46194392170 -0.000000012642 -1188.46194392284 -0.000000001147 -1188.46194392296 -0.000000000118 -1188.46194392298 -0.000000000018 -1188.46194392 16 1.183255763799e+03 -5.798562080109e+03 1.919407611389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713594. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.09D+02 1.00D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.03D+02 1.90D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.24D-01 6.73D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.09D-04 7.32D-04. 74 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.30D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.91D-13 8.87D-08. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.04D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.443 -13.464 213.426 3.244 -6.757 145.017 437.124 -20.311 394.614 7.400 -15.821 248.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2420.300S Mon May 1 02:49:33 2017 -88.06504 -18.81914 -13.97659 -9.95862 -9.95526 -9.93365 -9.93320 -9.92823 -9.92193 -9.90883 -9.90567 -9.90531 -9.90219 -9.90178 -9.90083 -9.89915 -9.89865 -9.89183 -9.88924 -9.88099 -7.66559 -5.68924 -5.68480 -5.67392 -1.00878 -0.82436 -0.77176 -0.73893 -0.72778 -0.71492 -0.70013 -0.67507 -0.66837 -0.64775 -0.61263 -0.60699 -0.57371 -0.54238 -0.53825 -0.53424 -0.52549 -0.50488 -0.49293 -0.45750 -0.45400 -0.42683 -0.42131 -0.40950 -0.40737 -0.39961 -0.39834 -0.39337 -0.38567 -0.38201 -0.37245 -0.36775 -0.36492 -0.35228 -0.34930 -0.34146 -0.33560 -0.33449 -0.32185 -0.32147 -0.31330 -0.31165 -0.30663 -0.29815 -0.29577 -0.29077 -0.28293 -0.26768 -0.24551 -0.22107 -0.21309 -0.19589 -0.17855 -0.16589 -0.04320 -0.03388 -0.03132 0.00106 0.01852 0.05885 0.07524 0.08481 0.08625 0.09035 0.09489 0.10275 0.10648 0.10792 0.11214 0.11741 0.12703 0.13400 0.13456 0.13783 0.14269 0.14563 0.15118 0.15573 0.15938 0.16465 0.16701 0.17031 0.17063 0.17836 0.18046 0.18349 0.18723 0.19397 0.20177 0.20667 0.20997 0.21501 0.22009 0.22520 0.23324 0.23609 0.25706 0.26066 0.26351 0.27073 0.27688 0.28306 0.28469 0.28835 0.29260 0.29510 0.29563 0.29731 0.30194 0.31676 0.31742 0.33321 0.33781 0.34603 0.34750 0.35739 0.35860 0.36100 0.36473 0.37328 0.37648 0.38296 0.38415 0.38685 0.39313 0.39522 0.41205 0.41494 0.42321 0.42920 0.43379 0.43732 0.44290 0.45042 0.46582 0.47139 0.47941 0.49434 0.49867 0.50741 0.51033 0.53191 0.54720 0.56176 0.57899 0.58987 0.60486 0.61868 0.62369 0.62936 0.63170 0.64625 0.66132 0.67846 0.68845 0.70194 0.71319 0.74054 0.75244 0.76356 0.77314 0.78318 0.81782 0.82058 0.85407 0.87692 0.89636 0.89921 0.90901 0.91486 0.92304 0.93480 0.94347 0.95099 0.98107 0.98755 0.99679 1.01505 1.03569 1.04256 1.04509 1.06548 1.08192 1.08308 1.08946 1.09943 1.11307 1.11955 1.13065 1.15207 1.15721 1.16938 1.18984 1.20316 1.23551 1.24367 1.25488 1.30093 1.32357 1.35163 1.36909 1.39653 1.43446 1.49946 1.54508 1.72935 5.15966 5.16769 5.27430 7.37319 22.32093 22.38120 22.42856 22.51851 22.52596 22.55824 22.56351 22.57955 22.62500 22.63657 22.64372 22.65571 22.67019 22.68335 22.70439 22.73856 22.78282 31.52598 41.51758 191.60655 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 39 40 41 42 43 S O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.160217 -0.236072 -0.320453 -0.027592 -0.576252 -0.497681 -0.750256 0.502956 0.324513 -0.423457 -0.398015 -0.405316 0.405324 -0.373747 -0.806761 -0.228943 -0.232248 -0.244116 -0.586810 -0.657452 0.196787 0.214446 0.227526 0.266399 0.202436 0.223120 0.209847 0.222002 0.245052 0.234619 0.228748 0.257527 0.258736 0.267856 0.271207 0.223155 0.222202 0.226502 0.243283 0.249849 0.229692 0.231914 0.219254 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 S O N C C C C C C C C C C C C C C C C C 0.160217 -0.236072 -0.054054 0.169195 -0.134281 -0.072126 -0.073354 0.502956 0.324513 -0.188838 -0.169267 -0.147789 0.405324 -0.115011 -0.267698 -0.005788 -0.010046 -0.017614 -0.093677 0.023409 0.00000 2.55373310e-01 4.75981011e-01 -2.35504158e-01 2.93442666e+02 -1.34640400e+01 2.13425722e+02 3.24423677e+00 -6.75680174e+00 1.45016754e+02 -10.9779 -5.2239 -0.0022 -0.0012 -0.0009 1.9321 7.7587 10.4952 19.3507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8093 10.0570 19.1307 23.5791 33.4506 39.6420 56.8649 68.7574 86.6799 91.1218 115.2437 151.8211 190.2561 215.5794 223.7777 241.0643 242.7473 253.5227 298.0192 342.2992 344.9964 361.0753 372.8262 403.7414 408.7727 463.4785 500.5097 562.9215 594.3146 602.1246 618.1916 625.8570 635.8044 673.1545 704.5472 714.2646 741.6832 754.2505 788.8652 807.9441 821.4758 843.8721 851.1836 853.7047 867.7303 884.9329 911.9981 918.3198 939.3064 944.0148 973.0450 981.1234 989.7025 991.8732 997.6403 1023.1719 1026.5948 1031.5974 1042.8012 1051.5039 1066.3238 1096.5345 1099.7496 1123.0781 1159.6146 1170.9704 1184.2444 1186.7575 1205.7895 1207.7772 1220.9596 1226.4803 1240.6591 1244.7212 1257.7918 1277.5350 1290.7758 1314.0274 1325.0638 1337.7971 1353.5935 1365.6891 1381.3379 1382.2538 1396.2258 1437.7618 1438.1815 1451.8255 1458.9464 1462.6308 1470.9674 1472.8540 1475.2446 1480.7105 1483.2820 1484.0146 1555.4787 1591.0028 1598.0705 1613.5565 2842.5672 2860.7477 2976.2063 2984.8184 2991.2264 3000.2591 3000.5671 3022.9761 3053.7951 3062.1893 3066.6287 3078.7863 3094.3510 3094.5618 3097.6907 3110.4692 3115.9260 3130.0992 3141.1577 3160.3746 3216.1091 3235.4679 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