Gaussian 09 GINC-KIMIK2073 CBGUSER 000210028 EM64L-G09RevD.01 11-Nov-2017 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 256.1720999999999 0 1 AuxInfo=1/0/N:18,19,12,10,20,16,17,8,9,14,15,7,13,11,6,5,4,1,2,3/E:(1,2)(6,7)(8,9)(10,11)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,20.1/rA:44OOO1NNCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s6;s3s5s7;s7;s5;s13;s13;s14;s15;s14;s15;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s5;s1;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17855.inp" -scrdir="/scratch/" chk=000210028.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210028 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 8 34 9 35 11 6 7 21 11 13 33 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 32 14 15 16 18 17 19 20 36 20 37 38 39 40 41 42 43 44 1.431 0.9872 1.4303 0.9783 1.2198 1.4966 1.4946 1.0263 1.3958 1.4431 1.0237 1.5575 1.553 1.5403 1.5497 1.5268 1.1344 1.105 1.1045 1.1128 1.1103 1.0958 1.0958 1.0982 1.0968 1.0968 1.1002 1.4159 1.4133 1.4001 1.4953 1.4045 1.4904 1.3972 1.0877 1.3941 1.0885 1.1087 1.0986 1.098 1.0953 1.0981 1.1099 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 7 11 11 13 4 4 4 8 8 9 4 4 4 11 11 12 1 1 1 6 6 23 2 2 2 6 6 25 6 6 6 27 27 28 3 3 5 7 7 7 30 30 31 5 5 14 13 13 16 13 13 17 14 14 20 15 15 20 14 14 14 38 38 39 15 15 15 41 41 42 16 16 17 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 34 35 7 21 21 13 33 33 8 9 10 9 10 10 11 12 22 12 22 22 6 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 5 7 7 30 31 32 31 32 32 14 15 15 16 18 18 17 19 19 20 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 109.8362 110.6096 116.0584 109.9883 110.0631 123.5541 118.4262 115.2071 114.1935 107.8903 106.6815 110.1399 107.8209 110.0325 108.3624 111.649 112.0655 109.4881 106.2651 108.8464 112.0268 109.1603 103.0988 110.6765 111.9203 109.6873 110.6533 110.449 102.839 111.4432 112.4015 108.7276 112.2781 111.4113 111.161 107.1384 106.8932 107.6996 123.3068 120.3999 116.2629 112.5846 111.5383 110.5926 108.0659 107.115 106.6628 118.721 120.5785 120.6766 119.1296 121.0467 119.8237 118.687 121.466 119.8449 120.3778 119.9043 119.7156 120.7535 119.4733 119.773 111.4651 111.4022 112.2398 107.5906 106.7766 107.0874 113.1538 111.8995 109.7493 107.7617 107.3614 106.606 120.3644 119.7625 119.8726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 34 34 34 35 35 35 7 7 7 21 21 21 6 6 6 21 21 21 13 13 33 33 11 11 33 33 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 12 12 22 22 4 4 4 11 11 11 22 22 22 5 5 15 15 5 5 14 14 13 13 18 18 13 13 13 16 16 16 13 13 19 19 13 13 13 17 17 17 14 14 36 36 15 15 37 37 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 23 24 6 25 26 8 9 10 8 9 10 11 12 22 11 12 22 3 7 3 7 14 15 14 15 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 16 18 16 18 17 19 17 19 20 36 20 36 38 39 40 38 39 40 20 37 20 37 41 42 43 41 42 43 17 44 17 44 16 44 16 44 -73.8227 49.1202 165.6727 71.1602 -52.7237 -168.6001 59.5246 -63.2734 178.5296 -66.2231 170.9789 52.7819 92.7472 -146.5934 -24.1879 -141.5431 -20.8837 101.5218 10.4901 -171.5128 170.562 -11.4409 116.2496 -65.5176 -44.4031 133.8297 -69.3647 168.5545 45.8702 52.2012 -69.8796 167.4361 172.2771 50.1962 -72.488 -179.6999 -56.3888 65.9551 55.0551 178.3661 -59.29 -63.675 59.636 -178.0201 -67.4641 172.3568 52.2268 55.6098 -64.5694 175.3006 175.7534 55.5743 -64.5557 -135.9453 45.9954 102.0629 -75.9964 -15.337 166.6037 -53.9859 67.6989 -173.7724 66.0137 -172.3015 -53.7728 -178.2184 -56.5336 61.9951 176.9545 -3.0095 -1.2765 178.7595 -177.4537 3.0838 0.7444 -178.7181 0.962 -179.5998 -179.0736 0.3646 -47.5923 72.6 -167.319 132.444 -107.3637 12.7173 0.1067 -179.7216 179.5781 -0.2502 -172.3134 -50.342 67.7954 8.2303 130.2017 -111.661 -0.1267 179.6233 -179.5659 0.1841 -0.4185 179.8317 179.4093 -0.3405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12832 LenP2D= 40694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.47D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00204 0.00237 0.00294 0.00427 0.00598 0.00687 0.00877 0.01093 0.01279 0.01325 0.01506 0.01602 0.01757 0.01774 0.01835 0.01956 0.02057 0.02092 0.02109 0.02123 0.02147 0.02553 0.03803 0.04251 0.04473 0.04716 0.04976 0.05044 0.05425 0.05439 0.05559 0.05599 0.05684 0.05758 0.05837 0.06231 0.06386 0.06822 0.07147 0.07253 0.07266 0.07382 0.11796 0.11984 0.12566 0.14211 0.14319 0.14550 0.15414 0.15754 0.15874 0.15916 0.15958 0.15984 0.15998 0.15999 0.16000 0.16001 0.16001 0.16005 0.16010 0.16013 0.16088 0.16099 0.16147 0.16694 0.17389 0.19061 0.19243 0.22003 0.22073 0.23046 0.23560 0.24238 0.24721 0.24946 0.25038 0.25294 0.26450 0.27357 0.27689 0.28535 0.29278 0.30457 0.30577 0.32251 0.32384 0.32536 0.32600 0.32848 0.33088 0.33157 0.33174 0.33301 0.33636 0.33759 0.33853 0.33881 0.33915 0.33979 0.34027 0.34110 0.34157 0.34199 0.34561 0.34944 0.35014 0.35114 0.36136 0.38802 0.39709 0.40275 0.40926 0.42335 0.43371 0.43727 0.44053 0.45184 0.45960 0.46129 0.47328 0.50145 0.51138 0.51753 0.87057 RFO step: Lambda=-3.05384572D-07. 1 2 3 0.00212074 0.00000353 0.00000000 0.00000312 0.00000013 0.00000013 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 D104 2.76747 1.88274 2.79310 1.86880 2.39540 2.82759 2.82832 1.94602 2.61635 2.70685 1.95956 2.96703 2.94378 2.92191 2.94264 2.92627 2.08991 2.09862 2.08561 2.09207 2.08013 2.09200 2.09002 2.08789 2.09366 2.08658 2.08329 2.69991 2.69712 2.67117 2.86986 2.67994 2.86162 2.66815 2.07195 2.66436 2.07183 2.09057 2.09596 2.08435 2.08507 2.09136 2.08816 2.07035 1.85130 1.92346 2.08230 1.93279 1.93792 2.23742 1.93141 2.10712 2.00007 1.86222 1.86999 1.90574 1.89027 1.93571 1.95411 1.96825 1.89801 1.90023 1.86315 1.87551 1.98297 1.92495 1.84693 1.90792 1.91020 1.88794 1.97191 1.93709 1.81448 1.91967 1.91974 1.89726 1.94099 1.94238 1.92877 1.86826 1.89048 1.89075 2.19795 2.10976 1.97547 1.93755 1.93356 1.91158 1.90034 1.88438 1.89528 2.05412 2.11516 2.11307 2.07613 2.10701 2.09996 2.06014 2.13069 2.09189 2.10739 2.07988 2.09583 2.12121 2.06999 2.09187 1.94211 1.95690 1.93338 1.86960 1.88659 1.87181 1.93385 1.94102 1.93175 1.89106 1.90611 1.85792 2.08791 2.09767 2.09757 -1.20819 0.94085 2.97880 1.27908 -0.88656 -2.92336 0.81697 -1.29453 2.91444 -1.46499 2.70670 0.63249 2.21652 -1.91638 0.16203 -1.78699 0.36330 2.44171 0.00799 -3.12990 3.01954 -0.11835 2.24518 -0.93966 -0.75478 2.34357 -1.41838 2.70647 0.64162 0.66898 -1.48935 2.72899 2.77862 0.62029 -1.44456 2.82164 -1.28638 0.80281 0.65100 2.82617 -1.36782 -1.43068 0.74449 2.83368 -1.25191 2.94993 0.84838 0.91426 -1.16709 3.01455 3.00521 0.92387 -1.17768 -3.10313 0.03497 0.99182 -2.15327 -1.02793 2.11017 -0.95507 1.15860 -3.03432 1.22491 -2.94461 -0.85434 -3.04651 -0.93284 1.15743 3.11974 -0.03584 0.02134 -3.13425 -3.13167 -0.02275 -0.03478 3.07414 0.00621 3.13426 -3.12145 0.00660 -0.94409 1.14949 -3.04332 2.18332 -2.00628 0.08409 0.02154 -3.13632 -3.08813 0.03720 -2.89060 -0.78613 1.27533 0.21774 2.32221 -1.89951 -0.01931 3.13182 3.13595 0.00390 0.00508 3.13713 -3.12005 0.01201 0.00005 0.00005 0.00003 0.00001 0.00007 0.00008 0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00009 0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 0.00004 0.00001 0.00005 0.00003 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00010 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00006 -0.00004 0.00001 -0.00002 -0.00005 0.00005 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00006 0.00007 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00006 -0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00158 -0.00178 -0.00144 -0.00149 -0.00170 -0.00135 -0.00064 -0.00116 0.00058 0.00006 -0.00026 -0.00031 -0.00160 -0.00164 0.00143 0.00141 0.00145 0.00158 0.00156 0.00160 0.00133 0.00131 0.00135 -0.00166 -0.00152 -0.00146 -0.00191 -0.00177 -0.00171 -0.00153 -0.00140 -0.00134 0.00128 0.00135 0.00132 0.00146 0.00153 0.00150 0.00122 0.00129 0.00126 0.00009 0.00059 0.00022 0.00071 0.00010 0.00059 0.00013 0.00010 0.00016 -0.00011 -0.00013 -0.00008 -0.00018 -0.00020 -0.00015 -0.00045 -0.00004 -0.00040 0.00001 0.00041 0.00071 0.00037 0.00067 0.00012 0.00008 -0.00030 -0.00034 0.00492 0.00488 0.00475 0.00534 0.00530 0.00517 -0.00005 -0.00002 -0.00034 -0.00031 -0.00140 -0.00141 -0.00137 -0.00110 -0.00110 -0.00107 0.00019 0.00003 0.00023 0.00007 -0.00023 -0.00007 -0.00026 -0.00010 0.00029 0.00007 0.00002 -0.00001 -0.00004 0.00016 0.00012 -0.00004 -0.00001 -0.00002 0.00014 0.00016 -0.00025 0.00000 -0.00013 0.00009 -0.00003 -0.00002 -0.00001 -0.00011 0.00002 0.00001 0.00002 0.00004 0.00000 0.00003 0.00000 0.00010 0.00014 0.00004 0.00006 0.00000 0.00004 0.00001 0.00000 0.00003 0.00002 -0.00012 0.00008 -0.00001 -0.00001 0.00005 0.00000 0.00002 0.00041 0.00007 -0.00014 0.00004 0.00016 0.00018 -0.00001 0.00004 0.00008 0.00009 0.00017 -0.00003 -0.00018 -0.00013 -0.00019 -0.00006 0.00016 -0.00010 -0.00004 0.00025 0.00021 -0.00014 -0.00004 0.00006 -0.00019 0.00010 -0.00027 0.00035 -0.00009 -0.00013 0.00002 0.00013 0.00016 -0.00010 -0.00007 -0.00009 0.00002 0.00009 0.00019 0.00001 -0.00020 -0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00012 -0.00002 -0.00011 0.00005 -0.00011 0.00007 0.00005 -0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00008 -0.00015 0.00009 0.00006 0.00013 -0.00004 0.00001 0.00010 0.00004 -0.00007 -0.00003 -0.00005 -0.00001 0.00007 -0.00006 0.00125 0.00138 0.00140 0.00103 0.00113 0.00086 0.00151 0.00144 0.00145 0.00136 0.00128 0.00130 -0.00216 -0.00248 -0.00210 -0.00206 -0.00238 -0.00201 -0.00088 -0.00153 0.00096 0.00031 -0.00003 -0.00012 -0.00204 -0.00212 0.00066 0.00065 0.00060 0.00081 0.00080 0.00075 0.00052 0.00051 0.00046 -0.00143 -0.00127 -0.00117 -0.00157 -0.00140 -0.00130 -0.00124 -0.00108 -0.00098 0.00102 0.00110 0.00110 0.00111 0.00119 0.00120 0.00088 0.00096 0.00097 0.00046 0.00107 0.00075 0.00136 0.00052 0.00114 0.00028 0.00023 0.00026 -0.00008 -0.00013 -0.00010 -0.00005 -0.00009 -0.00006 -0.00059 -0.00014 -0.00051 -0.00006 0.00052 0.00077 0.00044 0.00069 0.00018 0.00013 -0.00026 -0.00032 0.00599 0.00591 0.00582 0.00645 0.00636 0.00627 -0.00005 -0.00001 -0.00030 -0.00026 -0.00146 -0.00148 -0.00145 -0.00120 -0.00122 -0.00119 0.00020 0.00002 0.00026 0.00008 -0.00027 -0.00009 -0.00031 -0.00013 2.76776 1.88280 2.79312 1.86879 2.39536 2.82775 2.82844 1.94598 2.61634 2.70683 1.95970 2.96719 2.94353 2.92191 2.94252 2.92636 2.08988 2.09860 2.08560 2.09196 2.08015 2.09202 2.09003 2.08793 2.09366 2.08661 2.08329 2.70001 2.69726 2.67121 2.86992 2.67995 2.86166 2.66817 2.07196 2.66439 2.07185 2.09046 2.09604 2.08434 2.08507 2.09140 2.08816 2.07037 1.85171 1.92353 2.08216 1.93283 1.93809 2.23759 1.93140 2.10716 2.00015 1.86231 1.87016 1.90571 1.89009 1.93558 1.95392 1.96819 1.89817 1.90013 1.86311 1.87575 1.98318 1.92481 1.84689 1.90798 1.91000 1.88804 1.97164 1.93744 1.81439 1.91954 1.91977 1.89740 1.94115 1.94228 1.92870 1.86817 1.89050 1.89084 2.19813 2.10977 1.97527 1.93753 1.93358 1.91157 1.90030 1.88441 1.89530 2.05425 2.11514 2.11296 2.07617 2.10690 2.10003 2.06020 2.13067 2.09186 2.10740 2.07984 2.09586 2.12122 2.07002 2.09183 1.94203 1.95674 1.93347 1.86966 1.88673 1.87177 1.93386 1.94112 1.93179 1.89099 1.90608 1.85788 2.08790 2.09773 2.09752 -1.20694 0.94222 2.98020 1.28011 -0.88543 -2.92250 0.81848 -1.29310 2.91589 -1.46363 2.70798 0.63378 2.21436 -1.91886 0.15993 -1.78906 0.36091 2.43970 0.00711 -3.13143 3.02050 -0.11804 2.24514 -0.93977 -0.75682 2.34145 -1.41772 2.70711 0.64223 0.66979 -1.48856 2.72974 2.77915 0.62080 -1.44409 2.82021 -1.28765 0.80164 0.64944 2.82477 -1.36913 -1.43193 0.74341 2.83270 -1.25089 2.95103 0.84948 0.91537 -1.16589 3.01574 3.00610 0.92483 -1.17672 -3.10267 0.03604 0.99256 -2.15191 -1.02740 2.11131 -0.95479 1.15883 -3.03405 1.22482 -2.94474 -0.85445 -3.04655 -0.93293 1.15736 3.11915 -0.03599 0.02082 -3.13431 -3.13115 -0.02198 -0.03434 3.07483 0.00640 3.13438 -3.12171 0.00628 -0.93810 1.15540 -3.03750 2.18977 -1.99993 0.09036 0.02149 -3.13633 -3.08843 0.03694 -2.89206 -0.78761 1.27388 0.21654 2.32099 -1.90070 -0.01912 3.13184 3.13621 0.00398 0.00481 3.13704 -3.12035 0.01188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000025 0.009284 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.114134e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 8 34 9 35 11 6 7 21 11 13 33 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 32 14 15 16 18 17 19 20 36 20 37 38 39 40 41 42 43 44 1.4645 0.9963 1.478 0.9889 1.2676 1.4963 1.4967 1.0298 1.3845 1.4324 1.037 1.5701 1.5578 1.5462 1.5572 1.5485 1.1059 1.1105 1.1037 1.1071 1.1008 1.107 1.106 1.1049 1.1079 1.1042 1.1024 1.4287 1.4273 1.4135 1.5187 1.4182 1.5143 1.4119 1.0964 1.4099 1.0964 1.1063 1.1091 1.103 1.1034 1.1067 1.105 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 6 6 7 11 11 13 4 4 4 8 8 9 4 4 4 11 11 12 1 1 1 6 6 23 2 2 2 6 6 25 6 6 6 27 27 28 3 3 5 7 7 7 30 30 31 5 5 14 13 13 16 13 13 17 14 14 20 15 15 20 14 14 14 38 38 39 15 15 15 41 41 42 16 16 17 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 34 35 7 21 21 13 33 33 8 9 10 9 10 10 11 12 22 12 22 22 6 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 5 7 7 30 31 32 31 32 32 14 15 15 16 18 18 17 19 19 20 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 17 44 44 106.0717 110.2064 119.3069 110.7409 111.0348 128.1945 110.6619 120.7289 114.5957 106.6972 107.1428 109.191 108.3046 110.9079 111.9623 112.7723 108.7481 108.8753 106.7507 107.4585 113.6161 110.2913 105.8214 109.3157 109.4462 108.1708 112.9819 110.9872 103.962 109.9891 109.9932 108.705 111.2107 111.29 110.5104 107.0434 108.3163 108.3321 125.9332 120.8805 113.186 111.0132 110.7849 109.5253 108.8813 107.9672 108.5918 117.6927 121.1899 121.0701 118.9532 120.7228 120.3191 118.0375 122.0798 119.8563 120.7445 119.1684 120.0825 121.5361 118.6019 119.8555 111.2749 112.1219 110.7747 107.1202 108.0939 107.2468 110.8016 111.2124 110.6812 108.3499 109.212 106.4511 119.6281 120.1874 120.1821 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 34 34 35 35 35 7 7 7 21 21 21 6 6 6 21 21 21 13 13 33 33 11 11 33 33 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 12 12 22 22 4 4 4 11 11 11 22 22 22 5 5 15 15 5 5 14 14 13 13 18 18 13 13 13 16 16 16 13 13 19 19 13 13 13 17 17 17 14 14 36 36 15 15 37 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 6 23 24 6 25 26 8 9 10 8 9 10 11 12 22 11 12 22 3 7 3 7 14 15 14 15 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 16 18 16 18 17 19 17 19 20 36 20 36 38 39 40 38 39 40 20 37 20 37 41 42 43 41 42 43 17 44 17 44 16 44 16 -69.2241 53.9066 170.6728 73.2859 -50.7964 -167.4961 46.8088 -74.1712 166.985 -83.9375 155.0825 36.2387 126.9971 -109.8005 9.2838 -102.3872 20.8153 139.8996 0.458 -179.3299 173.0067 -6.7811 128.6392 -53.8383 -43.2457 134.2768 -81.2673 155.0691 36.7623 38.3298 -85.3337 156.3595 159.2034 35.5399 -82.7669 161.6679 -73.7042 45.9976 37.2998 161.9278 -78.3704 -81.9721 42.6559 162.3577 -71.7292 169.0186 48.6085 52.3831 -66.8691 172.7208 172.186 52.9338 -67.4763 -177.7963 2.0035 56.8269 -123.3732 -58.8959 120.9039 -54.7213 66.3829 -173.8535 70.1819 -168.714 -48.9503 -174.552 -53.4479 66.3158 178.748 -2.0536 1.2224 -179.5793 -179.4315 -1.3037 -1.9927 176.1351 0.3559 179.5796 -178.8458 0.3779 -54.0924 65.861 -174.3694 125.095 -114.9516 4.818 1.2342 -179.6979 -176.9368 2.1311 -165.6189 -45.0421 73.0713 12.4758 133.0526 -108.834 -1.1065 179.4399 179.6768 0.2233 0.2909 179.7445 -178.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 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0.90089 0.78906 -0.10801 -0.10265 0.12304 1.17435 0.81404 0.75146 0.53672 0.90278 0.92634 0.80610 0.09251 0.21230 0.22653 1.17436 0.81403 0.75255 0.53566 0.90973 0.91794 0.80464 0.13688 0.15456 0.24372 1.17415 0.81418 0.71983 0.75192 0.91919 0.91121 0.91703 0.20959 0.22596 0.21823 1.17414 0.81425 0.72096 0.73703 0.94569 0.87622 0.93431 0.24948 0.16091 0.24253 1.17438 0.81411 0.75567 0.50830 0.92224 0.91291 0.78931 0.14710 0.00519 0.19884 0.50840 0.23480 0.49210 0.19490 0.51613 0.27575 0.51624 0.27052 0.52032 0.26770 0.51355 0.22236 0.51336 0.25836 0.51543 0.28491 0.51067 0.24408 0.51297 0.27157 0.51328 0.25902 0.50965 0.23774 0.48931 0.19636 0.48461 0.14582 0.49438 0.16815 0.52079 0.24261 0.52006 0.24096 0.51457 0.25097 0.51260 0.25665 0.51363 0.24955 0.51597 0.26207 0.51113 0.26714 0.49900 0.20913 0.51987 0.25369 -1.4873 2.1742 4.8073 5.4817 -116.0598 -112.7517 -125.0568 -4.3314 -9.7751 0.5127 1.8963 5.2044 -7.1007 -4.3314 -9.7751 0.5127 37.5900 20.4975 -3.5872 4.8047 26.5357 6.0105 -7.2827 -5.7922 12.1814 8.2795 -5584.7616 -1792.6081 -742.4975 102.2491 -101.4224 146.3523 -60.6204 145.3425 -94.1939 -1196.2706 -1085.9500 -490.2203 -19.0858 4.2385 70.2177 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 0 256.1720999999999 AuxInfo=1/0/N:18,19,12,10,20,16,17,8,9,14,15,7,13,11,6,5,4,1,2,3/E:(1,2)(6,7)(8,9)(10,11)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,20.1/rA:44OOO1NNCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s6;s3s5s7;s7;s5;s13;s13;s14;s15;s14;s15;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s5;s1;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803155 0.000000 5.050535 6.019361 0.000000 3.289842 3.766456 3.713132 0.000000 5.216344 5.246319 2.362934 2.664945 0.000000 2.540107 2.531651 4.836813 1.496294 3.854678 0.000000 3.181253 4.366201 2.461251 1.496683 2.457506 2.582895 0.000000 1.464480 2.804995 5.389925 2.580637 5.021534 1.570086 3.082065 0.000000 2.826741 1.478044 4.852418 2.450506 3.821390 1.557783 3.167156 2.549481 0.000000 3.823671 3.256845 6.107364 2.448166 4.714668 1.546206 3.853744 2.526031 2.556673 0.000000 4.455550 5.159867 1.267589 2.531431 1.384512 3.736364 1.557179 4.515659 3.856797 4.908764 0.000000 3.814350 5.617752 2.987180 2.536165 3.548967 3.606047 1.548515 3.662069 4.541749 4.665256 2.526435 0.000000 6.542574 6.283988 3.015736 4.053782 1.432401 5.164872 3.853862 6.403632 4.911339 5.898098 2.534003 4.839880 0.000000 7.047017 6.205347 4.168462 4.725906 2.448506 5.539843 4.793610 6.901405 4.958383 6.130029 3.635998 5.992606 1.428728 0.000000 7.574928 7.619890 3.265195 5.064500 2.491248 6.334615 4.641310 7.472573 6.235133 7.070156 3.205217 5.274791 1.427253 2.486579 0.000000 8.428079 7.490940 5.196564 6.119608 3.741159 6.942170 6.140386 8.313106 6.309448 7.463186 4.871254 7.259220 2.448390 1.413524 2.849751 0.000000 8.863465 8.675455 4.509338 6.381015 3.765211 7.580797 6.022517 8.784526 7.335369 8.242539 4.559629 6.689783 2.439484 2.831673 1.418165 2.439199 0.000000 6.386550 5.040849 4.731624 4.375853 2.870880 4.795605 4.742983 6.201173 3.942715 5.291554 3.972978 6.151161 2.562147 1.518664 3.878309 2.543959 4.350290 0.000000 7.581569 8.145807 3.002409 5.122315 2.974004 6.543226 4.465741 7.479053 6.742770 7.331443 3.171886 4.643794 2.574082 3.884736 1.514305 4.362647 2.538211 5.134867 0.000000 9.246691 8.630705 5.339663 6.834658 4.258895 7.851094 6.663780 9.161262 7.378309 8.423996 5.249540 7.563001 2.827204 2.456038 2.467932 1.411926 1.409920 3.846234 3.845226 0.000000 3.952039 4.578081 4.250318 1.029789 3.145579 2.095407 2.099275 2.999626 3.330118 2.486449 3.098565 2.544907 4.465489 5.234335 5.315230 6.572799 6.639768 5.014988 5.200037 7.186441 0.000000 2.351477 3.815916 2.738234 2.127712 3.160226 2.604238 1.105933 2.723347 2.888153 4.093965 2.154196 2.156055 4.479005 5.261673 5.342992 6.608938 6.668791 5.030384 5.260263 7.218235 2.914916 0.000000 2.122740 2.809308 6.477136 3.477074 5.962220 2.202719 4.167772 1.110541 3.001998 2.573064 5.571153 4.717315 7.308792 7.681389 8.439458 9.081228 9.720061 6.830477 8.509920 10.012962 3.786331 3.806549 0.000000 2.060118 3.900691 5.388765 2.687111 5.202456 2.199324 3.023546 1.103657 3.471773 2.953786 4.571497 3.114712 6.629744 7.316534 7.546819 8.725412 8.916989 6.803227 7.338573 9.444437 2.790291 2.869093 1.793266 0.000000 3.928127 2.140642 5.178069 2.810386 3.683906 2.198038 3.723398 3.496912 1.107076 2.673684 4.107387 5.155702 4.556533 4.352857 5.950816 5.640393 6.925123 3.166342 6.654675 6.807503 3.581577 3.681662 3.852069 4.346325 0.000000 2.734954 2.044842 4.022270 2.579343 3.376708 2.193380 2.748933 2.941796 1.100755 3.490532 3.202639 4.212583 4.432227 4.571610 5.700756 5.911398 6.802148 3.728350 6.194084 6.901661 3.592870 2.274840 3.627239 3.757194 1.794128 0.000000 4.156529 4.168695 6.502634 2.808148 5.252414 2.203380 4.135612 2.713292 3.524462 1.107041 5.332983 4.585698 6.489372 6.885358 7.531496 8.214319 8.758195 6.199104 7.599021 9.068226 2.465076 4.477663 2.695333 2.742158 3.748146 4.359112 0.000000 4.042793 2.960377 6.965470 3.421359 5.598496 2.203585 4.741975 2.834614 2.764120 1.105989 5.798142 5.611294 6.726552 6.792221 7.973900 8.094692 9.094444 5.763918 8.331638 9.158783 3.574444 4.792422 2.462404 3.465955 2.857930 3.827648 1.779458 0.000000 4.690918 3.797153 6.110225 2.606954 4.356540 2.192856 4.095519 3.498676 2.868997 1.104866 4.854367 5.001943 5.368848 5.484754 6.544327 6.744630 7.620385 4.667367 6.933640 7.718437 2.566596 4.522108 3.656310 3.886860 2.559266 3.754484 1.793052 1.792378 0.000000 4.735670 6.294417 3.416576 2.775186 3.579854 4.036430 2.203580 4.317070 5.098303 4.804550 2.864909 1.107916 4.764864 5.988542 5.044559 7.189921 6.441949 6.287503 4.276126 7.390606 2.408771 3.089082 5.301167 3.690704 5.541110 4.895847 4.592812 5.844015 4.973531 0.000000 3.376139 5.527385 3.965588 2.859606 4.480894 3.542729 2.197859 3.165299 4.660950 4.531173 3.491933 1.104168 5.835215 6.904670 6.354145 8.218867 7.771153 6.894413 5.741039 8.602004 2.785908 2.458469 4.130178 2.387113 5.414548 4.471163 4.292551 5.382996 5.080849 1.799562 0.000000 4.319819 6.277407 2.617295 3.473728 3.898844 4.523543 2.180451 4.480728 5.255248 5.698468 2.664540 1.102427 5.029180 6.263929 5.259362 7.441905 6.632310 6.582989 4.469207 7.604428 3.599007 2.523667 5.556371 3.972627 5.896094 4.730047 5.670253 6.611964 6.023972 1.787836 1.791848 0.000000 4.867821 4.635377 3.192666 2.013416 1.036955 3.095633 2.412091 4.436568 3.163584 3.764587 2.001328 3.614562 2.155224 2.765725 3.332021 4.132076 4.523330 2.726089 3.829494 4.851826 2.478655 3.140612 5.279423 4.683145 2.916942 3.003565 4.346719 4.647439 3.332523 3.609053 4.381541 4.224552 0.000000 0.996301 2.077477 5.467364 3.740364 5.477557 2.760892 3.770330 1.986245 2.534673 3.966093 4.861018 4.644876 6.711010 7.023054 7.847677 8.372799 9.059584 6.194229 8.029847 9.299379 4.513962 2.893574 2.311714 2.866496 3.617505 2.479598 4.496915 3.969384 4.788946 5.549171 4.317129 5.130844 5.092764 0.000000 3.484005 0.988928 6.837207 4.203308 5.830919 2.836709 5.044940 3.162179 2.042628 3.067448 5.886102 6.245630 6.840769 6.670784 8.207846 7.927789 9.234415 5.409786 8.772815 9.123752 4.876911 4.619263 2.856844 4.234740 2.372396 2.878590 3.979266 2.462976 3.589370 6.823970 6.096538 7.001892 5.096079 2.818909 0.000000 8.977757 7.724993 6.133740 6.804243 4.616559 7.456688 6.945460 8.861056 6.669251 7.886182 5.764466 8.159726 3.440988 2.170465 3.946177 1.096430 3.434445 2.737483 5.458892 2.178906 7.297701 7.336188 9.544403 9.370988 5.893960 6.340653 8.712189 8.400213 7.127996 8.130468 9.072867 8.388635 4.866699 8.814580 8.088045 0.000000 9.700148 9.686280 5.081929 7.219796 4.652953 8.492991 6.762666 9.639162 8.332880 9.162818 5.295806 7.244804 3.430911 3.927995 2.168379 3.433095 1.096365 5.446631 2.719914 2.174608 7.403952 7.437046 10.607393 9.688785 7.968154 7.773456 9.607177 10.056508 8.553160 6.926029 8.344085 7.082106 5.450845 9.955258 10.265233 4.341079 0.000000 5.539062 4.244030 4.262477 4.014682 2.790174 4.286508 4.220881 5.545256 3.235399 5.038910 3.562135 5.714480 2.847547 2.179314 4.211353 3.306670 4.859098 1.106284 5.318891 4.512262 4.825084 4.292241 6.197241 6.220868 2.659714 2.829638 5.991738 5.457880 4.631710 6.039242 6.391493 6.095371 2.695894 5.283727 4.752647 3.555221 5.936252 0.000000 6.182034 4.751831 5.083522 3.896480 2.929483 4.242102 4.593461 5.752522 3.588495 4.465878 4.104867 5.959417 2.939552 2.192062 4.276183 3.259507 4.883210 1.109134 5.388271 4.492233 4.407580 4.992928 6.297076 6.330268 2.670149 3.672569 5.351255 4.944968 3.717673 5.997947 6.618627 6.558276 2.411112 6.033010 4.966043 3.462448 5.958433 1.782261 0.000000 7.205909 5.542890 5.716059 5.396709 3.957959 5.658101 5.806142 7.052424 4.648065 6.045711 5.037864 7.238933 3.472980 2.170530 4.655597 2.631939 4.849672 1.102989 6.023186 4.040720 6.038944 6.015961 7.588955 7.735104 3.778653 4.488997 7.007894 6.375960 5.383074 7.389144 7.959793 7.657647 3.815005 6.898534 5.824705 2.360794 5.925374 1.788404 1.781063 0.000000 8.652810 9.241469 3.998178 6.158935 4.040438 7.600207 5.521576 8.531886 7.830389 8.321647 4.265592 5.554214 3.469967 4.640472 2.167324 4.844739 2.631090 6.001023 1.103374 4.031822 6.151011 6.328523 9.560436 8.338773 7.705455 7.293868 8.538278 9.338500 7.877783 5.085112 6.634139 5.313133 4.855882 9.122418 9.854248 5.917988 2.358733 6.281010 6.266292 6.809739 0.000000 7.161985 7.830681 3.136822 4.489502 2.790350 5.966141 3.981511 6.889087 6.394232 6.634336 2.981284 3.995265 2.811995 4.174788 2.175007 4.861848 3.343353 5.239000 1.106699 4.539971 4.388199 4.921693 7.893964 6.650018 6.336482 5.982504 6.783110 7.682416 6.249162 3.433719 5.052937 4.000687 3.437187 7.688385 8.393170 5.935617 3.611688 5.432371 5.267977 6.211201 1.791945 0.000000 7.165593 7.988204 2.287606 5.121895 3.127829 6.499750 4.173427 7.254301 6.664514 7.481098 2.863502 4.263020 2.982017 4.318361 2.167044 4.895767 3.196478 5.457731 1.105006 4.451219 5.313796 4.815495 8.330975 7.098320 6.735757 5.983611 7.755372 8.459615 7.232371 4.102129 5.353262 3.858803 4.079204 7.638040 8.706019 5.976182 3.358439 5.423099 5.809007 6.372080 1.800247 1.771573 0.000000 10.311855 9.610631 6.348390 7.921909 5.354443 8.916583 7.755501 10.240534 8.396455 9.450990 6.327037 8.635407 3.922767 3.447470 3.456978 2.179326 2.177464 4.722054 4.714727 1.095580 8.261279 8.294611 11.078236 10.537300 7.783147 7.923157 10.105544 10.158772 8.708405 8.442825 9.682891 8.643085 5.930687 10.335726 10.084227 2.512402 2.506538 5.423417 5.383305 4.722366 4.708225 5.461214 5.320941 0.000000 0.5775801 0.1904530 0.1602453 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12629 LenP2D= 39891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.77D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.494325614625 -919.516978753290 -0.022653138664 -919.813397614652 -0.296418861362 -919.728973720872 0.084423893780 -919.940961091741 -0.211987370869 -919.958136077887 -0.017174986145 -919.958909403517 -0.000773325631 -919.958980877166 -0.000071473649 -919.958984387195 -0.000003510029 -919.958599456615 0.000384930581 -919.958603368877 -0.000003912263 -919.958601981015 0.000001387863 -919.958603778387 -0.000001797372 -919.958603818382 -0.000000039995 -919.958603819881 -0.000000001500 -919.958603820130 -0.000000000248 -919.958603820137 -0.000000000007 -919.958603820 17 9.162185446347e+02 -5.521146182159e+03 1.997678641089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85129262e-01 8.55391791e-01 1.89134642e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 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 1 -0.002009286 -0.013152294 -0.024101880 -0.012040204 0.014169691 -0.018690096 0.013989788 -0.008536272 -0.067491958 -0.006107832 -0.005458216 -0.001342888 0.005485478 0.005947899 -0.000391229 0.006031270 -0.000184707 0.011871450 0.002411266 0.005141809 -0.009630967 -0.002098583 0.004417666 0.006113944 0.004871649 -0.009641196 -0.002479596 0.004299912 0.002426460 -0.000167677 -0.014531029 0.002691599 0.056054705 0.000151899 -0.006436994 0.001107452 -0.003459705 -0.004809820 0.001921038 -0.001361062 0.000853262 0.001410620 0.000260253 -0.002958887 -0.001643278 0.002847007 0.003708754 -0.000010189 0.002266090 -0.002917371 -0.003093861 -0.009374516 0.006533176 0.001010774 -0.008162356 -0.010758730 -0.007691707 0.011535619 0.005232337 -0.002179160 -0.002838367 -0.000133149 0.004045996 0.011935406 0.001742920 0.014046880 -0.001513752 0.004093891 0.004426785 0.001546414 0.004108916 0.006012264 -0.007800738 -0.006761336 -0.000470945 0.002606014 -0.000841504 0.008063388 -0.005370568 -0.003692163 0.003195486 -0.004985201 0.004967641 -0.001628839 0.005103792 -0.000274203 0.000884697 0.003890444 0.001779676 0.005506846 -0.006512691 -0.000174740 0.001504418 0.001297544 -0.000921546 -0.002556191 -0.009121737 0.000060428 -0.002165161 -0.000638129 0.000696082 -0.002389536 -0.000967260 0.007449448 0.004539314 0.000330436 0.005653707 0.001193320 0.002581797 -0.003801002 -0.001914915 0.006335443 -0.000767429 0.005253184 -0.003366657 -0.000542723 0.006328674 0.003612026 0.002607695 -0.000093625 0.006313745 -0.000553976 -0.000254503 -0.003129033 -0.002210253 0.004309024 0.001222258 -0.000328076 0.002590233 0.004463157 0.001573528 -0.001002295 0.067491958 0.009658294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.984548183016 -919.984560586105 -0.000012403089 -919.984560284183 0.000000301922 -919.984560676263 -0.000000392080 -919.984560683582 -0.000000007319 -919.984560687642 -0.000000004060 -919.984560687943 -0.000000000301 -919.984560687963 -0.000000000020 -919.984560687925 0.000000000038 -919.984560688 9 9.153918814675e+02 -5.440499168418e+03 1.957709757988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789777 -18.755902 -18.721310 -14.017577 -14.008424 -9.986578 -9.962016 -9.960986 -9.949720 -9.937405 -9.936354 -9.915423 -9.911305 -9.907882 -9.896381 -9.895900 -9.895254 -9.892752 -9.890275 -9.872515 -0.955458 -0.934070 -0.923999 -0.853627 -0.837472 -0.766317 -0.732473 -0.704619 -0.678746 -0.665281 -0.646304 -0.629195 -0.624380 -0.605405 -0.583190 -0.541998 -0.531464 -0.521119 -0.493903 -0.485870 -0.477452 -0.461779 -0.451091 -0.431618 -0.419854 -0.417803 -0.406304 -0.402703 -0.390199 -0.377062 -0.375835 -0.369875 -0.368466 -0.361406 -0.355251 -0.353876 -0.352724 -0.351133 -0.344241 -0.340541 -0.330368 -0.322949 -0.317322 -0.313014 -0.303335 -0.297097 -0.295573 -0.287246 -0.275235 -0.249627 -0.241425 -0.234003 -0.208413 -0.205517 -0.193638 -0.177266 -0.036574 -0.023461 -0.002818 0.003783 0.038719 0.054192 0.064937 0.081653 0.090681 0.094946 0.098927 0.101570 0.106778 0.108856 0.115759 0.119024 0.123779 0.131007 0.135680 0.140489 0.144195 0.147667 0.152320 0.159652 0.161345 0.162781 0.164911 0.169354 0.175231 0.177187 0.183020 0.189842 0.194898 0.196178 0.200407 0.204114 0.208396 0.219915 0.234967 0.238954 0.241494 0.249328 0.254297 0.260336 0.265944 0.271455 0.282592 0.298699 0.301024 0.307715 0.311728 0.316453 0.325932 0.329668 0.343000 0.344187 0.347920 0.357908 0.362199 0.366517 0.375284 0.378461 0.386195 0.387973 0.392884 0.398664 0.403681 0.406121 0.407605 0.420804 0.431114 0.434652 0.442600 0.446038 0.457139 0.460202 0.472813 0.484272 0.491555 0.496083 0.515353 0.521833 0.538587 0.548364 0.558067 0.564905 0.598039 0.618069 0.621216 0.634030 0.645449 0.648511 0.659013 0.668496 0.688340 0.701199 0.709303 0.726295 0.762994 0.786177 0.795538 0.803244 0.828646 0.837070 0.843300 0.854805 0.864833 0.885667 0.903761 0.914204 0.926086 0.939218 0.947586 0.958563 0.964697 0.976282 0.981021 0.994871 1.000020 1.022923 1.033388 1.049173 1.069349 1.072805 1.089827 1.099275 1.107380 1.111366 1.121672 1.138443 1.149572 1.160976 1.168321 1.172900 1.188881 1.203271 1.214590 1.230140 1.245631 1.264536 1.281627 1.297314 1.314624 1.317922 1.343800 1.425876 1.447926 1.490590 1.567970 1.626518 1.760291 1.770200 22.320736 22.437755 22.464484 22.562969 22.575169 22.598728 22.607568 22.626394 22.633134 22.638385 22.660503 22.671710 22.698016 22.706894 22.804413 31.516478 31.550135 41.459644 41.514866 41.597018 29.118883 29.118526 29.117190 22.044244 22.048503 15.956783 15.960485 15.958534 15.958849 15.957801 15.955417 15.955780 15.955248 15.955399 15.955829 15.955574 15.955077 15.954950 15.956265 15.955345 2.496626 2.435829 2.567877 1.924996 1.912770 1.566306 1.532085 1.489720 1.639616 1.567021 1.488017 1.480745 1.563244 1.513733 1.491960 1.541686 1.557169 1.445684 1.595974 1.436686 1.273219 1.314179 1.349152 1.419581 1.232482 1.248596 1.349609 1.279638 1.345280 0.993669 1.278012 1.368352 1.243447 1.234411 1.278215 1.331929 1.202559 1.243686 1.403031 1.686231 1.404717 1.248241 1.614677 1.483253 1.632254 1.196169 1.439703 1.419055 2.045175 2.199853 1.763559 2.001691 2.107272 1.217463 1.669405 2.135749 1.638104 1.435450 1.916519 1.476270 1.360391 1.500317 1.300507 1.540972 1.265059 1.162793 1.327270 1.441890 1.301485 1.345216 1.405298 1.767978 1.220043 1.257187 1.268582 1.423984 1.191803 1.380668 1.297477 1.370283 1.363138 1.376004 1.337464 1.280821 1.282679 1.351958 1.096233 1.456460 1.156504 1.321137 1.368530 1.357211 1.466431 1.766373 1.430431 1.506516 1.406867 1.262363 1.363066 1.571215 1.586172 1.538183 1.560520 1.604987 1.530380 1.674766 1.652602 1.599731 1.811623 2.066447 2.123266 1.888351 1.683034 1.702337 1.508468 1.859876 1.926933 2.212500 2.513978 1.778972 2.264170 1.887616 2.019593 1.656995 2.220933 1.806287 1.964752 2.113390 1.803701 2.120258 1.833404 2.068878 2.036553 2.061788 2.187112 2.031578 2.527907 1.727527 1.950060 2.166321 2.495154 1.963375 2.250303 2.064040 2.458790 3.078507 2.344676 2.244486 2.285889 2.271241 2.180984 2.284783 2.465680 2.595616 2.494527 2.367615 2.764383 2.867242 2.652828 3.093987 2.666467 2.844170 2.880834 2.749885 2.975802 2.979836 2.834430 3.016124 2.898921 2.819756 3.090826 2.868491 2.962163 2.794454 2.907520 2.850349 2.762968 2.725683 2.866250 2.707848 2.736017 2.675269 2.621965 2.678308 2.667177 2.807520 2.788739 2.672513 2.705314 2.817195 2.903524 2.925189 2.693453 2.912642 2.852526 2.733226 2.882380 2.991716 2.845280 2.737423 2.701297 3.041004 2.976170 3.829814 3.953803 4.733222 5.030283 5.008307 57.411364 57.412527 57.406901 57.409824 57.397542 57.400169 57.407244 57.382940 57.397332 57.399298 57.391513 57.389834 57.397502 57.390000 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-0.17204 0.06233 0.07936 -0.16318 -0.41502 -0.61808 0.60636 -1.75987 -1.54970 -0.54544 2.16373 0.92028 0.21154 -1.01571 -0.06030 0.46716 -0.01145 0.21769 0.33972 1.09060 0.76540 -0.15145 -0.00983 2.66687 -1.48429 0.36143 -0.09542 -0.08328 0.03349 -0.04949 0.00924 0.00211 -0.12954 0.02379 0.01643 0.01211 0.02083 0.02339 -0.02060 -0.06020 0.02883 0.08798 -0.01882 -0.04355 -0.03130 -0.03630 -0.00054 -0.00216 -0.00991 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85950 0.94435 0.91065 1.34327 1.12081 0.97747 0.53826 0.34776 0.27126 1.13233 0.85952 0.94214 0.91102 1.14939 1.14777 1.14298 0.39135 0.37603 0.40767 1.13250 0.85919 0.97103 0.86122 1.28125 1.06700 1.03443 0.40835 0.34676 0.28933 1.15934 0.83099 0.82067 0.80612 1.11362 1.00012 0.93160 0.41069 0.22234 0.14699 1.15914 0.83109 0.81987 0.75711 0.97366 1.08238 1.06469 0.14169 0.32355 0.31882 1.17446 0.81398 0.73777 0.44894 0.82972 0.81613 0.88108 0.02091 0.01396 -0.00017 1.17434 0.81401 0.72637 0.62803 0.89305 0.84960 0.85758 0.07473 0.05531 0.10786 1.17444 0.81413 0.74078 0.62976 0.90247 0.95651 0.71649 0.15188 0.22773 0.06086 1.17445 0.81412 0.74337 0.63435 0.80242 0.84355 0.92711 0.10275 0.16395 0.21135 1.17424 0.81425 0.72218 0.71994 0.92785 0.90984 0.87413 0.24363 0.22496 0.15065 1.17457 0.81399 0.78882 0.27682 0.89736 0.77640 0.79856 0.08235 0.12286 0.11672 1.17425 0.81428 0.72481 0.70764 0.91943 0.86106 0.92775 0.21949 0.14247 0.24816 1.17435 0.81387 0.75377 0.40091 0.80655 0.93588 0.83432 -0.03424 -0.05006 0.20224 1.17439 0.81394 0.75520 0.38554 0.91520 0.89274 0.77382 -0.10159 -0.18208 0.22121 1.17442 0.81389 0.75934 0.38518 0.91359 0.90190 0.75622 -0.13244 -0.13116 0.19984 1.17438 0.81407 0.75130 0.54924 0.90975 0.93200 0.77428 0.06603 0.19795 0.26117 1.17439 0.81406 0.75250 0.54678 0.91640 0.92669 0.76970 0.10410 0.15517 0.25861 1.17419 0.81427 0.72071 0.74383 0.91426 0.89776 0.91694 0.22442 0.20870 0.22231 1.17418 0.81427 0.72150 0.73884 0.93322 0.86477 0.93973 0.23043 0.16552 0.24271 1.17441 0.81415 0.75473 0.51881 0.93474 0.91418 0.75904 0.13768 -0.01796 0.24621 0.50290 0.22090 0.50589 0.20363 0.51542 0.28550 0.51675 0.26858 0.51607 0.26328 0.51629 0.22135 0.50891 0.26298 0.51066 0.28389 0.50834 0.25637 0.50983 0.29014 0.51146 0.26112 0.50560 0.22172 0.47341 0.17523 0.47326 0.14807 0.48750 0.16486 0.51700 0.25274 0.51665 0.25238 0.50798 0.24785 0.50969 0.27802 0.51163 0.25472 0.51285 0.27126 0.50852 0.27959 0.50045 0.20759 0.51636 0.25991 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 44 O O O N N 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 H -0.445669 -0.460211 -0.251073 -0.442475 -0.472003 0.263227 -0.180905 -0.375042 -0.417415 -0.761672 0.151555 -0.739343 0.162416 0.351619 0.359217 -0.430159 -0.418406 -0.837396 -0.825168 -0.235984 0.276207 0.290479 0.199076 0.214672 0.220647 0.262354 0.228104 0.205453 0.235295 0.200028 0.227423 0.272685 0.351356 0.378674 0.347633 0.230259 0.230961 0.244174 0.212291 0.233653 0.215895 0.211883 0.291956 0.223729 0.00000 -9.78640844e-01 1.39518690e+00 2.30958424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4875 3.5462 5.8704 7.2955 -115.1074 -113.8265 -128.9658 -5.7075 -11.5234 -3.2617 4.1925 5.4734 -9.6659 -5.7075 -11.5234 -3.2617 30.8730 29.4641 2.1600 -11.1490 34.9063 39.2760 -17.6921 8.0654 20.4901 -9.4719 -6221.8261 -1957.9195 -643.2387 75.3811 -128.1157 210.8432 -46.6004 77.5455 -101.9789 -1242.8726 -1281.3064 -485.4940 -19.2938 -14.4235 94.5417 0 -919.9845607 2.493E-9 3.094E-5 3.1169846,4.0693427,-7.1863273,-4.2434188,-8.567347,-2.4249674 C01 [X(C15H24N2O3)] -0.9786408 1.3951869 2.3095842 @ -0.000056149 0.000027137 0.000011000 -0.000052062 -0.000051299 -0.000035483 0.000033883 -0.000052892 -0.000045085 0.000117216 0.000013781 0.000022860 -0.000156782 -0.000064675 0.000006390 -0.000012565 0.000073906 -0.000026542 -0.000042328 -0.000032104 0.000019470 -0.000036802 -0.000002098 0.000038737 0.000069461 -0.000014422 0.000038803 -0.000042838 -0.000022631 0.000011183 -0.000041800 0.000083187 -0.000001606 0.000020220 -0.000001340 -0.000021485 -0.000011369 0.000006395 -0.000001621 0.000050372 0.000027581 -0.000021449 0.000004042 -0.000009571 0.000020863 -0.000016108 -0.000001585 0.000030662 0.000026621 0.000003815 -0.000002755 -0.000045558 0.000039522 -0.000046362 0.000000944 0.000015288 -0.000014506 0.000018682 -0.000015273 0.000004533 0.000015541 -0.000019866 0.000001544 0.000053159 0.000002117 -0.000020841 0.000006982 0.000002749 0.000003674 0.000023081 0.000011765 0.000015474 -0.000020658 -0.000049702 0.000026908 -0.000006609 0.000000508 -0.000008375 0.000005232 -0.000000976 -0.000003201 -0.000012534 0.000003552 -0.000012378 0.000017656 0.000009972 0.000010637 -0.000004405 -0.000010436 0.000003916 0.000001864 -0.000006678 0.000016553 0.000003416 0.000010662 -0.000001743 0.000042525 0.000021264 -0.000007148 0.000039426 0.000028910 -0.000065812 -0.000003355 0.000014805 0.000006421 -0.000003681 0.000005946 -0.000002129 0.000007431 -0.000006679 0.000001557 -0.000001646 -0.000011896 0.000028398 0.000007581 0.000014309 0.000026442 -0.000000487 -0.000009185 -0.000005858 0.000003385 -0.000006412 -0.000006008 -0.000006584 -0.000013870 0.000005691 -0.000008472 -0.000010162 -0.000000299 0.000014071 -0.000003418 -0.000001030 256.1720999999999 AuxInfo=1/0/N:18,19,12,10,20,16,17,8,9,14,15,7,13,11,6,5,4,1,2,3/E:(1,2)(6,7)(8,9)(10,11)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,20.1/rA:44OOO1NNCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s6;s3s5s7;s7;s5;s13;s13;s14;s15;s14;s15;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s5;s1;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210028 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:18,19,12,10,20,16,17,8,9,14,15,7,13,11,6,5,4,1,2,3/E:(1,2)(6,7)(8,9)(10,11)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,20.1/rA:44OOO1NNCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s6;s3s5s7;s7;s5;s13;s13;s14;s15;s14;s15;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s5;s1;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18888.inp" -scrdir="/scratch/" chk=000210028-Freq.chk nprocshared=4 mem=3GB #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 000210028 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 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 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 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 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| 0.000282 0.000064 0.100286 0.026126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.4129657645 248 576 248 76 76 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 44 44 44 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 0 256.1720999999999 AuxInfo=1/0/N:18,19,12,10,20,16,17,8,9,14,15,7,13,11,6,5,4,1,2,3/E:(1,2)(6,7)(8,9)(10,11)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,20.1/rA:44OOO1NNCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s6;s3s5s7;s7;s5;s13;s13;s14;s15;s14;s15;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s5;s1;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803154 0.000000 5.050534 6.019361 0.000000 3.289842 3.766456 3.713131 0.000000 5.216345 5.246319 2.362934 2.664945 0.000000 2.540107 2.531651 4.836813 1.496294 3.854678 0.000000 3.181252 4.366200 2.461251 1.496682 2.457506 2.582895 0.000000 1.464480 2.804995 5.389925 2.580637 5.021535 1.570087 3.082065 0.000000 2.826741 1.478043 4.852418 2.450506 3.821391 1.557783 3.167156 2.549482 0.000000 3.823672 3.256845 6.107364 2.448167 4.714669 1.546206 3.853744 2.526031 2.556674 0.000000 4.455549 5.159867 1.267589 2.531431 1.384512 3.736364 1.557180 4.515659 3.856797 4.908765 0.000000 3.814350 5.617752 2.987180 2.536166 3.548968 3.606048 1.548516 3.662069 4.541749 4.665257 2.526435 0.000000 6.542574 6.283989 3.015737 4.053782 1.432401 5.164872 3.853862 6.403633 4.911339 5.898099 2.534004 4.839881 0.000000 7.047017 6.205347 4.168462 4.725906 2.448507 5.539843 4.793609 6.901405 4.958383 6.130029 3.635998 5.992607 1.428728 0.000000 7.574927 7.619889 3.265195 5.064500 2.491247 6.334615 4.641310 7.472573 6.235133 7.070157 3.205217 5.274791 1.427253 2.486579 0.000000 8.428079 7.490940 5.196564 6.119608 3.741159 6.942169 6.140386 8.313106 6.309448 7.463187 4.871254 7.259220 2.448390 1.413523 2.849750 0.000000 8.863465 8.675454 4.509338 6.381014 3.765210 7.580796 6.022516 8.784526 7.335368 8.242539 4.559629 6.689783 2.439483 2.831673 1.418165 2.439198 0.000000 6.386550 5.040849 4.731624 4.375853 2.870881 4.795605 4.742983 6.201174 3.942715 5.291555 3.972978 6.151161 2.562147 1.518664 3.878309 2.543959 4.350289 0.000000 7.581568 8.145807 3.002409 5.122315 2.974004 6.543226 4.465741 7.479053 6.742771 7.331444 3.171886 4.643794 2.574083 3.884736 1.514305 4.362648 2.538211 5.134868 0.000000 9.246691 8.630705 5.339663 6.834657 4.258894 7.851093 6.663780 9.161263 7.378309 8.423996 5.249540 7.563001 2.827203 2.456038 2.467931 1.411926 1.409919 3.846234 3.845226 0.000000 3.952038 4.578081 4.250317 1.029789 3.145579 2.095407 2.099274 2.999626 3.330118 2.486450 3.098565 2.544907 4.465489 5.234335 5.315229 6.572799 6.639768 5.014989 5.200037 7.186441 0.000000 2.351476 3.815916 2.738234 2.127712 3.160227 2.604238 1.105933 2.723347 2.888153 4.093966 2.154197 2.156055 4.479006 5.261673 5.342992 6.608938 6.668791 5.030385 5.260263 7.218235 2.914915 0.000000 2.122740 2.809308 6.477136 3.477074 5.962221 2.202720 4.167772 1.110541 3.001998 2.573064 5.571153 4.717315 7.308792 7.681389 8.439457 9.081228 9.720061 6.830477 8.509920 10.012962 3.786331 3.806549 0.000000 2.060118 3.900690 5.388764 2.687111 5.202456 2.199324 3.023546 1.103656 3.471774 2.953786 4.571497 3.114713 6.629745 7.316534 7.546819 8.725411 8.916989 6.803227 7.338573 9.444437 2.790290 2.869092 1.793266 0.000000 3.928127 2.140642 5.178069 2.810385 3.683907 2.198037 3.723397 3.496912 1.107076 2.673683 4.107387 5.155702 4.556534 4.352857 5.950816 5.640393 6.925123 3.166342 6.654675 6.807503 3.581576 3.681662 3.852068 4.346324 0.000000 2.734953 2.044842 4.022270 2.579343 3.376708 2.193380 2.748933 2.941797 1.100756 3.490533 3.202639 4.212583 4.432227 4.571610 5.700756 5.911398 6.802148 3.728350 6.194084 6.901661 3.592870 2.274841 3.627239 3.757194 1.794128 0.000000 4.156529 4.168696 6.502634 2.808149 5.252414 2.203381 4.135612 2.713292 3.524462 1.107041 5.332984 4.585699 6.489373 6.885358 7.531497 8.214320 8.758195 6.199105 7.599021 9.068226 2.465077 4.477664 2.695333 2.742158 3.748145 4.359113 0.000000 4.042793 2.960377 6.965470 3.421359 5.598496 2.203585 4.741974 2.834613 2.764120 1.105988 5.798142 5.611294 6.726553 6.792220 7.973900 8.094692 9.094443 5.763919 8.331638 9.158783 3.574443 4.792422 2.462404 3.465954 2.857929 3.827648 1.779458 0.000000 4.690918 3.797154 6.110225 2.606954 4.356540 2.192855 4.095518 3.498675 2.868998 1.104866 4.854367 5.001943 5.368848 5.484753 6.544326 6.744630 7.620385 4.667367 6.933639 7.718437 2.566596 4.522108 3.656310 3.886860 2.559265 3.754485 1.793052 1.792378 0.000000 4.735670 6.294417 3.416575 2.775186 3.579854 4.036430 2.203580 4.317070 5.098303 4.804551 2.864909 1.107917 4.764864 5.988542 5.044559 7.189921 6.441949 6.287504 4.276125 7.390605 2.408771 3.089082 5.301167 3.690704 5.541110 4.895847 4.592813 5.844015 4.973531 0.000000 3.376139 5.527385 3.965587 2.859606 4.480894 3.542729 2.197859 3.165298 4.660950 4.531173 3.491933 1.104168 5.835216 6.904670 6.354144 8.218867 7.771152 6.894413 5.741038 8.602003 2.785908 2.458468 4.130178 2.387113 5.414548 4.471162 4.292552 5.382996 5.080848 1.799562 0.000000 4.319818 6.277407 2.617295 3.473728 3.898844 4.523543 2.180452 4.480727 5.255248 5.698468 2.664540 1.102427 5.029180 6.263929 5.259362 7.441904 6.632310 6.582989 4.469207 7.604427 3.599006 2.523667 5.556371 3.972627 5.896094 4.730047 5.670254 6.611964 6.023972 1.787836 1.791848 0.000000 4.867820 4.635376 3.192666 2.013416 1.036956 3.095632 2.412091 4.436567 3.163584 3.764587 2.001328 3.614563 2.155225 2.765725 3.332022 4.132076 4.523330 2.726089 3.829494 4.851826 2.478655 3.140612 5.279422 4.683144 2.916941 3.003565 4.346719 4.647439 3.332522 3.609053 4.381541 4.224552 0.000000 0.996301 2.077477 5.467363 3.740363 5.477557 2.760891 3.770330 1.986245 2.534672 3.966093 4.861018 4.644876 6.711010 7.023053 7.847676 8.372798 9.059584 6.194229 8.029847 9.299379 4.513961 2.893574 2.311714 2.866496 3.617504 2.479598 4.496915 3.969383 4.788945 5.549171 4.317129 5.130844 5.092763 0.000000 3.484005 0.988929 6.837207 4.203308 5.830919 2.836708 5.044940 3.162180 2.042627 3.067448 5.886102 6.245630 6.840769 6.670784 8.207845 7.927789 9.234415 5.409787 8.772815 9.123752 4.876911 4.619263 2.856843 4.234739 2.372396 2.878590 3.979266 2.462976 3.589370 6.823970 6.096538 7.001891 5.096079 2.818909 0.000000 8.977757 7.724993 6.133741 6.804243 4.616559 7.456688 6.945460 8.861056 6.669251 7.886183 5.764466 8.159727 3.440988 2.170465 3.946177 1.096431 3.434445 2.737483 5.458893 2.178906 7.297700 7.336189 9.544403 9.370988 5.893961 6.340653 8.712189 8.400213 7.127996 8.130468 9.072867 8.388635 4.866699 8.814580 8.088045 0.000000 9.700149 9.686281 5.081930 7.219797 4.652953 8.492991 6.762667 9.639163 8.332881 9.162819 5.295807 7.244804 3.430911 3.927996 2.168379 3.433095 1.096366 5.446632 2.719915 2.174608 7.403952 7.437047 10.607393 9.688785 7.968155 7.773456 9.607177 10.056508 8.553160 6.926029 8.344085 7.082106 5.450846 9.955258 10.265233 4.341080 0.000000 5.539062 4.244031 4.262477 4.014682 2.790174 4.286508 4.220881 5.545257 3.235400 5.038910 3.562135 5.714481 2.847546 2.179314 4.211353 3.306670 4.859098 1.106284 5.318891 4.512262 4.825084 4.292241 6.197241 6.220868 2.659715 2.829638 5.991738 5.457881 4.631710 6.039242 6.391492 6.095371 2.695894 5.283726 4.752647 3.555221 5.936252 0.000000 6.182034 4.751832 5.083522 3.896480 2.929483 4.242102 4.593461 5.752522 3.588495 4.465879 4.104867 5.959418 2.939552 2.192061 4.276183 3.259506 4.883209 1.109134 5.388270 4.492233 4.407580 4.992928 6.297076 6.330268 2.670150 3.672570 5.351255 4.944969 3.717673 5.997947 6.618627 6.558276 2.411112 6.033009 4.966044 3.462448 5.958432 1.782261 0.000000 7.205908 5.542889 5.716059 5.396709 3.957959 5.658100 5.806142 7.052424 4.648065 6.045711 5.037864 7.238934 3.472980 2.170529 4.655597 2.631939 4.849672 1.102989 6.023187 4.040720 6.038944 6.015962 7.588955 7.735104 3.778653 4.488997 7.007893 6.375960 5.383074 7.389144 7.959793 7.657646 3.815005 6.898533 5.824705 2.360794 5.925375 1.788404 1.781063 0.000000 8.652810 9.241469 3.998178 6.158936 4.040438 7.600207 5.521576 8.531887 7.830389 8.321648 4.265593 5.554215 3.469967 4.640472 2.167325 4.844739 2.631090 6.001023 1.103374 4.031821 6.151011 6.328524 9.560437 8.338773 7.705455 7.293868 8.538279 9.338500 7.877783 5.085111 6.634139 5.313133 4.855882 9.122418 9.854248 5.917988 2.358733 6.281010 6.266291 6.809739 0.000000 7.161984 7.830681 3.136821 4.489502 2.790350 5.966140 3.981511 6.889087 6.394232 6.634336 2.981283 3.995265 2.811996 4.174789 2.175008 4.861848 3.343353 5.239000 1.106698 4.539970 4.388199 4.921693 7.893964 6.650018 6.336482 5.982504 6.783110 7.682416 6.249162 3.433719 5.052936 4.000687 3.437187 7.688385 8.393170 5.935617 3.611689 5.432371 5.267977 6.211201 1.791946 0.000000 7.165592 7.988203 2.287605 5.121894 3.127828 6.499749 4.173427 7.254300 6.664514 7.481098 2.863501 4.263019 2.982017 4.318360 2.167044 4.895767 3.196478 5.457731 1.105006 4.451219 5.313795 4.815495 8.330975 7.098319 6.735757 5.983610 7.755372 8.459615 7.232371 4.102128 5.353261 3.858802 4.079204 7.638039 8.706019 5.976182 3.358440 5.423098 5.809006 6.372079 1.800247 1.771572 0.000000 10.311854 9.610631 6.348391 7.921909 5.354443 8.916582 7.755500 10.240535 8.396455 9.450990 6.327037 8.635408 3.922766 3.447470 3.456978 2.179326 2.177464 4.722054 4.714727 1.095580 8.261279 8.294612 11.078236 10.537300 7.783148 7.923157 10.105544 10.158772 8.708405 8.442824 9.682891 8.643085 5.930687 10.335726 10.084227 2.512402 2.506538 5.423417 5.383304 4.722367 4.708225 5.461215 5.320941 0.000000 C15H24N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:18,19,12,10,20,16,17,8,9,14,15,7,13,11,6,5,4,1,2,3/E:(1,2)(6,7)(8,9)(10,11)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,20.1/rA:44OOO1NNCCCCCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s6;s3s5s7;s7;s5;s13;s13;s14;s15;s14;s15;s16s17;s4;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s5;s1;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5775800 0.1904530 0.1602453 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= 14196 NPrTT= 71368 LenC2= 12629 LenP2D= 39891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.77D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.532109283572 -919.499005081452 0.033104202120 -919.810569486878 -0.311564405426 -919.726930478100 0.083639008778 -919.947231714461 -0.220301236361 -919.983474209663 -0.036242495202 -919.984389843912 -0.000915634249 -919.984552010314 -0.000162166401 -919.984564118071 -0.000012107757 -919.984604832645 -0.000040714574 -919.984610632999 -0.000005800353 -919.984608904575 0.000001728424 -919.984611250050 -0.000002345475 -919.984611302114 -0.000000052065 -919.984611302533 -0.000000000419 -919.984611302668 -0.000000000135 -919.984611302686 -0.000000000018 -919.984611303 17 9.153916901734e+02 -5.440499073219e+03 1.957709805978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.23D+02 7.66D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.07D+01 2.14D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.19D-01 4.85D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.13D-05 6.34D-04. 70 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.77D-09 1.28D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 6.74D-13 6.20D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.65D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.087 5.287 199.441 2.256 -0.194 129.037 373.787 6.893 360.520 1.211 -13.230 234.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5953.100S 2017-11-11T13:55:14.000+01:00 -18.78976 -18.75589 -18.72131 -14.01757 -14.00844 -9.98658 -9.96203 -9.96099 -9.94973 -9.93741 -9.93635 -9.91543 -9.91131 -9.90788 -9.89638 -9.89590 -9.89526 -9.89275 -9.89028 -9.87251 -0.95545 -0.93407 -0.92399 -0.85363 -0.83748 -0.76632 -0.73248 -0.70462 -0.67875 -0.66528 -0.64630 -0.62920 -0.62438 -0.60541 -0.58319 -0.54200 -0.53146 -0.52112 -0.49390 -0.48587 -0.47745 -0.46178 -0.45110 -0.43162 -0.41985 -0.41780 -0.40630 -0.40270 -0.39020 -0.37706 -0.37584 -0.36988 -0.36846 -0.36141 -0.35525 -0.35387 -0.35273 -0.35114 -0.34423 -0.34054 -0.33037 -0.32295 -0.31732 -0.31301 -0.30333 -0.29709 -0.29557 -0.28724 -0.27523 -0.24962 -0.24142 -0.23400 -0.20841 -0.20552 -0.19364 -0.17726 -0.03658 -0.02346 -0.00282 0.00379 0.03871 0.05419 0.06494 0.08165 0.09068 0.09494 0.09894 0.10157 0.10677 0.10886 0.11576 0.11903 0.12377 0.13101 0.13568 0.14050 0.14420 0.14766 0.15232 0.15965 0.16134 0.16278 0.16491 0.16935 0.17523 0.17718 0.18301 0.18984 0.19488 0.19617 0.20040 0.20411 0.20839 0.21991 0.23498 0.23897 0.24149 0.24933 0.25430 0.26034 0.26595 0.27145 0.28260 0.29870 0.30103 0.30773 0.31176 0.31649 0.32592 0.32966 0.34300 0.34420 0.34794 0.35790 0.36220 0.36652 0.37528 0.37845 0.38619 0.38799 0.39288 0.39865 0.40368 0.40613 0.40761 0.42089 0.43112 0.43464 0.44259 0.44604 0.45713 0.46018 0.47281 0.48425 0.49156 0.49606 0.51536 0.52183 0.53858 0.54838 0.55808 0.56490 0.59803 0.61805 0.62122 0.63402 0.64545 0.64850 0.65899 0.66848 0.68836 0.70121 0.70929 0.72629 0.76296 0.78619 0.79553 0.80324 0.82870 0.83708 0.84331 0.85482 0.86483 0.88567 0.90375 0.91420 0.92609 0.93921 0.94758 0.95857 0.96470 0.97628 0.98102 0.99489 1.00003 1.02294 1.03339 1.04918 1.06935 1.07280 1.08983 1.09926 1.10738 1.11137 1.12168 1.13844 1.14957 1.16099 1.16832 1.17291 1.18891 1.20327 1.21460 1.23012 1.24562 1.26454 1.28161 1.29732 1.31463 1.31794 1.34377 1.42588 1.44791 1.49062 1.56798 1.62652 1.76028 1.77019 22.32074 22.43775 22.46448 22.56297 22.57516 22.59872 22.60756 22.62639 22.63313 22.63839 22.66051 22.67171 22.69802 22.70690 22.80441 31.51647 31.55013 41.45965 41.51488 41.59702 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 44 O O O N N 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 H -0.445644 -0.460149 -0.251129 -0.442413 -0.472070 0.262934 -0.180923 -0.374980 -0.417430 -0.761626 0.151666 -0.739452 0.162551 0.351590 0.358896 -0.430091 -0.418244 -0.837433 -0.825086 -0.235998 0.276223 0.290497 0.199116 0.214670 0.220633 0.262383 0.228103 0.205459 0.235313 0.200055 0.227439 0.272712 0.351339 0.378679 0.347624 0.230228 0.230931 0.244159 0.212307 0.233664 0.215902 0.211883 0.291973 0.223738 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 O O O N N C C C C C C C C C C C C C C C -0.066965 -0.112525 -0.251129 -0.166190 -0.120730 0.262934 0.109574 0.038806 0.065587 -0.092751 0.151666 -0.039246 0.162551 0.351590 0.358896 -0.199863 -0.187312 -0.147303 -0.105328 -0.012260 0.00000 1.21119430e+00 -1.45579151e+00 2.15661793e+00 2.40086971e+02 5.28715342e+00 1.99441358e+02 2.25552304e+00 -1.93817815e-01 1.29037418e+02 -7.6764 -0.0005 0.0005 0.0005 5.8910 6.7941 24.7147 33.4660 49.1532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5249 32.7727 49.0940 54.2547 74.4181 99.7889 109.0486 131.7008 146.9514 168.6914 172.7719 180.6672 196.3170 220.4236 228.8433 233.0362 236.6938 249.1259 284.4485 288.0406 310.8181 313.5310 316.1361 335.0946 349.0968 359.2377 408.8265 449.2297 467.1920 484.0636 517.5424 519.4694 532.3327 551.1787 580.9326 599.1644 655.6128 670.3763 690.0505 715.0097 747.3935 757.3662 775.9269 828.2686 849.2234 875.0110 878.1180 895.6544 897.4162 932.7745 934.2071 943.6210 968.1648 971.6242 979.2719 988.6263 1001.5224 1040.5954 1042.7742 1048.2542 1054.7777 1072.7254 1090.5665 1099.9973 1125.5183 1151.9620 1176.1505 1183.6207 1184.7234 1223.6004 1232.5977 1254.5616 1261.4312 1278.6212 1285.9237 1306.4647 1327.3773 1354.8988 1369.5600 1371.7766 1373.2888 1379.4519 1386.6057 1398.1927 1399.3796 1433.6493 1446.7954 1450.1505 1453.6102 1455.1810 1459.7953 1464.0158 1468.8324 1470.3434 1476.7575 1479.6767 1484.1370 1486.6090 1493.2318 1600.0225 1603.3527 1625.8969 2958.2514 2959.1287 2972.8943 2974.4840 2975.9369 3002.4306 3018.1750 3036.4990 3055.6878 3061.4678 3067.4829 3074.1040 3079.9420 3085.2360 3085.6352 3102.8257 3105.0914 3119.8602 3129.8094 3155.8633 3298.6759 3428.0956 3480.7294 3582.9821 3.7343 4.9760 4.2787 4.5227 4.3358 3.8379 4.3007 5.0312 3.2773 1.0635 1.5150 2.6463 2.1589 2.5016 1.3438 1.4984 2.0308 1.8245 1.6312 2.6322 3.3545 2.7757 2.7556 3.7170 2.6314 2.5330 2.9410 2.5921 3.2355 4.0005 3.3923 4.0518 3.7864 4.1589 3.5133 3.8234 1.6884 1.3141 4.4872 3.5748 3.7260 3.4416 1.2265 1.8500 2.0493 1.9261 2.1330 1.8077 1.3114 1.7967 1.9907 2.1577 4.6642 1.3570 1.8247 1.6289 3.4930 1.7586 1.7674 1.7186 1.6067 2.2701 1.5197 1.6724 2.4471 1.4261 1.1796 2.8676 3.2805 2.1805 2.5814 2.0477 1.6740 2.3520 1.3170 1.2690 1.2278 1.2722 5.6969 1.2116 1.2172 1.2048 1.2198 1.2578 1.2613 2.0124 1.2290 1.3998 1.1819 1.0860 1.2442 1.0964 1.0958 1.0678 1.4627 1.0592 1.0838 1.2630 1.5430 7.0240 5.5626 7.7102 1.0661 1.0412 1.0371 1.0367 1.0388 1.0651 1.0840 1.0931 1.0965 1.0981 1.0970 1.0972 1.0999 1.0997 1.0979 1.1002 1.0992 1.0855 1.0917 1.0995 1.0752 1.0747 1.0652 1.0665 0.0012 0.0031 0.0061 0.0078 0.0141 0.0225 0.0301 0.0514 0.0417 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