Gaussian 09 GINC-KIMIK2064 CBGUSER 000263754 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11595.inp" -scrdir="/scratch/" chk=000263754.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 000263754 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 3 13 13 4 5 10 6 7 20 8 9 21 7 22 23 24 25 9 26 27 28 29 11 12 30 31 32 33 34 35 36 14 15 16 17 37 18 38 19 39 19 40 41 1.4886 1.3673 1.2129 1.5238 1.5233 1.5588 1.5206 1.5212 1.1064 1.5223 1.522 1.0996 1.5126 1.0877 1.088 1.088 1.0873 1.5125 1.0902 1.0863 1.0863 1.09 1.5299 1.5307 1.1251 1.0954 1.0971 1.0957 1.0967 1.095 1.0963 1.487 1.4042 1.4023 1.3964 1.0936 1.397 1.0934 1.3995 1.089 1.3992 1.0888 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 7 3 3 3 8 9 4 4 7 7 22 4 4 6 6 24 5 5 9 9 26 5 5 8 8 28 3 3 3 11 11 12 10 10 10 31 31 32 10 10 10 34 34 35 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 13 4 5 10 5 10 10 6 7 20 20 20 8 9 21 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 28 29 28 29 29 11 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 14 14 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 122.1377 107.2248 102.7055 107.985 114.3246 110.7822 113.1409 122.5825 122.3401 110.5922 116.3895 117.0108 121.7913 121.7951 110.4422 117.6208 117.4351 119.8851 118.7612 119.5479 119.8476 110.5854 118.8178 120.0881 119.7397 119.4391 110.58 118.7611 119.4207 118.7998 120.0954 111.1751 119.3427 118.8335 120.0998 118.8969 111.1072 111.861 111.0523 106.7969 110.8079 107.8797 108.2415 110.9526 111.1522 111.935 107.647 107.5151 107.4348 110.5784 112.1379 111.6974 107.1061 107.195 107.8817 123.1724 110.0024 126.8234 118.0067 121.6661 120.3271 119.688 119.5207 120.7913 119.6772 119.5877 120.7351 120.0055 119.9138 120.0808 120.0378 119.919 120.0432 120.2644 119.8558 119.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 5 5 5 3 3 20 20 3 3 20 20 3 3 21 21 3 3 21 21 22 22 23 23 26 26 27 27 3 3 3 12 12 12 30 30 30 3 3 3 11 11 11 30 30 30 1 1 2 2 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 5 10 2 14 6 7 20 6 7 20 6 7 20 8 9 21 8 9 21 8 9 21 11 12 30 11 12 30 11 12 30 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 24 25 24 25 28 29 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 56.7456 177.5407 -62.6743 1.5595 -178.8964 73.312 145.5323 -70.1645 -39.8195 32.4008 176.704 -169.0798 -96.8595 47.4436 -37.1909 34.3504 178.4057 78.5972 150.1384 -65.8062 -153.3313 -81.79 62.2653 -53.9268 -178.2987 63.8908 -171.069 64.559 -53.2514 59.041 -65.3309 176.8586 2.1375 -138.9424 143.6799 2.5999 138.7193 -2.7653 -3.4674 -144.952 2.1897 -139.3091 144.1962 2.6974 139.2698 -2.0873 -2.4332 -143.7904 -142.2072 -0.2742 0.0961 142.0291 -142.7485 -0.0558 -0.0883 142.6044 169.5774 49.8269 -70.3155 -65.9143 174.3352 54.1928 52.4094 -67.3411 172.5165 -175.5665 64.9655 -56.2758 59.4668 -60.0012 178.7575 -58.6369 -178.105 60.6538 -177.6072 2.5264 1.9161 -177.9503 -179.9474 0.0075 -0.0792 179.8758 179.9311 -0.0486 0.0677 -179.9119 0.0414 -179.9891 -179.9129 0.0565 -0.0186 -179.9918 179.9608 -0.0124 0.0073 179.9844 -179.9621 0.015 -0.0188 -179.9959 179.9543 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11541 LenP2D= 37347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.46D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00334 0.00367 0.00473 0.00842 0.00930 0.01212 0.01706 0.01718 0.01913 0.02052 0.02083 0.02092 0.02097 0.02105 0.02108 0.02114 0.02119 0.02154 0.02180 0.02903 0.02935 0.02957 0.03001 0.03068 0.03152 0.03386 0.03479 0.03808 0.03918 0.04391 0.04900 0.05107 0.05363 0.05415 0.05647 0.05667 0.06357 0.07341 0.07419 0.08762 0.09299 0.09669 0.10423 0.10471 0.10876 0.14566 0.14758 0.15601 0.15912 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16014 0.16020 0.16039 0.16074 0.17073 0.17218 0.17355 0.17727 0.18633 0.21104 0.21983 0.22004 0.23513 0.24518 0.24980 0.25218 0.26030 0.26501 0.26925 0.27143 0.27754 0.28219 0.29244 0.29581 0.30404 0.30590 0.30948 0.31266 0.32074 0.32904 0.33622 0.33943 0.34035 0.34103 0.34216 0.34233 0.34264 0.34397 0.34457 0.34592 0.34798 0.34816 0.34858 0.34939 0.34966 0.35039 0.35116 0.35169 0.35247 0.35283 0.36230 0.37849 0.41539 0.41763 0.45254 0.45804 0.45835 0.47880 0.51683 0.87848 RFO step: Lambda=-3.10082891D-07. 1 2 3 0.00179511 0.00000156 0.00000000 0.00000111 0.00000002 0.00000002 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 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 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 2.89297 2.62189 2.37825 2.90233 2.89587 2.97046 2.90124 2.91032 2.06834 2.90516 2.89761 2.06890 2.89452 2.06445 2.06655 2.06775 2.06584 2.90042 2.06581 2.06773 2.06789 2.06437 2.92060 2.92917 2.09136 2.08981 2.08631 2.08731 2.08885 2.09003 2.08644 2.83344 2.68173 2.68222 2.66434 2.06929 2.66694 2.06648 2.67512 2.07007 2.67462 2.07029 2.07097 2.11735 1.89497 1.79878 1.89591 1.98181 1.92091 1.96489 2.14029 2.15279 1.95775 1.99709 2.00999 2.14803 2.14769 1.94715 2.01187 2.00787 2.06074 2.04841 2.04485 2.07415 1.99986 2.04827 2.07232 2.07326 2.04211 1.99722 2.05344 2.06348 2.03399 2.07318 2.00485 2.05835 2.05006 2.07028 2.04257 2.00492 1.98655 1.94055 1.84290 1.92417 1.88459 1.87944 1.91203 1.95224 1.94538 1.88293 1.88240 1.88646 1.91172 1.94613 1.95481 1.87325 1.88384 1.89125 2.17960 1.94455 2.15902 2.05597 2.13722 2.08999 2.09709 2.06677 2.11933 2.09333 2.08218 2.10768 2.09484 2.09318 2.09516 2.09750 2.09184 2.09385 2.09362 2.09495 2.09461 0.94801 3.05475 -1.14076 0.06120 -3.08617 1.02994 2.30138 -1.45346 -0.95952 0.31192 2.84027 3.10303 -1.90872 0.61963 -0.66498 0.61307 3.11148 1.38135 2.65940 -1.12537 -2.70434 -1.42630 1.07212 -0.89072 -3.07636 1.17332 -2.96323 1.13432 -0.89919 1.08993 -1.09571 -3.12921 0.09654 -2.41319 2.56666 0.05693 2.43628 -0.08689 -0.07567 -2.59885 0.10190 -2.43060 2.58751 0.05501 2.42971 -0.08884 -0.04869 -2.56723 -2.52777 -0.01324 -0.00197 2.51255 -2.51946 0.00632 -0.00324 2.52254 3.03956 0.95259 -1.16166 -1.04930 -3.13626 1.03267 0.99960 -1.08736 3.08157 -2.98918 1.22313 -0.89964 1.07389 -0.99699 -3.11976 -0.97820 -3.04907 1.11134 -3.12897 0.01490 0.00693 -3.13238 -3.13854 0.00184 0.00084 3.14122 3.13879 -0.00222 -0.00048 -3.14149 -0.00059 3.14111 -3.14093 0.00077 -0.00012 -3.14140 3.14087 -0.00040 -0.00002 -3.14158 3.14147 -0.00009 0.00038 -3.14125 -3.14153 0.00002 -0.00005 0.00002 0.00006 -0.00009 -0.00003 0.00008 -0.00003 -0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00006 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00011 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00010 0.00000 0.00009 -0.00006 -0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00003 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 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-0.00028 -0.00063 -0.00063 -0.00057 -0.00031 -0.00031 -0.00024 -0.00011 -0.00009 -0.00027 -0.00025 0.00007 0.00001 -0.00028 -0.00034 -0.00044 -0.00025 -0.00052 -0.00032 -0.00001 -0.00010 -0.00008 -0.00017 -0.00038 -0.00031 -0.00019 -0.00012 -0.00020 -0.00018 0.00005 0.00008 0.00015 0.00013 0.00000 0.00024 0.00022 0.00009 0.00012 0.00010 -0.00003 -0.00038 -0.00023 -0.00030 -0.00049 -0.00034 -0.00041 -0.00043 -0.00028 -0.00035 0.00006 0.00021 -0.00002 0.00012 0.00016 0.00005 0.00002 -0.00009 -0.00018 -0.00018 -0.00003 -0.00003 0.00000 -0.00001 0.00012 0.00011 0.00002 0.00005 0.00002 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00007 0.00003 0.00010 -0.00017 -0.00010 0.00010 0.00000 0.00002 -0.00002 -0.00008 0.00005 -0.00003 0.00015 0.00000 -0.00005 -0.00005 -0.00002 0.00016 -0.00003 -0.00005 -0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00002 -0.00024 -0.00001 -0.00003 -0.00005 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 -0.00002 -0.00013 0.00003 -0.00015 0.00019 -0.00034 0.00002 0.00026 -0.00022 -0.00003 0.00019 -0.00016 0.00006 -0.00004 -0.00005 0.00012 -0.00035 0.00020 -0.00021 -0.00011 -0.00010 0.00002 0.00025 -0.00021 -0.00002 -0.00002 -0.00011 0.00023 -0.00026 -0.00015 0.00014 -0.00006 0.00020 -0.00012 0.00001 -0.00002 -0.00018 0.00021 0.00023 -0.00007 -0.00001 -0.00002 -0.00007 -0.00009 -0.00009 0.00005 -0.00003 0.00000 -0.00001 0.00008 -0.00007 0.00000 -0.00004 -0.00001 0.00008 0.00004 -0.00014 0.00008 0.00006 0.00008 -0.00010 0.00002 -0.00003 -0.00004 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00033 -0.00079 -0.00048 0.00056 0.00036 -0.00235 -0.00241 -0.00202 -0.00200 -0.00205 -0.00166 -0.00210 -0.00215 -0.00176 -0.00182 -0.00178 -0.00128 -0.00204 -0.00200 -0.00150 -0.00208 -0.00203 -0.00153 -0.00056 -0.00066 -0.00051 -0.00071 -0.00082 -0.00067 -0.00048 -0.00059 -0.00044 0.00009 0.00012 -0.00013 -0.00010 0.00018 0.00010 -0.00026 -0.00034 -0.00031 -0.00003 -0.00071 -0.00044 -0.00001 -0.00025 -0.00049 -0.00074 -0.00049 -0.00023 -0.00011 0.00014 -0.00054 -0.00044 -0.00001 0.00009 0.00037 0.00040 0.00029 0.00045 0.00048 0.00036 0.00029 0.00032 0.00021 0.00037 0.00042 0.00039 0.00012 0.00018 0.00015 0.00027 0.00032 0.00029 -0.00025 -0.00014 -0.00045 -0.00034 0.00015 0.00004 0.00005 -0.00007 -0.00015 -0.00015 -0.00004 -0.00004 -0.00003 -0.00005 0.00009 0.00007 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 2.89290 2.62193 2.37834 2.90216 2.89578 2.97056 2.90124 2.91034 2.06832 2.90508 2.89766 2.06887 2.89467 2.06445 2.06650 2.06770 2.06582 2.90059 2.06578 2.06768 2.06784 2.06434 2.92062 2.92917 2.09138 2.08978 2.08627 2.08726 2.08882 2.08999 2.08642 2.83320 2.68171 2.68219 2.66429 2.06927 2.66689 2.06648 2.67509 2.07005 2.67456 2.07027 2.07095 2.11722 1.89500 1.79863 1.89610 1.98147 1.92093 1.96515 2.14007 2.15275 1.95794 1.99693 2.01005 2.14799 2.14764 1.94727 2.01152 2.00807 2.06053 2.04830 2.04475 2.07417 2.00011 2.04806 2.07230 2.07324 2.04201 1.99745 2.05318 2.06333 2.03412 2.07311 2.00506 2.05823 2.05008 2.07026 2.04240 2.00513 1.98679 1.94048 1.84289 1.92416 1.88452 1.87935 1.91194 1.95229 1.94535 1.88293 1.88239 1.88654 1.91165 1.94613 1.95478 1.87325 1.88392 1.89129 2.17946 1.94463 2.15908 2.05605 2.13713 2.09001 2.09706 2.06672 2.11940 2.09332 2.08218 2.10769 2.09486 2.09318 2.09515 2.09750 2.09185 2.09384 2.09363 2.09497 2.09459 0.94769 3.05397 -1.14123 0.06176 -3.08580 1.02759 2.29898 -1.45547 -0.96152 0.30987 2.83861 3.10093 -1.91087 0.61787 -0.66680 0.61129 3.11021 1.37931 2.65740 -1.12687 -2.70642 -1.42833 1.07059 -0.89128 -3.07702 1.17281 -2.96395 1.13350 -0.89986 1.08945 -1.09629 -3.12965 0.09664 -2.41307 2.56653 0.05682 2.43646 -0.08679 -0.07593 -2.59918 0.10159 -2.43063 2.58680 0.05458 2.42970 -0.08909 -0.04918 -2.56797 -2.52825 -0.01348 -0.00208 2.51269 -2.51999 0.00588 -0.00325 2.52263 3.03993 0.95299 -1.16137 -1.04885 -3.13579 1.03303 0.99989 -1.08704 3.08178 -2.98881 1.22356 -0.89925 1.07401 -0.99681 -3.11961 -0.97793 -3.04875 1.11163 -3.12922 0.01476 0.00649 -3.13272 -3.13838 0.00188 0.00089 3.14115 3.13864 -0.00236 -0.00052 -3.14153 -0.00062 3.14106 -3.14084 0.00084 -0.00011 -3.14137 3.14088 -0.00037 -0.00001 -3.14159 3.14149 -0.00009 0.00038 -3.14123 -3.14155 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000025 0.008438 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.950758e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 3 13 13 4 5 10 6 7 20 8 9 21 7 22 23 24 25 9 26 27 28 29 11 12 30 31 32 33 34 35 36 14 15 16 17 37 18 38 19 39 19 40 41 1.5309 1.3874 1.2585 1.5358 1.5324 1.5719 1.5353 1.5401 1.0945 1.5373 1.5333 1.0948 1.5317 1.0925 1.0936 1.0942 1.0932 1.5348 1.0932 1.0942 1.0943 1.0924 1.5455 1.55 1.1067 1.1059 1.104 1.1046 1.1054 1.106 1.1041 1.4994 1.4191 1.4194 1.4099 1.095 1.4113 1.0935 1.4156 1.0954 1.4153 1.0955 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 3 1 1 1 4 4 5 3 3 3 6 7 3 3 3 8 9 4 4 7 7 22 4 4 6 6 24 5 5 9 9 26 5 5 8 8 28 3 3 3 11 11 12 10 10 10 31 31 32 10 10 10 34 34 35 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 19 19 19 13 4 5 10 5 10 10 6 7 20 20 20 8 9 21 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 28 29 28 29 29 11 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 14 14 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 121.3155 108.5737 103.0624 108.6277 113.5494 110.0601 112.58 122.6297 123.3457 112.1709 114.4249 115.1637 123.073 123.0536 111.5635 115.2717 115.0425 118.0718 117.3654 117.161 118.84 114.5834 117.3573 118.7352 118.7892 117.0044 114.4324 117.6533 118.2286 116.5388 118.7842 114.8696 117.9349 117.46 118.6184 117.0308 114.8735 113.8211 111.1854 105.5903 110.2471 107.9791 107.684 109.5515 111.8554 111.4621 107.8837 107.8535 108.086 109.5334 111.5051 112.0026 107.3296 107.936 108.3607 124.8818 111.4145 123.7028 117.7986 122.4539 119.7474 120.1546 118.4169 121.4284 119.9389 119.3002 120.7609 120.0257 119.9305 120.0438 120.1777 119.8534 119.9689 119.9557 120.0321 120.0123 -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 = -0.0001|-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 = 0.0001|-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 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 13 13 13 3 3 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 5 5 5 3 3 20 20 3 3 20 20 3 3 21 21 3 3 21 21 22 22 23 23 26 26 27 27 3 3 3 12 12 12 30 30 30 3 3 3 11 11 11 30 30 30 1 1 2 2 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 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 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 5 10 2 14 6 7 20 6 7 20 6 7 20 8 9 21 8 9 21 8 9 21 11 12 30 11 12 30 11 12 30 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 24 25 24 25 28 29 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 54.3173 175.0245 -65.3606 3.5064 -176.8242 59.0114 131.8594 -83.2768 -54.9766 17.8715 162.7352 177.7905 -109.3615 35.5022 -38.1005 35.1261 178.2747 79.1455 152.3721 -64.4792 -154.9474 -81.7208 61.4279 -51.0346 -176.2625 67.2263 -169.7806 64.9915 -51.5197 62.4485 -62.7794 -179.2906 5.5315 -138.2656 147.0587 3.2616 139.5886 -4.9786 -4.3357 -148.9029 5.8384 -139.2631 148.2534 3.1519 139.2119 -5.09 -2.7897 -147.0917 -144.8304 -0.7588 -0.113 143.9586 -144.3541 0.3621 -0.1856 144.5307 174.1538 54.5795 -66.558 -60.1204 -179.6947 59.1678 57.273 -62.3014 176.5611 -171.2674 70.0804 -51.5458 61.5291 -57.1231 -178.7493 -56.0467 -174.6989 63.6749 -179.2769 0.8537 0.3971 -179.4723 -179.8248 0.1056 0.0482 179.9786 179.8392 -0.1271 -0.0277 -179.994 -0.0338 179.9722 -179.9621 0.044 -0.007 -179.9888 179.9587 -0.0231 -0.0011 -179.9991 179.9929 -0.0051 0.0215 -179.9805 -179.9967 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270541 0.000000 1.488567 2.833566 0.000000 2.425134 2.890391 1.523827 0.000000 2.352423 4.267117 1.523346 2.560265 0.000000 3.219407 3.911240 2.670149 1.520560 3.107759 0.000000 3.795534 4.367692 2.667631 1.521224 3.059038 1.512559 0.000000 2.797562 4.958246 2.661118 3.407679 1.522333 3.338802 3.808618 0.000000 2.777937 4.970417 2.660877 3.928973 1.522001 4.378298 4.554680 1.512530 0.000000 2.465484 2.992666 1.558800 2.537228 2.572322 3.977168 3.546737 3.959194 3.439398 0.000000 2.889897 3.719539 2.558622 3.894485 3.060926 5.217368 4.934116 4.262670 3.232052 1.529924 0.000000 3.832097 4.269962 2.547019 3.056300 3.108414 4.395036 3.434947 4.626755 4.170489 1.530741 2.519464 0.000000 1.367252 1.212926 2.500106 2.953692 3.673381 3.780760 4.460024 4.103259 4.104077 3.039326 3.481387 4.479559 0.000000 2.339094 2.417494 3.765618 4.289367 4.633126 4.820733 5.739804 4.663157 4.656376 4.366035 4.450097 5.859866 1.486981 0.000000 3.633665 2.886093 4.960729 5.296316 5.974163 5.829503 6.760353 6.052770 6.043057 5.364494 5.447625 6.841989 2.478658 1.404175 0.000000 2.692927 3.658766 4.165782 4.891022 4.585290 5.199263 6.212160 4.222991 4.215055 4.967653 4.826962 6.434068 2.523268 1.402300 2.434474 0.000000 4.760042 4.280532 6.176659 6.570941 7.028365 6.961947 8.003255 6.894381 6.881276 6.637078 6.555826 8.141640 3.766602 2.421586 1.396441 2.803872 0.000000 4.089775 4.833857 5.560727 6.250159 5.897520 6.445291 7.547642 5.365620 5.353545 6.322014 6.051933 7.803452 3.796144 2.420342 2.803008 1.397032 2.426973 0.000000 4.940093 5.081220 6.425700 6.975869 6.994975 7.226993 8.346378 6.603152 6.588999 7.044431 6.814311 8.561647 4.278235 2.791757 2.421395 2.422103 1.399468 1.399238 0.000000 2.763169 2.267664 2.175356 1.106416 3.510567 2.243165 2.251016 4.397430 4.784443 2.690056 4.093728 3.284551 2.768910 4.168919 4.930913 5.055330 6.275848 6.374031 6.893384 0.000000 3.340063 4.998492 2.167925 2.871183 1.099637 3.389245 2.871589 2.253642 2.251207 2.844651 3.455979 2.793693 4.587570 5.665013 6.971959 5.681583 8.076646 6.997093 8.086578 3.848113 0.000000 3.245148 4.454683 2.903518 2.267934 2.865318 1.087744 2.256937 2.613010 3.897707 4.393530 5.417303 4.898727 4.028890 4.840745 5.971238 4.918597 6.969787 6.095234 7.022240 3.146829 3.252195 0.000000 3.857349 4.083369 3.551313 2.255670 4.153751 1.088046 2.260493 4.267257 5.356877 4.773069 6.051320 5.236417 4.096228 5.015694 5.826371 5.504897 6.916765 6.649205 7.276966 2.536512 4.475086 1.788656 0.000000 4.671042 4.812945 3.548993 2.256891 4.091905 2.259287 1.088027 4.896053 5.604162 4.152001 5.630538 3.812754 5.137000 6.466371 7.352416 7.080804 8.636055 8.407042 9.103032 2.549051 3.804233 3.146782 2.593803 0.000000 4.178282 5.130964 2.902746 2.270409 2.776982 2.255368 1.087297 3.545863 4.231503 3.714838 4.947316 3.343783 5.081459 6.328023 7.463971 6.630806 8.673970 7.970926 8.895485 3.158153 2.247617 2.583391 3.145848 1.788213 0.000000 2.524013 4.591214 2.869846 3.416584 2.258999 3.149511 4.024497 1.090182 2.250554 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2.159511 2.165003 2.736773 4.118424 4.873954 5.006310 6.213312 6.317701 6.830761 2.364114 3.854599 4.788005 4.776169 4.280063 4.297618 4.921456 5.688333 5.114819 4.258432 0.000000 3.834412 4.186718 3.508625 4.688843 4.109295 6.104799 5.701152 5.353233 4.280625 2.176919 1.095350 2.824413 4.168608 5.104417 5.909411 5.607370 7.007921 6.756358 7.379232 4.704898 4.378248 6.407035 6.885671 6.265685 5.740916 5.753270 6.247293 4.609304 3.948349 2.448691 0.000000 2.465135 3.392445 2.740662 4.124178 3.281996 5.331842 5.355694 4.172919 3.148330 2.180725 1.097075 3.479499 2.911988 3.596628 4.587884 3.892391 5.595569 5.043186 5.786785 4.283783 3.961443 5.431546 6.089291 6.126449 5.475426 4.365663 5.182364 3.735007 2.519899 2.551031 1.769732 0.000000 3.388396 4.655193 2.912720 4.333240 2.842280 5.508176 5.149640 3.984721 2.738936 2.189402 1.095654 2.746625 4.261216 5.136869 6.254784 5.256752 7.281780 6.447917 7.364442 4.759988 3.077823 5.551078 6.452018 5.923742 4.932186 4.594911 4.768364 2.884995 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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 0 236.1806999999999 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346494 0.000000 1.530892 2.916762 0.000000 2.490037 2.959164 1.535845 0.000000 2.398419 4.362201 1.532430 2.566681 0.000000 3.158390 3.748022 2.694197 1.535268 3.227472 0.000000 3.806542 4.453190 2.707587 1.540075 3.025966 1.531713 0.000000 2.871235 5.082970 2.698703 3.445138 1.537344 3.452529 3.675170 0.000000 2.847880 5.113050 2.694943 3.966725 1.533348 4.485571 4.510408 1.534838 0.000000 2.520278 3.107954 1.571901 2.546734 2.582453 4.011707 3.691950 4.000522 3.472144 0.000000 2.955270 3.816967 2.611870 3.938178 3.147053 5.281331 5.092278 4.380845 3.344672 1.545515 0.000000 3.904840 4.412472 2.575768 3.078444 3.101793 4.525973 3.663755 4.636259 4.162966 1.550048 2.539560 0.000000 1.387447 1.258515 2.544910 3.004272 3.729662 3.609297 4.471161 4.190333 4.207300 3.120369 3.562926 4.582082 0.000000 2.385851 2.434374 3.841963 4.359612 4.736331 4.640561 5.724897 4.805289 4.825880 4.475538 4.578095 5.986351 1.499391 0.000000 3.688361 2.867136 5.032999 5.341971 6.078235 5.582454 6.727178 6.197977 6.232117 5.482664 5.592597 6.976739 2.499341 1.419108 0.000000 2.769283 3.714360 4.289168 5.020374 4.746513 5.124701 6.225445 4.430543 4.435379 5.104642 4.983164 6.588477 2.558678 1.419367 2.455057 0.000000 4.837718 4.276561 6.277295 6.641692 7.170687 6.736426 7.970882 7.083183 7.118218 6.779737 6.733521 8.299976 3.803831 2.451912 1.409910 2.831643 0.000000 4.180508 4.884169 5.699503 6.386733 6.085196 6.363288 7.553513 5.605152 5.615438 6.478624 6.237470 7.977398 3.842658 2.450663 2.827848 1.411282 2.451138 0.000000 5.035930 5.111556 6.558328 7.090351 7.175821 7.076312 8.335200 6.833577 6.858646 7.208069 7.013231 8.741652 4.329674 2.831135 2.447295 2.450124 1.415615 1.415348 0.000000 2.953880 2.504064 2.196706 1.094519 3.504257 2.223667 2.236805 4.482384 4.850486 2.638407 4.094611 3.156657 3.007706 4.434905 5.179863 5.359340 6.548904 6.691970 7.204118 0.000000 3.390890 5.099378 2.186366 2.877200 1.094813 3.584079 2.894847 2.235869 2.229563 2.858859 3.542706 2.785237 4.648213 5.765421 7.071052 5.838086 8.212022 7.180005 8.261463 3.777750 0.000000 3.067629 4.190075 2.898302 2.264737 3.026867 1.092459 2.251076 2.763132 4.018864 4.413346 5.467863 5.052618 3.719443 4.493915 5.560557 4.677871 6.573570 5.847442 6.698849 3.129599 3.535958 0.000000 3.824214 3.838933 3.564474 2.257526 4.286918 1.093571 2.271124 4.467456 5.509530 4.744837 6.055618 5.285628 3.912350 4.835000 5.538483 5.469883 6.661538 6.605120 7.133187 2.491285 4.654877 1.839396 0.000000 4.716311 4.948711 3.581181 2.262281 4.031542 2.271065 1.094208 4.758788 5.544200 4.283307 5.775059 4.001013 5.201660 6.507488 7.379362 7.142269 8.661360 8.461278 9.145159 2.509471 3.759308 3.150939 2.586174 0.000000 4.114796 5.213646 2.929494 2.277221 2.671117 2.249851 1.093195 3.207094 4.073103 3.938048 5.175932 3.736978 5.040475 6.231274 7.366666 6.525515 8.559953 7.849561 8.774311 3.151614 2.275922 2.526822 3.147420 1.838994 0.000000 2.567817 4.700732 2.900452 3.480797 2.262402 3.216688 3.889649 1.093180 2.247245 4.344302 4.750812 5.226027 3.702181 4.083946 5.439405 3.625154 6.235085 4.738843 5.943928 4.449366 3.139884 2.355796 4.081448 4.973987 3.669866 0.000000 3.933039 6.069573 3.579557 4.091285 2.269796 3.876104 3.914942 1.094196 2.273831 4.845594 5.282137 5.224574 5.228883 5.833942 7.210710 5.397748 8.058294 6.489765 7.747577 5.177226 2.522981 3.124080 4.882896 4.936216 3.204786 1.843476 0.000000 3.904465 6.112033 3.573448 4.820624 2.262896 5.369330 5.179297 2.272024 1.094279 4.100463 3.795433 4.500580 5.252267 5.863829 7.261531 5.406324 8.112012 6.507054 7.787074 5.707636 2.509984 4.909426 6.430380 6.162271 4.568429 3.145687 2.585841 0.000000 2.525552 4.752699 2.891843 4.293463 2.255963 4.877493 5.129818 2.252357 1.092418 3.515827 3.067751 4.519297 3.734178 4.126768 5.505664 3.640911 6.304124 4.765556 5.996722 5.039722 3.128972 4.418889 5.805531 6.162080 4.876767 2.519758 3.151327 1.842944 0.000000 2.757776 2.410564 2.151913 2.654286 3.492186 4.125185 3.970620 4.803497 4.416189 1.106701 2.160860 2.160931 2.834885 4.242513 5.012172 5.146882 6.370857 6.477452 7.002834 2.295909 3.832865 4.691939 4.630958 4.395596 4.477630 4.956771 5.693804 5.137179 4.321201 0.000000 3.941120 4.335625 3.555309 4.711942 4.169593 6.148128 5.850983 5.464098 4.390374 2.180719 1.105881 2.775488 4.317247 5.317180 6.155272 5.838939 7.292671 7.028232 7.679257 4.672345 4.414926 6.445319 6.854117 6.398994 5.984147 5.853204 6.331392 4.716775 4.106340 2.470411 0.000000 2.580774 3.447115 2.850438 4.211426 3.471606 5.403957 5.521881 4.423126 3.408596 2.208593 1.104029 3.515656 2.992857 3.738629 4.723489 4.090119 5.770694 5.265475 6.002618 4.357652 4.134919 5.478885 6.107197 6.282117 5.681464 4.568934 5.430414 4.012670 2.797903 2.537051 1.786536 0.000000 3.389005 4.728474 2.937372 4.369779 2.897521 5.603004 5.301236 4.042783 2.773271 2.204060 1.104558 2.796394 4.288176 5.200234 6.345040 5.339688 7.403759 6.564156 7.500773 4.746649 3.166145 5.644359 6.501152 6.058468 5.153225 4.603814 4.826234 2.950210 2.641273 3.094349 1.786620 1.787758 0.000000 4.698242 4.860113 3.527099 4.006859 4.140969 5.499175 4.643767 5.677618 5.056250 2.184093 2.787852 1.105374 5.189216 6.571553 7.435664 7.264882 8.762309 8.618568 9.290925 3.856459 3.837189 6.088791 6.167255 4.834723 4.781877 6.249993 6.289276 5.318887 5.296450 2.461451 2.565627 3.802309 3.152704 0.000000 4.273502 5.241063 2.923641 3.621312 2.869498 4.910334 3.945707 4.347090 3.750296 2.209703 2.782679 1.105998 5.195066 6.509955 7.626910 6.902657 8.889733 8.278242 9.178962 3.967404 2.290579 5.263640 5.802564 4.386621 3.700699 5.125994 4.787015 3.840280 4.277331 3.095651 3.111159 3.810966 2.583297 1.781402 0.000000 4.225283 4.517357 2.782047 2.695708 3.379939 4.038080 2.964242 4.830485 4.696003 2.214504 3.515854 1.104097 4.826644 6.297915 7.239374 6.981246 8.603191 8.388081 9.112557 2.692725 2.944349 4.724594 4.705258 3.071911 3.158773 5.372552 5.308846 5.098757 5.167369 2.547901 3.799611 4.387297 3.814227 1.786774 1.792085 0.000000 4.023686 2.513253 5.154140 5.271561 6.392494 5.618042 6.679446 6.715428 6.755682 5.425631 5.686241 6.840147 2.664356 2.166087 1.095019 3.437005 2.190199 3.922591 3.449304 4.888815 7.299926 5.802752 5.450033 7.192062 7.436948 6.031411 7.729521 7.789460 6.105943 4.757478 6.118534 4.927957 6.567656 7.199841 7.617260 7.024838 0.000000 2.412320 4.031608 3.805000 4.698100 3.947670 4.802518 5.774266 3.475689 3.456836 4.747741 4.594244 6.140571 2.776670 2.174763 3.441786 1.093534 3.925116 2.183158 3.445703 5.234832 5.039163 4.225777 5.339759 6.772588 5.907107 2.731764 4.422272 4.399179 2.700001 5.020595 5.558716 3.814150 4.749774 6.901588 6.298938 6.564930 4.330681 0.000000 5.813461 4.933032 7.199936 7.465635 8.179332 7.555316 8.799460 8.141943 8.183203 7.614164 7.588297 9.113651 4.673326 3.444140 2.174633 3.927075 1.095432 3.444074 2.180986 7.257986 9.200459 7.467891 7.367287 9.413704 9.458054 7.289405 9.115373 9.179276 7.368310 7.095882 8.054652 6.634649 8.324590 9.506575 9.771281 9.386462 2.527498 5.020544 0.000000 4.825870 5.849795 6.290713 7.060847 6.432982 6.958604 8.120943 5.746855 5.746490 7.134856 6.795484 8.588365 4.730149 3.443141 3.923396 2.175136 3.443716 1.095549 2.180037 7.486893 7.515245 6.306897 7.277407 9.086076 8.293825 4.899984 6.527855 6.529922 4.907272 7.266049 7.627059 5.842578 6.964454 9.271525 8.767519 9.035458 5.018126 2.515944 4.349128 0.000000 6.105417 6.184918 7.632116 8.165681 8.187846 8.088417 9.379925 7.754606 7.780358 8.283585 8.025892 9.819759 5.425502 3.927046 3.439977 3.442248 2.181257 2.180804 1.095912 8.287298 9.279213 7.663385 8.113636 10.193968 9.800981 6.844607 8.624508 8.665973 6.898416 8.084555 8.669409 6.990845 8.477856 10.359684 10.235428 10.204494 4.358165 4.351868 2.512543 2.510766 0.000000 0.6248713 0.2350848 0.2289545 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11480 LenP2D= 37029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.888834965505 -809.950411087957 -0.061576122452 -810.174487060937 -0.224075972980 -809.106951872185 1.067535188753 -810.178906821570 -1.071954949386 -810.301322955806 -0.122416134235 -810.302476818709 -0.001153862903 -810.302793487211 -0.000316668502 -810.302888630368 -0.000095143157 -810.302895628277 -0.000006997909 -810.302967708272 -0.000072079996 -810.302968079454 -0.000000371182 -810.302968022764 0.000000056691 -810.302968201046 -0.000000178282 -810.302968231376 -0.000000030331 -810.302968231832 -0.000000000456 -810.302968231902 -0.000000000070 -810.302968231914 -0.000000000012 -810.302968232 18 8.070040460785e+02 -4.874288154945e+03 1.762916297212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.15870118e-02 3.22859037e-01 -5.98600041e-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 8 8 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 0.003591655 0.008767951 -0.016809384 -0.005462335 -0.031345339 0.061186754 -0.000355041 0.000053562 0.003504720 0.003162479 -0.010005031 0.007082557 -0.010628627 -0.004117826 0.006736770 0.009111911 0.011956606 0.000671019 -0.013599464 0.000328990 0.003568579 0.003306753 0.013550945 0.001713561 0.003412775 -0.008336703 -0.009705167 0.004008252 -0.005281317 0.008299775 0.003235578 -0.002871710 -0.002982407 -0.003841791 -0.001384245 0.004885628 0.012929613 0.022609559 -0.044743357 -0.005648019 -0.003344804 0.007044322 -0.000111997 -0.004730388 0.008672463 -0.007069751 0.005096401 -0.009035877 0.006731450 -0.003806250 0.006517813 0.000430061 0.004600017 -0.008202263 0.011418773 0.001666367 -0.003651435 -0.005346700 0.005921456 -0.004062670 0.003068517 0.002213767 -0.004225707 -0.002501135 -0.001196762 -0.005624434 0.000168455 -0.001618357 0.006652239 0.001274271 -0.000733636 0.006297492 0.000211032 0.001410167 -0.006732411 0.003732978 -0.003613009 0.001548422 -0.006585975 0.001982831 -0.003560297 -0.006782632 0.002189399 -0.003307245 0.003041572 0.000561264 0.003769438 -0.006337578 0.005448780 -0.008486723 -0.001388686 -0.006288075 0.002177821 0.004556044 -0.000629909 -0.001147314 -0.003559773 0.001738570 -0.004327000 -0.000343468 -0.005930145 0.000133616 -0.003129001 0.002056313 -0.006222032 -0.001625936 0.002374761 0.003988309 -0.001717055 -0.000277469 0.000627577 0.000381815 -0.000335260 0.000605824 0.003480294 -0.001414391 0.002288905 0.000896235 0.002158267 -0.003883710 0.003884448 0.000574652 -0.001264169 0.061186754 0.009327373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.314476814832 -810.314500785461 -0.000023970630 -810.314500549401 0.000000236060 -810.314500861868 -0.000000312467 -810.314500912673 -0.000000050805 -810.314500916954 -0.000000004281 -810.314500916997 -0.000000000043 -810.314500916988 0.000000000009 -810.314500917 8 8.061330624011e+02 -4.831600507694e+03 1.742154584451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794024 -18.749311 -10.023007 -9.970898 -9.925201 -9.917992 -9.915573 -9.914911 -9.914358 -9.913227 -9.909015 -9.902483 -9.899457 -9.897983 -9.897932 -9.896621 -9.893921 -9.879964 -9.873716 -0.994041 -0.920044 -0.792669 -0.784008 -0.770745 -0.723829 -0.696422 -0.682691 -0.646514 -0.609696 -0.579659 -0.553581 -0.547924 -0.537224 -0.534103 -0.523570 -0.515019 -0.487456 -0.457802 -0.441934 -0.433430 -0.430314 -0.424056 -0.407916 -0.403860 -0.394917 -0.390999 -0.383392 -0.380324 -0.368731 -0.355383 -0.349980 -0.333570 -0.327394 -0.326536 -0.322878 -0.314913 -0.313137 -0.312668 -0.307470 -0.299410 -0.286043 -0.281509 -0.259473 -0.254795 -0.251296 -0.246551 -0.236899 -0.233499 -0.232915 -0.215717 -0.082081 -0.044584 0.005376 0.034726 0.066963 0.072689 0.083149 0.086756 0.098080 0.102404 0.104282 0.107163 0.110545 0.119135 0.124330 0.127261 0.129023 0.136383 0.137456 0.143695 0.144477 0.156439 0.161988 0.167844 0.173009 0.176444 0.180481 0.187127 0.195883 0.203719 0.205072 0.206520 0.209976 0.220968 0.224551 0.233853 0.237060 0.241033 0.252281 0.257767 0.259970 0.264265 0.271390 0.276825 0.283924 0.284197 0.294771 0.299439 0.308755 0.316935 0.320934 0.329928 0.331499 0.335314 0.339127 0.342722 0.350317 0.354747 0.359576 0.365927 0.369916 0.378123 0.379503 0.387889 0.391199 0.396848 0.398765 0.405433 0.409366 0.413559 0.423746 0.425972 0.433104 0.437547 0.449242 0.455751 0.461722 0.472273 0.477406 0.491664 0.497031 0.505496 0.511425 0.519285 0.541241 0.548421 0.577451 0.593170 0.599780 0.604226 0.613830 0.623024 0.661840 0.679263 0.693708 0.708813 0.737743 0.753938 0.788923 0.805324 0.817813 0.846414 0.870129 0.894218 0.903247 0.911567 0.917493 0.932016 0.948073 0.960990 0.974441 0.979455 0.997699 1.006483 1.025900 1.038713 1.048666 1.060867 1.077083 1.085442 1.110490 1.126135 1.135614 1.140830 1.148468 1.156777 1.183306 1.188822 1.206415 1.210687 1.225171 1.250400 1.260986 1.275953 1.282490 1.298378 1.346505 1.347587 1.386403 1.390641 1.410706 1.434101 1.489854 1.731700 1.890755 22.283889 22.451076 22.484193 22.515058 22.546745 22.552196 22.593298 22.618202 22.636131 22.644229 22.660589 22.666962 22.669342 22.677641 22.683340 22.708097 22.772734 41.571341 41.612166 29.114577 29.116726 15.956364 15.960913 15.953443 15.956218 15.954321 15.955766 15.955776 15.954578 15.956096 15.956200 15.958191 15.957282 15.957307 15.956982 15.957012 15.956497 15.956427 2.472078 2.771979 1.479002 1.507795 1.473411 1.427154 1.630092 1.619682 1.603037 1.347566 1.650699 1.477393 1.341689 1.322623 1.387521 1.551445 1.415917 1.147955 1.217246 1.193293 1.128551 1.289381 1.188470 1.568805 1.326895 1.386599 1.485626 1.451129 1.191349 1.205852 1.251997 1.431015 1.026122 1.277704 1.239456 1.053115 1.400447 1.194313 1.185676 1.361468 1.465131 1.292750 1.477489 1.666697 1.400307 1.366540 1.675249 1.409668 1.298030 1.454784 2.387661 1.775202 1.388069 1.908872 2.177950 1.048547 1.093031 1.279508 1.382359 1.186986 1.345809 1.356968 1.458538 1.163200 1.312022 1.301336 1.143123 1.165549 1.200643 1.239719 1.233909 1.157845 1.384500 1.118312 1.412134 1.206740 1.195623 1.354221 1.457382 1.365986 1.316412 1.150963 1.193303 1.283781 1.086260 1.107610 1.577678 1.315861 1.594392 1.343621 1.365098 1.432739 1.187614 1.528871 1.364837 1.451190 1.766887 1.441842 1.533731 1.546202 1.553100 1.712764 1.490143 1.557895 1.392718 1.559662 1.363985 1.535832 1.896830 1.711145 1.547238 1.951088 1.934808 1.856459 1.792123 1.645388 1.869624 1.695501 2.135757 2.141776 1.988159 2.180821 2.160151 1.943625 2.097572 2.500716 2.116851 2.398015 2.405998 2.316189 1.892387 1.899787 2.421497 2.051380 2.065015 2.007859 2.339474 1.962306 2.199610 1.923139 2.064102 2.355670 2.904700 2.012237 2.017861 2.171920 2.705247 2.327721 2.518373 2.366786 2.297982 2.301781 2.422765 2.724367 2.902113 2.935624 2.933645 2.896009 2.807798 2.885535 3.055560 2.906536 2.864320 3.011108 3.071327 2.964835 2.938553 2.947421 2.878583 2.742514 2.732897 2.774783 2.642017 2.736898 2.717686 2.693124 2.644684 2.833641 2.883742 2.763386 2.747232 2.846046 2.787226 2.812556 2.759018 2.775631 2.766628 2.674476 2.886189 3.090596 3.127587 3.058910 2.933504 2.934071 5.209618 5.512013 57.409664 57.429237 57.409066 57.422068 57.407322 57.408724 57.401269 57.392784 57.378346 57.381933 57.383456 57.395662 57.393621 57.391046 57.390460 57.389715 57.381238 105.843636 105.839963 8.061330624011D+02 PT4424.100S Tue Mar 6 09:52:57 2018 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 O O 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 -0.353390 -0.240302 0.512959 -0.220942 -0.304702 -0.517046 -0.525604 -0.541298 -0.520327 -0.075043 -0.747681 -0.771661 0.220908 0.195492 -0.360970 -0.342629 -0.226677 -0.232510 -0.225644 0.279843 0.245774 0.248411 0.234391 0.237456 0.229530 0.240052 0.238672 0.234764 0.242106 0.252189 0.214173 0.226978 0.224892 0.217772 0.215987 0.248827 0.268280 0.271346 0.236149 0.234784 0.234689 0.00000 -9.91799 -9.91557 -9.91491 -9.91436 -9.91323 -9.90902 -9.90248 -9.89946 -9.89798 -9.89793 -9.89662 -9.89392 -9.87996 -9.87372 -0.99404 -0.92004 -0.79267 -0.78401 -0.77074 -0.72383 -0.69642 -0.68269 -0.64651 -0.60970 -0.57966 -0.55358 -0.54792 -0.53722 -0.53410 -0.52357 -0.51502 -0.48746 -0.45780 -0.44193 -0.43343 -0.43031 -0.42406 -0.40792 -0.40386 -0.39492 -0.39100 -0.38339 -0.38032 -0.36873 -0.35538 -0.34998 -0.33357 -0.32739 -0.32654 -0.32288 -0.31491 -0.31314 -0.31267 -0.30747 -0.29941 -0.28604 -0.28151 -0.25947 -0.25479 -0.25130 -0.24655 -0.23690 -0.23350 -0.23291 -0.21572 -0.08208 -0.04458 0.00538 0.03473 0.06696 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13236 0.85927 0.93766 0.94813 0.99482 1.23694 1.19023 0.22387 0.45434 0.37869 1.13251 0.85916 0.97139 0.86713 1.30351 1.02852 1.04875 0.43860 0.35555 0.26420 1.17460 0.81373 0.75217 0.52780 0.64340 0.92041 0.90604 -0.08986 -0.07945 -0.07857 1.17422 0.81417 0.72813 0.56481 0.89592 0.85533 0.90491 0.09971 0.02954 0.16262 1.17420 0.81418 0.72740 0.57809 0.91874 0.88807 0.85454 0.20658 0.10735 0.04265 1.17422 0.81434 0.73093 0.60301 0.86345 0.86380 0.95293 0.12353 0.13935 0.24604 1.17423 0.81436 0.73131 0.61013 0.84662 0.88152 0.94936 0.10411 0.17080 0.22797 1.17422 0.81436 0.72970 0.61494 0.93534 0.84742 0.89605 0.23108 0.10897 0.17608 1.17422 0.81434 0.72981 0.61859 0.93776 0.87843 0.86382 0.23247 0.13669 0.13360 1.17433 0.81406 0.72146 0.59646 0.86878 0.83645 0.90955 -0.00054 0.06717 0.10208 1.17424 0.81428 0.72200 0.71396 0.92180 0.89967 0.88769 0.23661 0.19598 0.16979 1.17424 0.81428 0.72216 0.71937 0.86195 0.92302 0.92253 0.14164 0.22948 0.24500 1.17460 0.81385 0.80398 0.23319 0.88649 0.75321 0.81358 0.03839 0.14930 0.11017 1.17435 0.81386 0.75175 0.49598 0.89003 0.81935 0.89718 -0.07466 0.14397 -0.11308 1.17441 0.81400 0.75533 0.56092 0.91629 0.77829 0.90877 0.02875 0.21571 0.19491 1.17440 0.81396 0.75506 0.56535 0.94249 0.77540 0.88557 0.09328 0.20374 0.13420 1.17441 0.81415 0.75561 0.52292 0.93065 0.78810 0.88735 0.07545 0.19954 0.07392 1.17441 0.81414 0.75541 0.51938 0.91269 0.79251 0.90056 -0.03999 0.22698 0.16625 1.17445 0.81415 0.75927 0.52556 0.93921 0.77531 0.87866 0.13208 0.18739 0.03782 0.51502 0.21641 0.51828 0.22883 0.51409 0.24420 0.51386 0.24257 0.51390 0.25091 0.51472 0.25133 0.51231 0.24853 0.51396 0.24980 0.51430 0.25181 0.51238 0.24296 0.51386 0.23691 0.51062 0.28152 0.51151 0.25969 0.51211 0.26379 0.51054 0.27390 0.51244 0.27311 0.51230 0.24371 0.51032 0.21941 0.51324 0.22351 0.51544 0.25237 0.51552 0.25445 0.51550 0.25300 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 O O 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 -0.356298 -0.269325 0.509722 -0.229358 -0.311800 -0.511588 -0.510408 -0.528154 -0.519726 -0.089800 -0.735998 -0.753676 0.223241 0.201269 -0.347388 -0.343454 -0.222104 -0.222329 -0.223900 0.268567 0.252887 0.241710 0.243569 0.235196 0.233950 0.239165 0.236237 0.233896 0.244659 0.249228 0.207861 0.228802 0.224101 0.215559 0.214445 0.243991 0.270268 0.263247 0.232194 0.230034 0.231508 0.00000 -4.43603594e-02 3.54751917e-01 -6.05257932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1128 0.9017 -1.5384 1.7867 -97.5249 -116.6469 -113.8375 0.6039 -0.5726 -1.0225 11.8116 -7.3105 -4.5011 0.6039 -0.5726 -1.0225 93.4720 9.0039 6.9394 1.9905 7.0380 -1.4402 10.4371 13.5935 0.1502 -7.5961 -4503.5394 -1239.6245 -1271.2102 -20.9324 58.9183 27.7360 -0.7570 25.4153 34.8143 -1074.9499 -968.5043 -432.6089 -65.6822 22.3139 1.2307 0 -810.3145009 8.505E-9 3.477E-5 8.7816071,-5.435146,-3.3464612,0.4490161,-0.4257124,-0.7602112 C01 [X(C17H22O2)] -0.0443604 0.3547519 -0.6052579 @ -0.000096100 0.000007736 -0.000002118 -0.000036558 -0.000042217 0.000043374 0.000085145 0.000007212 0.000001091 -0.000022984 -0.000010289 -0.000034404 -0.000025287 0.000025948 0.000050942 0.000090781 0.000047449 0.000018187 -0.000094508 0.000007740 -0.000024087 0.000006911 0.000084525 0.000015547 0.000040142 -0.000062010 -0.000068287 -0.000021943 -0.000008587 -0.000002177 0.000012228 -0.000041747 -0.000037947 -0.000027078 0.000001065 0.000002776 0.000175242 0.000083411 -0.000094757 -0.000074919 -0.000033071 0.000041770 0.000039189 -0.000005646 -0.000006074 0.000007581 -0.000000494 0.000004599 -0.000023530 0.000008387 -0.000014986 0.000003881 -0.000009942 0.000022369 -0.000023255 -0.000003392 0.000002057 -0.000004488 0.000005251 -0.000001405 0.000010575 0.000043706 -0.000000155 -0.000009400 -0.000020560 -0.000037446 -0.000018351 -0.000032689 -0.000009693 0.000033233 -0.000016262 -0.000006620 0.000017688 -0.000002726 0.000004198 -0.000026944 -0.000019339 0.000047018 -0.000007727 -0.000039185 0.000003575 -0.000005238 0.000010601 0.000032399 0.000003219 0.000039274 0.000007995 0.000000007 -0.000016761 0.000010540 0.000000034 0.000020750 -0.000000514 -0.000025585 -0.000012318 0.000005598 0.000004818 -0.000015085 0.000033464 0.000012298 0.000015370 -0.000014020 0.000012956 -0.000007556 0.000017885 0.000014325 -0.000001280 -0.000009179 -0.000007909 0.000004058 -0.000006865 0.000000679 -0.000005830 0.000000456 -0.000008154 0.000000020 -0.000007055 0.000001695 -0.000003714 0.000010621 -0.000012669 -0.000001801 0.000001327 236.1806999999999 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000263754 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28499.inp" -scrdir="/scratch/" chk=000263754-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263754 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000286 0.000080 0.076831 0.022827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.9983549579 234 544 234 70 70 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 41 41 41 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 0 236.1806999999999 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346493 0.000000 1.530892 2.916762 0.000000 2.490038 2.959163 1.535845 0.000000 2.398419 4.362201 1.532431 2.566682 0.000000 3.158390 3.748023 2.694197 1.535268 3.227473 0.000000 3.806543 4.453190 2.707587 1.540076 3.025966 1.531713 0.000000 2.871235 5.082970 2.698703 3.445139 1.537343 3.452530 3.675170 0.000000 2.847881 5.113050 2.694943 3.966725 1.533348 4.485571 4.510408 1.534837 0.000000 2.520278 3.107954 1.571901 2.546734 2.582453 4.011707 3.691950 4.000522 3.472144 0.000000 2.955270 3.816967 2.611870 3.938178 3.147053 5.281331 5.092279 4.380844 3.344672 1.545515 0.000000 3.904840 4.412472 2.575768 3.078445 3.101794 4.525973 3.663756 4.636259 4.162966 1.550047 2.539559 0.000000 1.387447 1.258514 2.544910 3.004272 3.729662 3.609297 4.471161 4.190333 4.207300 3.120369 3.562926 4.582082 0.000000 2.385851 2.434374 3.841963 4.359613 4.736332 4.640562 5.724898 4.805290 4.825881 4.475538 4.578095 5.986351 1.499392 0.000000 3.688361 2.867136 5.032999 5.341971 6.078236 5.582455 6.727178 6.197977 6.232117 5.482665 5.592597 6.976739 2.499341 1.419107 0.000000 2.769283 3.714360 4.289168 5.020374 4.746513 5.124702 6.225445 4.430543 4.435380 5.104643 4.983164 6.588477 2.558679 1.419368 2.455057 0.000000 4.837718 4.276560 6.277295 6.641691 7.170687 6.736427 7.970882 7.083184 7.118218 6.779737 6.733521 8.299976 3.803831 2.451911 1.409909 2.831644 0.000000 4.180508 4.884169 5.699503 6.386733 6.085197 6.363288 7.553513 5.605153 5.615438 6.478625 6.237471 7.977398 3.842658 2.450663 2.827848 1.411282 2.451139 0.000000 5.035930 5.111556 6.558328 7.090351 7.175821 7.076312 8.335200 6.833577 6.858646 7.208070 7.013231 8.741652 4.329674 2.831134 2.447294 2.450124 1.415616 1.415348 0.000000 2.953880 2.504064 2.196706 1.094518 3.504257 2.223667 2.236805 4.482383 4.850486 2.638407 4.094611 3.156657 3.007706 4.434906 5.179864 5.359341 6.548904 6.691970 7.204118 0.000000 3.390890 5.099378 2.186365 2.877200 1.094813 3.584078 2.894846 2.235869 2.229563 2.858859 3.542705 2.785237 4.648213 5.765421 7.071051 5.838085 8.212021 7.180005 8.261462 3.777749 0.000000 3.067629 4.190075 2.898303 2.264737 3.026867 1.092459 2.251076 2.763133 4.018864 4.413346 5.467863 5.052619 3.719443 4.493916 5.560557 4.677871 6.573570 5.847443 6.698849 3.129598 3.535958 0.000000 3.824215 3.838933 3.564474 2.257526 4.286918 1.093571 2.271124 4.467457 5.509530 4.744836 6.055618 5.285628 3.912350 4.835001 5.538484 5.469884 6.661539 6.605120 7.133187 2.491284 4.654876 1.839396 0.000000 4.716311 4.948712 3.581181 2.262281 4.031543 2.271064 1.094208 4.758788 5.544200 4.283306 5.775059 4.001014 5.201660 6.507489 7.379362 7.142269 8.661360 8.461278 9.145159 2.509470 3.759308 3.150938 2.586173 0.000000 4.114796 5.213646 2.929494 2.277221 2.671117 2.249851 1.093195 3.207095 4.073102 3.938047 5.175932 3.736978 5.040475 6.231274 7.366666 6.525515 8.559953 7.849561 8.774310 3.151613 2.275921 2.526822 3.147420 1.838993 0.000000 2.567817 4.700732 2.900453 3.480797 2.262402 3.216688 3.889649 1.093180 2.247246 4.344302 4.750812 5.226028 3.702181 4.083946 5.439404 3.625153 6.235085 4.738843 5.943927 4.449366 3.139884 2.355796 4.081448 4.973987 3.669867 0.000000 3.933040 6.069572 3.579558 4.091285 2.269796 3.876103 3.914942 1.094196 2.273831 4.845594 5.282137 5.224575 5.228883 5.833942 7.210710 5.397748 8.058294 6.489765 7.747576 5.177226 2.522981 3.124080 4.882896 4.936216 3.204786 1.843476 0.000000 3.904465 6.112033 3.573448 4.820624 2.262895 5.369330 5.179297 2.272023 1.094279 4.100463 3.795432 4.500579 5.252267 5.863830 7.261531 5.406324 8.112012 6.507055 7.787075 5.707636 2.509984 4.909426 6.430380 6.162271 4.568428 3.145687 2.585841 0.000000 2.525552 4.752699 2.891843 4.293463 2.255963 4.877493 5.129818 2.252356 1.092418 3.515827 3.067750 4.519296 3.734178 4.126769 5.505664 3.640911 6.304124 4.765557 5.996722 5.039722 3.128972 4.418889 5.805531 6.162080 4.876767 2.519758 3.151327 1.842944 0.000000 2.757777 2.410564 2.151913 2.654286 3.492187 4.125185 3.970620 4.803497 4.416190 1.106701 2.160860 2.160932 2.834885 4.242513 5.012172 5.146882 6.370857 6.477452 7.002834 2.295910 3.832865 4.691939 4.630957 4.395597 4.477630 4.956772 5.693805 5.137179 4.321201 0.000000 3.941120 4.335625 3.555309 4.711942 4.169593 6.148129 5.850984 5.464098 4.390375 2.180720 1.105881 2.775487 4.317247 5.317181 6.155273 5.838940 7.292672 7.028233 7.679258 4.672345 4.414926 6.445319 6.854118 6.398995 5.984147 5.853205 6.331393 4.716775 4.106340 2.470412 0.000000 2.580774 3.447115 2.850438 4.211426 3.471607 5.403957 5.521881 4.423126 3.408597 2.208594 1.104029 3.515656 2.992856 3.738630 4.723489 4.090119 5.770694 5.265475 6.002618 4.357652 4.134919 5.478885 6.107196 6.282117 5.681464 4.568935 5.430415 4.012670 2.797903 2.537051 1.786536 0.000000 3.389005 4.728474 2.937372 4.369780 2.897521 5.603005 5.301237 4.042783 2.773272 2.204060 1.104557 2.796393 4.288177 5.200234 6.345040 5.339688 7.403760 6.564157 7.500774 4.746649 3.166145 5.644360 6.501152 6.058468 5.153225 4.603815 4.826235 2.950210 2.641273 3.094349 1.786620 1.787758 0.000000 4.698243 4.860114 3.527099 4.006860 4.140970 5.499175 4.643768 5.677618 5.056250 2.184093 2.787853 1.105374 5.189216 6.571554 7.435665 7.264883 8.762309 8.618568 9.290925 3.856459 3.837189 6.088791 6.167255 4.834724 4.781877 6.249994 6.289277 5.318887 5.296449 2.461452 2.565627 3.802309 3.152705 0.000000 4.273502 5.241062 2.923641 3.621312 2.869499 4.910334 3.945707 4.347090 3.750296 2.209702 2.782678 1.105997 5.195066 6.509955 7.626910 6.902657 8.889733 8.278242 9.178962 3.967403 2.290579 5.263640 5.802564 4.386621 3.700699 5.125994 4.787016 3.840280 4.277330 3.095651 3.111158 3.810966 2.583297 1.781402 0.000000 4.225284 4.517358 2.782047 2.695709 3.379939 4.038080 2.964242 4.830484 4.696003 2.214504 3.515854 1.104097 4.826645 6.297916 7.239375 6.981246 8.603191 8.388081 9.112557 2.692726 2.944349 4.724594 4.705258 3.071911 3.158773 5.372553 5.308846 5.098756 5.167368 2.547901 3.799611 4.387297 3.814227 1.786774 1.792084 0.000000 4.023686 2.513253 5.154141 5.271561 6.392495 5.618043 6.679446 6.715428 6.755683 5.425632 5.686242 6.840148 2.664356 2.166088 1.095020 3.437006 2.190199 3.922591 3.449304 4.888816 7.299926 5.802752 5.450034 7.192062 7.436948 6.031412 7.729521 7.789461 6.105943 4.757477 6.118534 4.927958 6.567656 7.199841 7.617260 7.024839 0.000000 2.412320 4.031607 3.805000 4.698100 3.947670 4.802518 5.774266 3.475689 3.456837 4.747741 4.594244 6.140571 2.776670 2.174763 3.441785 1.093533 3.925116 2.183158 3.445703 5.234832 5.039163 4.225777 5.339760 6.772588 5.907107 2.731764 4.422272 4.399180 2.700001 5.020595 5.558717 3.814151 4.749775 6.901588 6.298938 6.564930 4.330681 0.000000 5.813460 4.933032 7.199936 7.465635 8.179332 7.555316 8.799460 8.141943 8.183204 7.614165 7.588297 9.113650 4.673325 3.444140 2.174633 3.927075 1.095431 3.444074 2.180986 7.257986 9.200459 7.467891 7.367286 9.413703 9.458054 7.289405 9.115373 9.179276 7.368310 7.095882 8.054652 6.634649 8.324590 9.506575 9.771281 9.386463 2.527498 5.020544 0.000000 4.825870 5.849795 6.290713 7.060847 6.432982 6.958605 8.120943 5.746856 5.746491 7.134856 6.795484 8.588366 4.730150 3.443140 3.923396 2.175136 3.443717 1.095549 2.180037 7.486893 7.515245 6.306897 7.277407 9.086076 8.293825 4.899984 6.527855 6.529922 4.907272 7.266049 7.627060 5.842579 6.964455 9.271525 8.767519 9.035458 5.018127 2.515944 4.349128 0.000000 6.105417 6.184917 7.632116 8.165681 8.187846 8.088418 9.379925 7.754606 7.780359 8.283586 8.025892 9.819759 5.425502 3.927046 3.439977 3.442248 2.181257 2.180804 1.095912 8.287298 9.279212 7.663385 8.113636 10.193968 9.800981 6.844607 8.624508 8.665974 6.898416 8.084555 8.669410 6.990845 8.477856 10.359684 10.235428 10.204495 4.358165 4.351868 2.512544 2.510766 0.000000 C17H22O2 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 0 236.1806999999999 AuxInfo=1/0/N:11,12,19,17,18,15,16,6,7,8,9,10,14,4,5,13,3,2,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,18.1/rA:41OO1CCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4s6;s5;s5s8;s3;s10;s10;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248713 0.2350848 0.2289545 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= 12561 NPrTT= 63300 LenC2= 11480 LenP2D= 37029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.912703624709 -809.925777917825 -0.013074293116 -810.129447570294 -0.203669652468 -809.436247894596 0.693199675698 -810.252780965750 -0.816533071154 -810.311375519647 -0.058594553897 -810.314381403058 -0.003005883411 -810.314502742200 -0.000121339142 -810.314527584464 -0.000024842264 -810.314493806333 0.000033778131 -810.314492732931 0.000001073402 -810.314494469296 -0.000001736365 -810.314494666685 -0.000000197389 -810.314494755732 -0.000000089048 -810.314494760210 -0.000000004477 -810.314494760367 -0.000000000157 -810.314494760363 0.000000000005 -810.314494760 17 8.061331533110e+02 -4.831600685684e+03 1.742154682655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502047. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.41D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.33D+02 2.17D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.78D-01 8.46D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.46D-05 9.05D-04. 65 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.40D-08 1.73D-05. 3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.46D-12 2.32D-07. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 9.33D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.206 5.908 178.192 0.027 -0.206 139.714 378.272 13.678 364.238 2.149 1.106 213.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3864.700S Tue Mar 6 10:09:21 2018 -18.79401 -18.74931 -10.02300 -9.97089 -9.92521 -9.91800 -9.91558 -9.91492 -9.91437 -9.91323 -9.90901 -9.90247 -9.89946 -9.89797 -9.89792 -9.89661 -9.89391 -9.87996 -9.87372 -0.99404 -0.92004 -0.79267 -0.78401 -0.77074 -0.72383 -0.69642 -0.68270 -0.64651 -0.60969 -0.57966 -0.55358 -0.54792 -0.53722 -0.53410 -0.52357 -0.51502 -0.48746 -0.45780 -0.44194 -0.43342 -0.43032 -0.42405 -0.40792 -0.40386 -0.39491 -0.39100 -0.38339 -0.38033 -0.36873 -0.35538 -0.34998 -0.33357 -0.32740 -0.32654 -0.32288 -0.31491 -0.31314 -0.31267 -0.30747 -0.29941 -0.28604 -0.28151 -0.25947 -0.25479 -0.25129 -0.24655 -0.23690 -0.23350 -0.23292 -0.21572 -0.08208 -0.04459 0.00537 0.03473 0.06698 0.07270 0.08315 0.08675 0.09809 0.10241 0.10429 0.10716 0.11055 0.11915 0.12432 0.12727 0.12902 0.13637 0.13746 0.14370 0.14449 0.15644 0.16200 0.16785 0.17300 0.17644 0.18049 0.18714 0.19588 0.20372 0.20505 0.20652 0.20997 0.22098 0.22455 0.23386 0.23707 0.24104 0.25230 0.25777 0.25997 0.26427 0.27138 0.27672 0.28393 0.28417 0.29477 0.29944 0.30874 0.31693 0.32097 0.32992 0.33149 0.33531 0.33912 0.34273 0.35032 0.35476 0.35959 0.36592 0.36992 0.37812 0.37951 0.38786 0.39121 0.39682 0.39876 0.40543 0.40938 0.41358 0.42374 0.42598 0.43309 0.43755 0.44925 0.45574 0.46172 0.47228 0.47742 0.49166 0.49704 0.50550 0.51143 0.51933 0.54126 0.54846 0.57743 0.59316 0.59979 0.60424 0.61385 0.62303 0.66193 0.67926 0.69377 0.70883 0.73777 0.75395 0.78893 0.80529 0.81783 0.84644 0.87013 0.89422 0.90324 0.91158 0.91750 0.93200 0.94806 0.96098 0.97436 0.97945 0.99769 1.00648 1.02591 1.03874 1.04866 1.06084 1.07708 1.08541 1.11049 1.12611 1.13560 1.14081 1.14846 1.15677 1.18331 1.18881 1.20642 1.21068 1.22515 1.25039 1.26098 1.27595 1.28249 1.29837 1.34651 1.34757 1.38640 1.39064 1.41071 1.43410 1.48986 1.73170 1.89078 22.28388 22.45108 22.48419 22.51507 22.54674 22.55220 22.59329 22.61821 22.63614 22.64424 22.66059 22.66696 22.66934 22.67764 22.68334 22.70810 22.77273 41.57134 41.61218 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 O O 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 -0.356319 -0.269289 0.509390 -0.229248 -0.311753 -0.511488 -0.510435 -0.528265 -0.519612 -0.089505 -0.736104 -0.753732 0.223289 0.201097 -0.347370 -0.343381 -0.222173 -0.222284 -0.223847 0.268596 0.252943 0.241633 0.243534 0.235202 0.233859 0.239149 0.236247 0.233867 0.244661 0.249218 0.207872 0.228796 0.224126 0.215566 0.214474 0.243999 0.270273 0.263253 0.232221 0.230048 0.231493 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 O O C C C C C C C C C C C C C C C C C -0.356319 -0.269289 0.509390 0.039347 -0.058810 -0.026321 -0.041374 -0.052870 -0.041084 0.159713 -0.075310 -0.079693 0.223289 0.201097 -0.077097 -0.080128 0.010048 0.007763 0.007646 0.00000 -3.15694519e-02 7.01374177e-01 3.75029073e-02 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