Gaussian 09 GINC-KIMIK2076 CBGUSER 000216318 EM64L-G09RevD.01 22-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,7,8,9,5,6,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1NNC3C3C3CC3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s2;s2;s8s9;s1s3s7;s5;s6;s8;s9;s10;s11;s7;s7;s10;s10;s11;s11;s3;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13356.inp" -scrdir="/scratch/" chk=000216318.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 000216318 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 10 11 4 13 26 5 6 8 14 9 15 13 20 21 12 16 12 17 18 22 23 19 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2182 1.4929 1.5035 1.4999 1.4451 1.3986 1.0278 1.4166 1.4119 1.4069 1.4963 1.4116 1.4932 1.5363 1.1129 1.1133 1.4013 1.4973 1.3983 1.4968 1.5285 1.1105 1.1146 1.5289 1.1115 1.1141 1.0887 1.1077 1.0982 1.0985 1.0983 1.0943 1.108 1.0988 1.0993 1.0976 1.099 1.0971 1.1002 1.1055 1.0951 1.0948 1.098 1.0961 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 7 7 10 4 4 13 3 3 5 4 4 8 4 4 9 2 2 2 13 13 20 5 5 12 6 6 12 2 2 2 18 18 22 2 2 2 19 19 24 8 8 9 1 1 3 5 5 5 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 10 10 10 40 40 41 11 11 11 43 43 44 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 11 11 13 26 26 5 6 6 8 14 14 9 15 15 13 20 21 20 21 21 12 16 16 12 17 17 18 22 23 22 23 23 19 24 25 24 25 25 9 27 27 3 7 7 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.9407 111.8643 111.6015 123.93 115.0408 117.4278 118.235 119.9019 121.8034 118.5818 120.8683 120.5459 118.4035 120.4626 121.1328 108.7383 114.3371 110.2084 108.2557 109.0341 106.1367 119.7847 121.332 118.8829 119.9153 121.1693 118.9154 108.6973 112.8109 109.6434 110.5456 109.0499 106.0181 110.2301 112.7937 107.7058 110.1993 109.1275 106.6343 121.4675 119.2161 119.3164 124.2502 121.1148 114.5292 112.8758 112.1442 110.9093 105.6046 107.6789 107.2876 111.7363 113.5711 109.7696 107.0475 106.7857 107.6173 111.2712 111.1563 112.4745 107.7223 107.0119 106.9426 111.353 112.6155 110.8885 107.1257 107.5792 107.0171 110.4077 112.2246 111.0833 106.9933 107.862 108.0782 111.0947 112.182 110.9157 107.0811 107.7063 107.6472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 13 13 26 26 4 4 26 26 3 3 6 6 3 3 5 5 4 4 14 14 4 4 4 8 8 8 4 4 15 15 4 4 4 9 9 9 2 2 20 20 21 21 5 5 16 16 5 5 5 12 12 12 6 6 17 17 6 6 6 12 12 12 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 20 21 13 20 21 18 22 23 18 22 23 19 24 25 19 24 25 5 6 5 6 1 7 1 7 8 14 8 14 9 15 9 15 12 16 12 16 28 29 30 28 29 30 12 17 12 17 31 32 33 31 32 33 1 3 1 3 1 3 9 27 9 27 34 35 36 34 35 36 8 27 8 27 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -76.4113 44.6855 164.1269 158.2579 -80.6453 38.7962 146.9738 -90.0507 27.8521 -87.5481 35.4274 153.3302 -72.7212 50.9224 168.3167 162.3134 -74.043 43.3514 -119.5545 63.2035 38.4239 -138.8181 -10.7986 172.9166 -168.2954 15.4198 -176.7143 2.5627 0.4724 179.7494 178.5688 -1.815 1.428 -178.9558 -1.7084 178.523 179.0123 -0.7563 34.3843 153.5223 -86.5486 -146.3529 -27.215 92.7141 -2.0979 177.9743 178.2886 -1.6392 43.4358 164.6524 -74.8367 -136.9586 -15.742 104.7689 129.5177 -54.0691 4.7583 -178.8286 -110.2903 66.1229 1.0511 -178.8321 -179.1747 0.9421 -56.9515 63.1097 -177.0056 123.2778 -116.6609 3.2238 0.8985 -179.2185 -179.1721 0.711 60.5008 -179.1432 -59.2545 -119.4277 0.9283 120.817 -57.0412 62.2255 -176.6571 178.6306 -62.1028 59.0147 62.4518 -178.2816 -57.1641 -52.6033 67.2163 -172.3659 -177.7399 -57.9204 62.4975 65.4878 -174.6926 -54.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12479 LenP2D= 39299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.81D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00174 0.00266 0.00386 0.00535 0.00671 0.00781 0.00800 0.00839 0.00943 0.01370 0.01464 0.01515 0.01529 0.01635 0.01744 0.01843 0.01986 0.02022 0.02059 0.02093 0.02593 0.03877 0.04327 0.04411 0.04913 0.05149 0.05394 0.05408 0.05479 0.05627 0.05657 0.05674 0.06538 0.07092 0.07131 0.07145 0.07162 0.07194 0.07206 0.07215 0.07380 0.09405 0.09529 0.10067 0.12874 0.13065 0.14370 0.15111 0.15715 0.15906 0.15960 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16022 0.16024 0.16042 0.16045 0.16086 0.16213 0.19130 0.19420 0.22618 0.23449 0.23715 0.23963 0.24776 0.24817 0.24963 0.24988 0.25010 0.25586 0.26022 0.26812 0.28011 0.29674 0.29754 0.31071 0.32081 0.32215 0.32284 0.32334 0.32397 0.32616 0.32675 0.32736 0.32803 0.32969 0.33011 0.33133 0.33299 0.33544 0.33668 0.33720 0.33766 0.33802 0.33819 0.33845 0.33896 0.33930 0.33962 0.34000 0.34129 0.34236 0.34253 0.34342 0.34522 0.34899 0.35122 0.36277 0.39169 0.40671 0.42020 0.43719 0.44482 0.45349 0.45764 0.46676 0.49282 0.56232 0.88769 RFO step: Lambda=-6.24891119D-08. 1 2 3 0.00179337 0.00000221 0.00000000 0.00000198 0.00000006 0.00000006 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 R45 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 A78 A79 A80 A81 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 2.39365 2.81198 2.82650 2.82163 2.71317 2.61414 1.95910 2.69766 2.69450 2.68666 2.87256 2.69298 2.86412 2.92549 2.09901 2.08932 2.67410 2.87428 2.67149 2.87297 2.90865 2.11237 2.09097 2.90978 2.11160 2.08647 2.07381 2.08716 2.08228 2.09721 2.08835 2.08333 2.09003 2.09081 2.09294 2.08502 2.09305 2.08527 2.08960 2.08662 2.08696 2.08885 2.08662 2.08833 2.08925 1.93465 1.97833 1.98020 2.22246 2.11456 1.94020 2.05533 2.09386 2.13353 2.07360 2.09367 2.11590 2.06299 2.11009 2.10993 1.97736 1.97254 1.91402 1.87110 1.86049 1.86142 2.07358 2.12371 2.08575 2.08254 2.11616 2.08439 1.98676 1.93270 1.86548 1.91647 1.89896 1.85806 1.96939 1.93653 1.87937 1.91970 1.89389 1.86079 2.13915 2.07208 2.07195 2.20585 2.11816 1.95859 1.93712 1.94845 1.95297 1.88373 1.87202 1.86565 1.93371 1.94840 1.93515 1.88902 1.85727 1.89727 1.95457 1.95297 1.93218 1.86688 1.87930 1.87394 1.95286 1.93409 1.94922 1.87608 1.86520 1.88268 1.93070 1.96348 1.91646 1.88734 1.89016 1.87337 1.92749 1.95906 1.92258 1.88355 1.89391 1.87519 -1.56281 0.56994 2.64419 2.47016 -1.68028 0.39397 2.82384 -1.29016 0.72679 -1.21013 0.95905 2.97601 -1.26596 0.89741 2.92765 2.79053 -1.32929 0.70095 -2.19328 0.98003 0.82040 -2.28947 0.00337 -3.10156 -3.02089 0.15736 -3.11814 0.03004 -0.00904 3.13914 -3.13373 0.02833 0.04106 -3.08007 -0.02405 3.13593 3.11087 -0.01233 0.66351 2.76591 -1.42706 -2.47133 -0.36894 1.72129 -0.03947 3.11663 3.08166 -0.04543 0.58952 2.69627 -1.46866 -2.53106 -0.42431 1.69395 2.81777 -0.35838 0.62947 -2.54668 -1.35866 1.74838 0.02536 -3.12115 -3.13421 0.00246 -0.99332 1.10272 -3.09082 2.16679 -2.02035 0.06929 0.00716 -3.12952 3.13451 -0.00217 1.13834 -3.05127 -0.95177 -1.98873 0.10485 2.20435 -0.97555 1.13724 -3.06080 3.12974 -1.04065 1.04450 1.10253 -3.06786 -0.98271 -1.02859 1.07411 -3.12037 3.08199 -1.09850 0.99021 1.05260 -3.12789 -1.03918 0.00003 0.00001 0.00007 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00065 0.00035 0.00039 0.00039 0.00005 0.00009 0.00009 0.00019 0.00048 -0.00087 -0.00058 -0.00077 -0.00073 0.00020 0.00023 0.00016 0.00020 -0.00014 -0.00010 -0.00016 -0.00001 0.00014 0.00030 0.00001 0.00010 -0.00003 0.00005 0.00177 0.00179 0.00183 0.00182 0.00184 0.00187 -0.00002 -0.00010 -0.00017 -0.00025 -0.00139 -0.00134 -0.00141 -0.00123 -0.00118 -0.00125 0.00005 0.00002 0.00019 0.00016 0.00025 0.00022 0.00011 0.00005 0.00003 -0.00004 -0.00012 -0.00009 -0.00009 -0.00004 0.00000 0.00000 -0.00011 -0.00005 -0.00003 0.00003 0.00021 0.00022 0.00022 0.00013 0.00014 0.00014 0.00093 0.00096 0.00095 0.00100 0.00103 0.00102 0.00090 0.00093 0.00092 0.00020 0.00018 0.00020 0.00018 0.00016 0.00017 0.00015 0.00013 0.00014 0.00000 0.00018 0.00038 0.00011 -0.00006 0.00003 0.00009 0.00012 -0.00003 -0.00010 0.00003 0.00006 -0.00002 0.00005 -0.00005 0.00000 0.00003 0.00001 -0.00005 -0.00004 0.00003 -0.00004 -0.00006 -0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00021 0.00016 -0.00022 0.00003 0.00021 -0.00030 -0.00007 0.00012 -0.00006 0.00005 -0.00011 0.00006 0.00000 0.00015 -0.00015 -0.00027 -0.00002 0.00000 0.00010 0.00011 0.00012 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00003 -0.00005 -0.00015 -0.00011 0.00010 0.00010 0.00013 0.00009 0.00000 -0.00019 0.00006 -0.00010 0.00013 -0.00002 -0.00001 0.00003 0.00010 -0.00003 -0.00007 0.00000 0.00004 -0.00002 0.00004 -0.00009 0.00003 0.00008 -0.00007 0.00006 -0.00006 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00018 0.00004 0.00008 0.00016 -0.00011 0.00001 0.00002 0.00015 -0.00009 0.00002 -0.00005 -0.00006 0.00050 0.00041 0.00054 0.00085 0.00076 0.00089 0.00138 0.00135 0.00136 0.00122 0.00119 0.00121 0.00084 0.00098 0.00104 0.00119 0.00133 0.00139 -0.00032 -0.00005 -0.00095 -0.00068 -0.00038 -0.00022 0.00017 0.00032 -0.00005 0.00003 -0.00032 -0.00024 0.00000 0.00014 0.00028 0.00043 0.00009 0.00017 0.00001 0.00009 0.00206 0.00213 0.00219 0.00214 0.00222 0.00227 -0.00001 -0.00009 -0.00015 -0.00023 -0.00176 -0.00182 -0.00187 -0.00161 -0.00168 -0.00173 -0.00074 -0.00088 -0.00060 -0.00074 -0.00083 -0.00097 0.00019 0.00009 0.00010 0.00001 -0.00010 -0.00009 -0.00008 -0.00001 0.00000 0.00001 -0.00022 -0.00013 -0.00015 -0.00006 -0.00045 -0.00041 -0.00038 -0.00053 -0.00049 -0.00046 0.00311 0.00322 0.00331 0.00328 0.00338 0.00348 0.00301 0.00311 0.00321 0.00056 0.00071 0.00067 0.00045 0.00060 0.00056 0.00032 0.00046 0.00042 2.39364 2.81216 2.82688 2.82174 2.71311 2.61417 1.95919 2.69777 2.69446 2.68657 2.87259 2.69304 2.86411 2.92554 2.09896 2.08932 2.67413 2.87429 2.67144 2.87294 2.90868 2.11233 2.09091 2.90974 2.11162 2.08645 2.07381 2.08719 2.08226 2.09721 2.08834 2.08337 2.09002 2.09081 2.09294 2.08503 2.09305 2.08528 2.08962 2.08666 2.08693 2.08884 2.08663 2.08831 2.08925 1.93445 1.97848 1.97998 2.22249 2.11477 1.93990 2.05527 2.09398 2.13347 2.07365 2.09356 2.11596 2.06298 2.11023 2.10978 1.97709 1.97252 1.91402 1.87120 1.86060 1.86154 2.07358 2.12373 2.08573 2.08257 2.11611 2.08442 1.98671 1.93255 1.86537 1.91657 1.89906 1.85819 1.96947 1.93653 1.87919 1.91976 1.89378 1.86092 2.13913 2.07206 2.07198 2.20595 2.11813 1.95852 1.93712 1.94849 1.95295 1.88377 1.87193 1.86568 1.93380 1.94833 1.93521 1.88896 1.85728 1.89724 1.95456 1.95297 1.93218 1.86689 1.87929 1.87395 1.95287 1.93411 1.94919 1.87610 1.86516 1.88271 1.93052 1.96352 1.91654 1.88750 1.89005 1.87338 1.92752 1.95921 1.92249 1.88357 1.89386 1.87512 -1.56231 0.57035 2.64472 2.47101 -1.67951 0.39486 2.82522 -1.28881 0.72815 -1.20891 0.96025 2.97721 -1.26512 0.89839 2.92868 2.79171 -1.32796 0.70234 -2.19360 0.97999 0.81945 -2.29015 0.00300 -3.10179 -3.02071 0.15768 -3.11819 0.03007 -0.00936 3.13889 -3.13373 0.02847 0.04134 -3.07965 -0.02396 3.13611 3.11088 -0.01224 0.66557 2.76804 -1.42487 -2.46919 -0.36672 1.72356 -0.03949 3.11654 3.08151 -0.04565 0.58776 2.69444 -1.47053 -2.53267 -0.42599 1.69222 2.81703 -0.35926 0.62887 -2.54742 -1.35949 1.74741 0.02555 -3.12105 -3.13411 0.00247 -0.99342 1.10264 -3.09090 2.16678 -2.02035 0.06930 0.00693 -3.12965 3.13436 -0.00223 1.13789 -3.05168 -0.95215 -1.98925 0.10436 2.20390 -0.97244 1.14046 -3.05748 3.13302 -1.03727 1.04797 1.10554 -3.06474 -0.97950 -1.02803 1.07482 -3.11970 3.08244 -1.09790 0.99077 1.05291 -3.12743 -1.03876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.007177 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.414587e-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 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 7 10 11 4 13 26 5 6 8 14 9 15 13 20 21 12 16 12 17 18 22 23 19 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2667 1.488 1.4957 1.4931 1.4357 1.3833 1.0367 1.4275 1.4259 1.4217 1.5201 1.4251 1.5156 1.5481 1.1107 1.1056 1.4151 1.521 1.4137 1.5203 1.5392 1.1178 1.1065 1.5398 1.1174 1.1041 1.0974 1.1045 1.1019 1.1098 1.1051 1.1025 1.106 1.1064 1.1075 1.1033 1.1076 1.1035 1.1058 1.1042 1.1044 1.1054 1.1042 1.1051 1.1056 -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 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 A78 A79 A80 A81 7 7 10 4 4 13 3 3 5 4 4 8 4 4 9 2 2 2 13 13 20 5 5 12 6 6 12 2 2 2 18 18 22 2 2 2 19 19 24 8 8 9 1 1 3 5 5 5 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 10 10 10 40 40 41 11 11 11 43 43 44 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 11 11 13 26 26 5 6 6 8 14 14 9 15 15 13 20 21 20 21 21 12 16 16 12 17 17 18 22 23 22 23 23 19 24 25 24 25 25 9 27 27 3 7 7 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.8475 113.35 113.4571 127.3374 121.1553 111.1654 117.7618 119.9696 122.2425 118.8084 119.9584 121.2321 118.2004 120.8991 120.8899 113.2946 113.0182 109.6655 107.2059 106.5984 106.6515 118.8075 121.6796 119.5046 119.3208 121.2473 119.4267 113.8332 110.7357 106.884 109.8055 108.8023 106.4587 112.8375 110.955 107.6802 109.9907 108.5117 106.6154 122.564 118.7213 118.7141 126.386 121.3615 112.2189 110.9887 111.6377 111.8972 107.93 107.2589 106.8938 110.7937 111.6351 110.8758 108.2328 106.4136 108.7056 111.9886 111.8969 110.7057 106.9642 107.6757 107.3691 111.8905 110.8149 111.6821 107.4917 106.8681 107.8696 110.6209 112.4993 109.8051 108.1364 108.298 107.3364 110.4372 112.2459 110.1555 107.9196 108.5132 107.4402 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 13 13 26 26 4 4 26 26 3 3 6 6 3 3 5 5 4 4 14 14 4 4 4 8 8 8 4 4 15 15 4 4 4 9 9 9 2 2 20 20 21 21 5 5 16 16 5 5 5 12 12 12 6 6 17 17 6 6 6 12 12 12 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 20 21 13 20 21 18 22 23 18 22 23 19 24 25 19 24 25 5 6 5 6 1 7 1 7 8 14 8 14 9 15 9 15 12 16 12 16 28 29 30 28 29 30 12 17 12 17 31 32 33 31 32 33 1 3 1 3 1 3 9 27 9 27 34 35 36 34 35 36 8 27 8 27 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -89.5425 32.6552 151.5009 141.5295 -96.2728 22.5729 161.7943 -73.9209 41.642 -69.3351 54.9496 170.5126 -72.5341 51.4177 167.7419 159.8855 -76.1627 40.1615 -125.6658 56.1518 47.0052 -131.1771 0.1933 -177.7066 -173.084 9.0161 -178.6562 1.7211 -0.5179 179.8594 -179.5494 1.6232 2.3523 -176.4751 -1.3779 179.6758 178.2398 -0.7065 38.0164 158.4748 -81.7643 -141.5969 -21.1385 98.6224 -2.2617 178.5697 176.5659 -2.6027 33.7769 154.4847 -84.1482 -145.019 -24.3112 97.0559 161.4464 -20.5335 36.0662 -145.9137 -77.8452 100.1748 1.4532 -178.8285 -179.5771 0.1412 -56.9131 63.1814 -177.091 124.1477 -115.7578 3.9699 0.41 -179.3083 179.594 -0.1243 65.2219 -174.8249 -54.5322 -113.9458 6.0074 126.3001 -55.8951 65.1591 -175.3707 179.3209 -59.6249 59.8453 63.1705 -175.7752 -56.3051 -58.9339 61.5419 -178.7839 176.5849 -62.9394 56.7349 60.3095 -179.2148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 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AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,7,8,9,5,6,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1NNC3C3C3CC3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s2;s2;s8s9;s1s3s7;s5;s6;s8;s9;s10;s11;s7;s7;s10;s10;s11;s11;s3;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695548 0.000000 2.365797 2.702525 0.000000 3.008018 4.096064 1.435749 0.000000 4.128349 4.726618 2.451250 1.427539 0.000000 3.261380 5.126615 2.477856 1.425866 2.498567 0.000000 2.458076 1.488033 2.435140 3.832674 4.783605 4.584132 0.000000 5.163105 6.138292 3.750580 2.452586 1.421721 2.873644 6.134007 0.000000 4.486846 6.451544 3.765771 2.446289 2.861746 1.425065 5.977289 2.480815 0.000000 4.290928 1.495722 3.467991 4.713008 4.999044 5.931048 2.456743 6.404312 7.148248 0.000000 4.885099 1.493144 3.910949 5.269919 5.946327 6.169771 2.490976 7.322638 7.511999 2.498934 0.000000 5.275249 6.847307 4.227156 2.791689 2.441845 2.449987 6.603217 1.415074 1.413693 7.320797 7.980632 0.000000 1.266663 2.536308 1.383343 2.526702 3.614888 3.185028 1.548105 4.857585 4.539998 3.297608 3.768343 5.196504 0.000000 4.660455 4.298829 2.856039 2.552608 1.520092 3.879718 4.729479 2.563806 4.381444 4.182743 5.525138 3.848523 3.928315 0.000000 3.009464 5.169214 2.922169 2.559252 3.883249 1.515628 4.342843 4.388049 2.558447 6.215894 6.011402 3.846450 3.122802 5.108380 0.000000 6.489669 7.136997 5.021315 3.864841 2.570219 4.393955 7.320021 1.521002 3.857739 7.172511 8.314836 2.536906 6.143126 3.008728 5.908067 0.000000 5.365715 7.680656 5.044453 3.856393 4.381407 2.567075 7.050538 3.856666 1.520312 8.487244 8.653196 2.534122 5.625360 5.901254 2.992393 5.065114 0.000000 5.555207 2.542993 4.219082 5.243088 5.170210 6.586264 3.826710 6.492309 7.662268 1.539190 3.138866 7.596102 4.475541 4.026798 7.101376 6.990789 9.093191 0.000000 5.208515 2.526873 4.048894 5.242459 6.066040 5.889511 3.146703 7.325975 7.195959 3.843004 1.539787 7.794969 4.112305 5.936923 5.551015 8.418492 8.186711 4.346201 0.000000 2.621272 2.177290 3.282593 4.599808 5.475744 5.336695 1.110748 6.810808 6.691697 2.572568 3.090572 7.298854 2.155853 5.324869 5.076262 7.944379 7.735128 4.099797 4.003239 0.000000 2.859412 2.131656 2.989986 4.315034 5.438607 4.803576 1.105622 6.726868 6.228414 3.364418 2.517786 7.029093 2.144042 5.564501 4.233115 8.007396 7.137039 4.653160 2.731259 1.777629 0.000000 4.785768 2.161163 4.397297 5.695480 6.053329 6.842013 2.843048 7.455436 8.100557 1.117816 2.739317 8.337813 3.950762 5.247804 6.983522 8.226421 9.389782 2.187361 4.242368 2.574966 3.624564 0.000000 3.711465 2.103057 3.139591 4.237162 4.448969 5.469809 2.522097 5.813746 6.614285 1.106492 3.416613 6.732140 2.901783 3.666394 5.878133 6.568674 7.966331 2.165933 4.619886 2.484946 3.597697 1.781769 0.000000 5.144586 2.161362 4.651963 6.065779 6.829904 6.888209 2.709285 8.222370 8.275970 2.911643 1.117413 8.831230 4.199094 6.427460 6.568214 9.254208 9.351619 3.768964 2.189973 2.964322 2.568732 2.718047 3.805371 0.000000 5.764681 2.109483 4.540346 5.819124 6.272793 6.848797 3.410237 7.635200 8.121580 2.580351 1.104115 8.434072 4.595316 5.622794 6.861670 8.465981 9.344877 2.665230 2.160919 3.928803 3.596554 2.801239 3.639542 1.781363 0.000000 3.198003 2.070067 1.036709 2.162469 2.794337 3.310851 2.396187 4.161913 4.526888 2.881345 3.180259 4.833901 2.005995 2.753726 3.750623 5.263455 5.846338 3.413309 3.377678 3.341073 2.977208 3.893872 2.829930 4.068491 3.658836 0.000000 6.280323 7.937173 5.324551 3.889080 3.432107 3.438733 7.695850 2.167778 2.166462 8.378623 9.061073 1.097414 6.273764 4.727781 4.721584 2.715669 2.712107 8.594575 8.840199 8.375016 8.110030 9.399967 7.767749 9.923156 9.491571 5.915674 0.000000 4.067716 3.604807 2.569890 2.737304 2.175605 4.131334 3.988367 3.397607 4.870008 3.282720 4.950482 4.555758 3.329718 1.104476 5.160325 3.960317 6.366866 3.335310 5.599053 4.433081 4.940726 4.290927 2.628062 5.740487 5.091400 2.463666 5.498856 0.000000 5.503212 5.264565 3.906553 3.449842 2.181766 4.658980 5.712739 2.701634 4.905472 4.933195 6.496896 4.095240 4.895099 1.101894 5.994181 2.576814 6.392626 4.606513 6.983883 6.205458 6.600335 5.941434 4.337308 7.379370 6.504169 3.845370 4.792009 1.784199 0.000000 5.249877 4.133680 3.130821 3.038254 2.191033 4.350167 4.858423 3.169954 4.912041 4.104097 5.139490 4.417659 4.314465 1.109796 5.478455 3.512874 6.409823 3.654329 5.456447 5.573406 5.608860 5.204253 3.875081 6.137448 5.084035 2.679171 5.277867 1.782931 1.776668 0.000000 2.982132 4.426770 2.600309 2.726433 4.115430 2.169703 3.672080 4.868904 3.405959 5.635765 5.088874 4.561397 2.758800 5.121766 1.105109 6.365023 3.974535 6.532029 4.508851 4.524133 3.395794 6.369456 5.478757 5.639714 5.967749 3.225163 5.507286 5.092657 6.119154 5.311124 0.000000 4.046552 6.149748 3.953155 3.443196 4.641398 2.178219 5.350412 4.895657 2.702537 7.261416 6.868875 4.087589 4.207431 5.968168 1.102452 6.379778 2.583876 8.101120 6.224840 6.098789 5.114318 8.031541 6.963729 7.425180 7.718360 4.708542 4.782905 6.138757 6.810616 6.286221 1.788587 0.000000 2.429520 5.307311 3.223208 3.047459 4.368702 2.171410 4.229580 4.920944 3.138583 6.256058 6.233173 4.399379 2.974843 5.512988 1.105997 6.422762 3.452580 7.315605 5.953876 4.749586 4.141543 6.905463 5.815274 6.638737 7.154969 4.159617 5.248951 5.383831 6.358013 6.024803 1.770659 1.794634 0.000000 6.996423 7.077509 5.232784 4.234842 2.890285 4.923816 7.476392 2.190382 4.539155 7.088039 8.139369 3.303953 6.463047 2.956083 6.402459 1.106408 5.787100 6.687955 8.219884 8.164777 8.159226 8.167853 6.617814 9.139407 8.161605 5.260912 3.529143 4.014955 2.491754 3.119614 6.702501 6.882824 7.022112 0.000000 6.542264 7.253407 5.287906 4.262870 2.929853 4.929973 7.422096 2.190104 4.504527 7.077624 8.524420 3.254948 6.269240 3.028935 6.430391 1.107536 5.731890 6.892249 8.816876 7.912405 8.218742 8.071687 6.365151 9.406132 8.648489 5.546126 3.447485 3.797394 2.298578 3.722821 6.900716 7.009481 6.791977 1.779282 0.000000 7.245691 8.143290 5.896814 4.624071 3.476611 4.871774 8.252865 2.171987 4.029722 8.243042 9.302083 2.616806 7.000660 4.096918 6.357659 1.103346 4.973174 8.085449 9.310813 8.889822 8.883266 9.297261 7.628535 10.245503 9.484069 6.209386 2.327014 5.038408 3.667573 4.564678 6.927251 6.671046 6.889167 1.784048 1.781461 0.000000 5.800085 7.839707 5.330878 4.267841 4.914630 2.938238 7.250090 4.491414 2.189461 8.795941 8.651109 3.241146 5.945406 6.411983 3.024866 5.712425 1.107594 9.384723 7.995657 8.024327 7.189418 9.699610 8.398819 9.358540 9.353629 6.040144 3.426645 6.907270 6.998266 6.761126 3.841138 2.294733 3.679739 6.287378 6.495741 5.624105 0.000000 6.292240 8.591525 5.914345 4.617338 4.861669 3.476012 8.022010 4.031549 2.172858 9.308775 9.606045 2.617310 6.564275 6.356784 4.081058 4.977025 1.103480 9.823318 9.167670 8.687331 8.173114 10.241471 8.737951 10.341402 10.244404 6.687429 2.327462 6.922956 6.685611 6.895497 5.056153 3.674182 4.498020 5.753719 5.645628 4.649785 1.783015 0.000000 5.057517 7.815420 5.239130 4.205786 4.909132 2.864611 6.992425 4.546102 2.185469 8.620208 8.817513 3.309419 5.551949 6.398406 2.914552 5.802901 1.105771 9.388219 8.411635 7.561669 7.038094 9.436899 8.047023 9.406270 9.596973 6.145690 3.541646 6.702030 6.917398 7.002821 3.991444 2.504693 3.026634 6.605052 6.327807 5.765050 1.777712 1.785842 0.000000 5.494313 2.787044 3.782238 4.594620 4.346494 5.971095 4.045294 5.605976 6.937596 2.187570 3.511852 6.758993 4.370188 3.148935 6.651589 6.037786 8.400046 1.104192 4.412326 4.531127 4.862074 3.109513 2.531375 4.361230 3.101554 2.929415 7.722767 2.684185 3.738259 2.618783 6.147512 7.605922 6.993143 5.661528 6.017687 7.122456 8.683630 9.071172 8.797989 0.000000 6.317052 2.885372 4.923868 6.006948 6.003604 7.297006 4.307128 7.316924 8.409454 2.211269 2.921206 8.391365 5.176521 4.908633 7.704273 7.817739 9.808271 1.104373 4.085817 4.625545 4.945564 2.557358 3.105629 3.510666 2.109266 4.014324 9.392243 4.332000 5.514381 4.358337 7.016352 8.655125 7.979671 7.418407 7.800845 8.897385 10.000393 10.570647 10.134571 1.788311 0.000000 6.128617 3.482931 4.983372 5.903915 5.662615 7.286984 4.604107 6.914342 8.286800 2.178047 4.136716 8.102072 5.173747 4.368490 7.897745 7.242650 9.749636 1.105374 5.422658 4.674889 5.516225 2.518763 2.474776 4.617905 3.636498 4.288631 9.057031 3.617343 4.717725 4.123834 7.417833 8.927632 8.038324 6.948459 6.984300 8.345109 10.132882 10.420075 10.024500 1.790949 1.780171 0.000000 5.366859 2.787311 3.764007 4.765895 5.456580 5.446624 3.567979 6.639101 6.649194 4.044522 2.185761 7.139085 4.197278 5.348690 5.305181 7.667016 7.685197 4.273469 1.104191 4.558230 3.335910 4.677730 4.742689 3.109072 2.504664 2.994176 8.147914 5.198631 6.381953 4.747544 4.314902 5.931415 5.884665 7.388075 8.147438 8.530341 7.465818 8.607651 8.044071 4.069540 4.060801 5.378658 0.000000 4.669195 2.835174 3.864137 5.023708 6.059495 5.441463 2.898528 7.272502 6.782795 4.290680 2.209204 7.558956 3.734146 6.176830 4.853111 8.502646 7.632000 5.065440 1.105095 3.768731 2.160945 4.666874 4.891898 2.578371 3.100666 3.456024 8.600736 5.832644 7.264134 5.849622 3.772358 5.470748 5.187638 8.431396 8.928970 9.338210 7.402553 8.664062 7.755810 5.112184 4.970176 6.120065 1.786438 0.000000 6.241983 3.475328 5.151577 6.318419 7.116561 6.918460 4.122709 8.351785 8.201533 4.649994 2.183215 8.811089 5.184905 6.943497 6.506354 9.409430 9.136036 5.018918 1.105585 4.864847 3.608065 4.890869 5.532610 2.507370 2.496084 4.459543 9.837554 6.623112 7.967937 6.380335 5.431770 7.095606 6.920522 9.147174 9.832775 10.291944 8.865562 10.120597 9.370467 5.167298 4.540741 6.064430 1.793546 1.782108 0.000000 0.5511954 0.2228168 0.1817309 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12457 LenP2D= 39176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.10D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.460143108560 -808.513803245598 -0.053660137038 -808.772126575740 -0.258323330142 -807.875485154314 0.896641421426 -808.848998882346 -0.973513728032 -808.935428214088 -0.086429331742 -808.937300710179 -0.001872496091 -808.937470644687 -0.000169934508 -808.937523826662 -0.000053181974 -808.937527633529 -0.000003806867 -808.937394640143 0.000132993386 -808.937399314702 -0.000004674559 -808.937398081530 0.000001233172 -808.937399444201 -0.000001362670 -808.937399485586 -0.000000041386 -808.937399485856 -0.000000000269 -808.937399485960 -0.000000000105 -808.937399485958 0.000000000003 -808.937399486 18 8.054282589242e+02 -4.888943044299e+03 1.770899023213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. 8.18752963e-01 -1.14276334e+00 -6.50354165e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024951948 0.062364710 0.018870882 0.014010720 0.010547014 -0.004888876 -0.003784756 -0.003984842 0.007183882 0.006583086 -0.000510615 -0.004201186 0.001014688 0.003416684 -0.002234435 0.000554279 0.000439090 -0.000271105 0.000237443 -0.007280956 -0.003247264 -0.006288953 -0.001334837 0.001420612 -0.003943101 0.001592765 0.000677469 -0.010356282 -0.001806186 -0.000195387 -0.005979732 -0.007480516 0.006908913 0.000208276 -0.000700725 0.000888453 0.021674773 -0.051657507 -0.022373250 0.009254649 -0.000094962 0.006781924 0.003658987 0.011241000 -0.005659058 -0.001797409 -0.005950726 0.006397121 -0.005340468 0.006695912 -0.004332504 -0.003525693 -0.001178985 0.004590177 0.001465377 -0.003337875 -0.001850557 -0.001336563 -0.000626475 0.003094553 -0.001265159 -0.001450794 0.005160497 0.002677866 0.000627850 -0.002892734 0.001956454 -0.004471409 -0.003654384 0.001186986 0.003674977 0.000100054 -0.002683340 0.003146596 -0.002948576 0.006115503 0.006022500 0.000695082 -0.004948219 -0.000512651 0.001231885 -0.007360318 -0.000939940 -0.005569460 -0.002572501 -0.002259714 0.001965335 0.003095254 -0.006956642 -0.001883540 0.004789723 -0.002408315 -0.001498881 -0.005196435 0.000031617 -0.001608414 -0.000099702 -0.001025532 -0.001865409 0.001928404 -0.005296672 0.000977491 0.002037243 -0.001128518 0.005479480 -0.003725302 0.001722240 -0.001054246 -0.001064970 0.001108803 -0.005296952 -0.002766207 -0.002487868 0.002828132 0.000217365 0.004486855 -0.001507403 0.006927004 0.002341567 0.001790918 0.005093853 -0.004447204 -0.001235287 0.001801058 0.001631545 0.007568879 -0.002598319 -0.002516773 0.003364929 -0.000524630 0.003286568 -0.004766744 0.005621014 -0.002531051 -0.002941015 0.062364710 0.008944567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.957062036551 -808.957085879412 -0.000023842861 -808.957085252520 0.000000626892 -808.957085979258 -0.000000726738 -808.957085992665 -0.000000013407 -808.957085996730 -0.000000004065 -808.957085997151 -0.000000000421 -808.957085997164 -0.000000000013 -808.957085997193 -0.000000000029 -808.957085997 9 8.047161237713e+02 -4.861957143128e+03 1.757762716766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.720939 -14.014231 -14.008424 -9.987733 -9.931414 -9.930671 -9.929810 -9.929280 -9.902349 -9.900584 -9.899380 -9.898546 -9.894618 -9.893252 -9.889055 -9.885672 -9.884696 -9.881048 -9.870240 -0.933033 -0.854111 -0.836035 -0.767037 -0.713834 -0.698685 -0.695317 -0.674188 -0.650267 -0.635398 -0.626223 -0.596497 -0.572522 -0.568155 -0.549656 -0.524921 -0.503354 -0.479322 -0.463158 -0.442360 -0.436884 -0.429850 -0.412697 -0.404851 -0.396335 -0.384230 -0.379975 -0.377072 -0.365548 -0.359420 -0.355605 -0.352473 -0.348663 -0.344076 -0.340755 -0.339190 -0.337016 -0.331965 -0.328378 -0.326342 -0.322380 -0.316400 -0.314195 -0.302369 -0.299939 -0.288368 -0.281375 -0.277683 -0.230356 -0.201149 -0.190199 -0.189563 -0.176249 -0.031074 -0.017250 0.000356 0.055026 0.071992 0.081873 0.087023 0.094311 0.097302 0.099684 0.103674 0.107334 0.110276 0.117014 0.117952 0.131360 0.133236 0.138269 0.144862 0.147293 0.152520 0.152798 0.155703 0.158954 0.160419 0.165406 0.169286 0.172287 0.177041 0.180354 0.186012 0.187551 0.193537 0.197956 0.199552 0.204988 0.207926 0.214848 0.226031 0.228103 0.233016 0.235856 0.245259 0.259159 0.264986 0.269350 0.280957 0.286768 0.290651 0.294325 0.295635 0.299248 0.303421 0.308517 0.310811 0.315549 0.330450 0.334143 0.337173 0.350237 0.353260 0.364001 0.368374 0.375789 0.388072 0.390342 0.400056 0.404987 0.405406 0.417915 0.427168 0.433216 0.437078 0.442621 0.453248 0.458602 0.462404 0.465731 0.469055 0.471415 0.480221 0.485978 0.498334 0.509666 0.516176 0.528047 0.543490 0.557316 0.585825 0.607570 0.617108 0.648141 0.653869 0.662944 0.678370 0.722681 0.735497 0.752644 0.755084 0.791305 0.801773 0.826761 0.842986 0.864531 0.871396 0.874992 0.886553 0.891682 0.903226 0.909983 0.937889 0.946572 0.958733 0.965037 0.994555 1.000963 1.008661 1.013696 1.034014 1.049904 1.054234 1.070387 1.077995 1.089068 1.094319 1.100465 1.117312 1.119105 1.120771 1.142171 1.150800 1.158659 1.163990 1.192068 1.196146 1.201771 1.211876 1.222273 1.242273 1.266420 1.277648 1.294675 1.321140 1.367582 1.389829 1.391964 1.404870 1.410304 1.502631 1.548824 1.738821 22.332642 22.451550 22.500933 22.552010 22.587359 22.615437 22.622304 22.632297 22.633842 22.644680 22.650880 22.663882 22.669742 22.724598 22.742351 22.854618 31.524388 31.547679 41.586958 29.117349 22.044287 22.049884 15.957416 15.959072 15.959115 15.955195 15.956128 15.954695 15.955286 15.954764 15.955252 15.956829 15.957026 15.955543 15.955898 15.953730 15.955849 15.955279 2.445743 1.860245 1.953572 1.544912 1.464121 1.394890 1.516242 1.530723 1.413159 1.402699 1.476163 1.545817 1.384914 1.519634 1.548752 1.418461 1.476675 1.575820 1.288715 1.235162 1.139222 1.171672 1.103762 1.152743 1.030372 1.348992 1.102459 1.178238 0.959174 1.104548 1.135835 1.068644 1.350178 1.180473 1.203217 1.285632 1.207443 1.591561 1.150363 1.197319 1.433655 1.251022 1.238099 1.337308 1.280508 1.437616 1.392363 1.296758 1.695115 2.041300 1.549208 1.302151 1.936097 1.700718 1.458450 1.891525 1.106862 1.178005 1.080948 1.052548 1.115268 1.686705 1.501834 1.102289 1.154331 1.146044 1.158050 1.282707 1.186803 1.107800 1.205666 0.941278 1.116526 1.215943 0.989036 1.264495 1.198840 1.056715 1.049141 1.068830 1.171967 1.042051 1.080964 1.239084 1.256242 1.345614 1.175132 1.324749 1.293197 1.364183 1.294802 1.376015 1.299869 1.453758 1.438349 1.471956 1.025329 1.447021 1.365396 1.485916 1.465645 1.641241 1.496426 1.555476 1.746661 1.730824 1.423378 1.644873 1.730038 1.650851 1.546849 1.447653 2.241681 2.060833 2.036866 2.042146 2.046073 2.311340 1.934640 2.333380 2.313471 1.809041 2.031320 1.921659 2.123840 2.130751 2.017432 2.352033 2.223928 2.022742 1.921931 1.754732 1.726710 2.013621 1.668965 2.128251 2.366748 1.868371 2.459928 2.282261 1.818726 2.007703 1.795541 3.230628 2.410661 2.602865 2.838406 2.246178 2.324769 2.236123 2.262414 2.312047 2.246401 2.356714 2.524667 2.601628 2.755699 2.969824 2.772598 3.000629 2.678963 3.105104 3.003707 2.815377 2.779528 2.930386 2.897118 2.968431 2.795525 2.728683 3.052695 2.802542 2.590601 2.612091 2.676626 2.626579 2.724923 2.685875 2.644679 2.634483 2.716452 2.746361 2.761247 2.658990 2.651144 2.663872 2.724692 2.707651 2.740859 2.820186 2.828287 2.882714 2.870246 2.801998 2.868866 2.669559 2.740102 2.724871 2.736870 2.943578 2.819466 4.051367 3.909392 5.179213 57.412820 57.407497 57.401055 57.410656 57.417145 57.386064 57.410280 57.389408 57.388258 57.385700 57.401916 57.389906 57.393039 57.395843 57.394164 57.389226 80.072959 80.071553 105.843695 8.047161237713D+02 PT9737.300S 2017-11-22T18:04:19.000+01:00 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 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.206547 -0.144665 -0.468541 0.210938 0.141184 0.170666 -0.482558 0.432096 0.415144 -0.334723 -0.320510 -0.770140 0.144731 -0.868939 -0.869824 -0.860639 -0.865854 -0.677302 -0.691690 0.230759 0.221079 0.206395 0.234910 0.196032 0.207989 0.327353 0.241213 0.239223 0.244260 0.238979 0.224541 0.235305 0.293371 0.227136 0.228594 0.237345 0.227707 0.233026 0.236280 0.229601 0.211683 0.213621 0.223407 0.216069 0.221297 0.00000 -9.93067 -9.92981 -9.92928 -9.90235 -9.90058 -9.89938 -9.89855 -9.89462 -9.89325 -9.88906 -9.88567 -9.88470 -9.88105 -9.87024 -0.93303 -0.85411 -0.83603 -0.76704 -0.71383 -0.69868 -0.69532 -0.67419 -0.65027 -0.63540 -0.62622 -0.59650 -0.57252 -0.56815 -0.54966 -0.52492 -0.50335 -0.47932 -0.46316 -0.44236 -0.43688 -0.42985 -0.41270 -0.40485 -0.39633 -0.38423 -0.37998 -0.37707 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13251 0.85919 0.97162 0.86193 1.27599 1.06990 1.03516 0.40113 0.25184 0.38628 1.15943 0.83089 0.82696 0.77130 1.09204 1.00372 0.90433 0.32871 0.19046 0.05815 1.15914 0.83109 0.81907 0.76075 0.97485 0.99796 1.14698 0.14582 0.14314 0.49777 1.17435 0.81385 0.75390 0.37854 0.80028 0.87387 0.90288 -0.04327 0.13234 0.01625 1.17436 0.81387 0.74792 0.44255 0.90765 0.83139 0.84975 -0.06172 0.14085 0.00331 1.17438 0.81382 0.75244 0.43287 0.91129 0.81458 0.85508 -0.05641 0.14729 -0.01082 1.17431 0.81410 0.72964 0.67926 0.88133 0.82298 0.94380 0.13135 0.07681 0.22532 1.17439 0.81394 0.75290 0.40598 0.91136 0.81561 0.85558 -0.25741 0.09975 0.02974 1.17439 0.81393 0.75380 0.40510 0.90401 0.81535 0.86062 -0.25053 0.10594 0.02067 1.17436 0.81424 0.73339 0.61927 0.93332 0.90151 0.78374 0.18833 0.11953 0.05723 1.17435 0.81426 0.73369 0.61772 0.84481 0.91968 0.85775 0.12881 0.16373 0.05812 1.17438 0.81395 0.74948 0.56189 0.92515 0.82528 0.86876 0.25836 0.27428 0.27151 1.17456 0.81408 0.79078 0.26509 0.89804 0.84423 0.73274 0.08623 0.08343 0.16744 1.17418 0.81425 0.71861 0.74885 0.91341 0.91497 0.90473 0.22060 0.22740 0.21683 1.17417 0.81426 0.72043 0.73997 0.92621 0.92566 0.88681 0.21319 0.23993 0.19132 1.17419 0.81429 0.72226 0.73324 0.92195 0.90700 0.90039 0.26774 0.20535 0.20304 1.17419 0.81429 0.72231 0.73514 0.90140 0.91920 0.90954 0.22927 0.22453 0.22063 1.17424 0.81433 0.72495 0.69184 0.92658 0.87193 0.91129 0.22480 0.13775 0.21264 1.17425 0.81435 0.72623 0.68279 0.91516 0.91678 0.87502 0.20502 0.21979 0.14241 0.50868 0.25211 0.51090 0.25210 0.51238 0.28598 0.51628 0.25927 0.51298 0.29118 0.51774 0.27503 0.47307 0.17460 0.51821 0.25078 0.50985 0.24962 0.51277 0.24370 0.50822 0.26467 0.50992 0.27173 0.51403 0.26099 0.50212 0.21517 0.50945 0.26397 0.50873 0.26268 0.51287 0.25368 0.50874 0.26493 0.51306 0.25723 0.50881 0.25504 0.51073 0.25753 0.51246 0.27551 0.50876 0.27125 0.50916 0.26738 0.51214 0.27246 0.50900 0.27543 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 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245547 -0.165981 -0.476568 0.197006 0.150065 0.165485 -0.478887 0.398164 0.396713 -0.324912 -0.312920 -0.723022 0.143374 -0.853828 -0.831958 -0.849452 -0.850506 -0.690343 -0.671806 0.239209 0.236995 0.201640 0.224452 0.195836 0.207234 0.352333 0.231013 0.240529 0.243527 0.227111 0.218355 0.224981 0.282718 0.226579 0.228594 0.233452 0.226328 0.229703 0.236147 0.231738 0.212026 0.219988 0.223459 0.215402 0.215574 0.00000 1.04782431e+00 -1.42907480e+00 4.65508345e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6633 -3.6323 0.1183 4.5057 -98.3550 -129.0277 -110.7872 -1.4764 -0.1542 -3.7855 14.3683 -16.3044 1.9361 -1.4764 -0.1542 -3.7855 -16.7349 -122.5585 33.9574 -15.7635 -23.9329 4.2665 -9.6341 -24.2000 10.6430 11.4667 -5494.1593 -1370.4329 -1642.5762 105.9323 9.5094 75.9762 367.7620 30.4629 353.4029 -1170.9331 -1202.4217 -481.6020 95.0145 12.1849 36.8419 0 -808.957086 3.815E-9 1.651E-5 10.6824828,-12.1219211,1.4394382,-1.0976955,-0.1146188,-2.8144133 C01 [X(C16H26N2O1)] 1.0478243 -1.4290748 0.0465508 @ 0.000014294 0.000038537 0.000007666 -0.000040106 0.000006065 -0.000045963 -0.000042599 0.000000844 -0.000038287 0.000007498 0.000039711 -0.000007919 -0.000031929 -0.000031709 0.000010239 0.000027826 0.000008865 -0.000001103 0.000013024 0.000019147 -0.000026699 0.000019361 0.000004921 -0.000003317 -0.000020680 -0.000013969 0.000000837 0.000016412 0.000016925 0.000096126 0.000021071 -0.000022840 -0.000006726 -0.000000487 0.000017994 -0.000009187 -0.000007070 -0.000044131 0.000032593 -0.000008361 0.000007620 0.000005875 -0.000013719 -0.000001699 -0.000012410 -0.000001850 0.000002052 0.000002665 0.000000908 -0.000009386 -0.000002208 0.000026135 -0.000018658 -0.000001498 0.000002980 0.000006125 0.000010452 -0.000010029 -0.000005830 -0.000001862 0.000014030 -0.000002849 0.000001444 -0.000005935 -0.000011355 -0.000021398 0.000007260 -0.000000774 -0.000010008 -0.000000147 0.000004656 0.000004787 -0.000015974 0.000001509 0.000004611 0.000039311 -0.000002799 0.000017198 -0.000001531 0.000000232 0.000000385 -0.000002364 -0.000000661 0.000006447 -0.000002868 -0.000000983 -0.000002203 0.000006078 0.000002205 -0.000002998 0.000007185 -0.000005157 -0.000005391 0.000004192 -0.000002966 -0.000002713 -0.000002305 -0.000010472 -0.000006429 -0.000001836 0.000003410 0.000000791 -0.000002060 0.000005691 0.000000443 -0.000002606 0.000001351 -0.000002276 0.000003230 0.000004273 -0.000002612 -0.000000044 -0.000003158 -0.000005807 -0.000000203 0.000003112 -0.000001896 -0.000008384 0.000004917 -0.000001956 0.000008321 0.000013233 0.000013089 -0.000018597 -0.000005489 0.000004457 -0.000001664 -0.000005615 0.000001357 0.000004184 -0.000007133 -0.000003482 0.000000051 -0.000005760 0.000004885 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,7,8,9,5,6,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1NNC3C3C3CC3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s2;s2;s8s9;s1s3s7;s5;s6;s8;s9;s10;s11;s7;s7;s10;s10;s11;s11;s3;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000216318 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,7,8,9,5,6,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1NNC3C3C3CC3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s2;s2;s8s9;s1s3s7;s5;s6;s8;s9;s10;s11;s7;s7;s10;s10;s11;s11;s3;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14419.inp" -scrdir="/scratch/" chk=000216318-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 000216318 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000227 0.000050 0.095844 0.025773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.5212196009 242 560 242 72 72 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 45 45 45 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,7,8,9,5,6,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1NNC3C3C3CC3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s2;s2;s8s9;s1s3s7;s5;s6;s8;s9;s10;s11;s7;s7;s10;s10;s11;s11;s3;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695549 0.000000 2.365797 2.702525 0.000000 3.008018 4.096064 1.435749 0.000000 4.128349 4.726618 2.451250 1.427539 0.000000 3.261379 5.126615 2.477856 1.425865 2.498566 0.000000 2.458077 1.488033 2.435140 3.832674 4.783605 4.584132 0.000000 5.163105 6.138293 3.750581 2.452587 1.421721 2.873643 6.134007 0.000000 4.486846 6.451545 3.765772 2.446290 2.861747 1.425065 5.977290 2.480815 0.000000 4.290929 1.495722 3.467991 4.713008 4.999043 5.931047 2.456743 6.404312 7.148249 0.000000 4.885100 1.493143 3.910948 5.269918 5.946326 6.169770 2.490975 7.322638 7.511999 2.498934 0.000000 5.275248 6.847307 4.227156 2.791689 2.441845 2.449987 6.603217 1.415073 1.413693 7.320797 7.980631 0.000000 1.266664 2.536308 1.383342 2.526701 3.614888 3.185027 1.548106 4.857585 4.539998 3.297608 3.768343 5.196503 0.000000 4.660455 4.298829 2.856039 2.552608 1.520092 3.879718 4.729480 2.563807 4.381445 4.182743 5.525138 3.848523 3.928314 0.000000 3.009463 5.169214 2.922170 2.559252 3.883248 1.515629 4.342843 4.388049 2.558447 6.215894 6.011402 3.846450 3.122801 5.108380 0.000000 6.489670 7.136997 5.021316 3.864841 2.570220 4.393955 7.320021 1.521002 3.857739 7.172511 8.314835 2.536907 6.143125 3.008728 5.908068 0.000000 5.365714 7.680656 5.044453 3.856393 4.381406 2.567075 7.050538 3.856665 1.520311 8.487243 8.653195 2.534122 5.625359 5.901253 2.992393 5.065114 0.000000 5.555208 2.542993 4.219082 5.243087 5.170210 6.586263 3.826709 6.492310 7.662268 1.539190 3.138865 7.596102 4.475541 4.026798 7.101376 6.990789 9.093190 0.000000 5.208516 2.526872 4.048893 5.242459 6.066039 5.889510 3.146703 7.325975 7.195960 3.843003 1.539787 7.794969 4.112306 5.936923 5.551016 8.418492 8.186711 4.346200 0.000000 2.621273 2.177290 3.282593 4.599807 5.475744 5.336695 1.110748 6.810809 6.691698 2.572568 3.090571 7.298854 2.155853 5.324870 5.076262 7.944380 7.735128 4.099797 4.003239 0.000000 2.859413 2.131656 2.989986 4.315035 5.438608 4.803576 1.105622 6.726869 6.228414 3.364419 2.517786 7.029093 2.144043 5.564502 4.233116 8.007397 7.137039 4.653160 2.731259 1.777629 0.000000 4.785769 2.161163 4.397297 5.695480 6.053330 6.842013 2.843048 7.455437 8.100557 1.117817 2.739316 8.337814 3.950762 5.247804 6.983522 8.226421 9.389782 2.187362 4.242368 2.574966 3.624564 0.000000 3.711465 2.103057 3.139590 4.237161 4.448969 5.469808 2.522096 5.813746 6.614286 1.106492 3.416612 6.732140 2.901782 3.666394 5.878133 6.568674 7.966330 2.165933 4.619885 2.484946 3.597697 1.781769 0.000000 5.144587 2.161362 4.651963 6.065779 6.829905 6.888209 2.709285 8.222371 8.275971 2.911643 1.117414 8.831231 4.199094 6.427460 6.568214 9.254209 9.351619 3.768964 2.189973 2.964322 2.568732 2.718047 3.805371 0.000000 5.764682 2.109483 4.540346 5.819124 6.272793 6.848797 3.410236 7.635201 8.121581 2.580351 1.104115 8.434072 4.595317 5.622795 6.861670 8.465982 9.344877 2.665230 2.160919 3.928802 3.596553 2.801239 3.639541 1.781363 0.000000 3.198004 2.070068 1.036709 2.162469 2.794337 3.310850 2.396187 4.161913 4.526889 2.881345 3.180259 4.833900 2.005995 2.753726 3.750623 5.263455 5.846337 3.413309 3.377677 3.341074 2.977209 3.893873 2.829931 4.068492 3.658837 0.000000 6.280323 7.937174 5.324552 3.889080 3.432108 3.438734 7.695851 2.167778 2.166462 8.378623 9.061072 1.097414 6.273764 4.727781 4.721585 2.715669 2.712107 8.594575 8.840199 8.375017 8.110031 9.399968 7.767749 9.923157 9.491571 5.915674 0.000000 4.067717 3.604807 2.569890 2.737303 2.175605 4.131333 3.988367 3.397607 4.870008 3.282720 4.950481 4.555757 3.329718 1.104476 5.160325 3.960317 6.366866 3.335310 5.599053 4.433081 4.940726 4.290927 2.628062 5.740487 5.091400 2.463665 5.498856 0.000000 5.503212 5.264565 3.906553 3.449841 2.181766 4.658979 5.712739 2.701634 4.905473 4.933195 6.496895 4.095240 4.895098 1.101894 5.994181 2.576814 6.392625 4.606513 6.983883 6.205458 6.600335 5.941434 4.337308 7.379371 6.504169 3.845370 4.792009 1.784198 0.000000 5.249878 4.133681 3.130822 3.038254 2.191033 4.350167 4.858424 3.169955 4.912042 4.104097 5.139490 4.417659 4.314465 1.109795 5.478455 3.512874 6.409823 3.654329 5.456447 5.573407 5.608861 5.204254 3.875082 6.137448 5.084036 2.679172 5.277867 1.782931 1.776668 0.000000 2.982132 4.426770 2.600309 2.726433 4.115430 2.169703 3.672080 4.868905 3.405960 5.635766 5.088873 4.561397 2.758800 5.121767 1.105109 6.365024 3.974535 6.532029 4.508851 4.524133 3.395794 6.369456 5.478757 5.639714 5.967749 3.225163 5.507286 5.092657 6.119154 5.311125 0.000000 4.046552 6.149748 3.953154 3.443196 4.641397 2.178219 5.350412 4.895657 2.702536 7.261416 6.868874 4.087588 4.207430 5.968168 1.102452 6.379778 2.583876 8.101119 6.224839 6.098789 5.114318 8.031541 6.963728 7.425181 7.718360 4.708541 4.782905 6.138757 6.810616 6.286221 1.788587 0.000000 2.429519 5.307311 3.223207 3.047459 4.368701 2.171410 4.229581 4.920943 3.138582 6.256058 6.233173 4.399378 2.974843 5.512987 1.105997 6.422762 3.452580 7.315604 5.953876 4.749586 4.141543 6.905463 5.815273 6.638737 7.154969 4.159617 5.248951 5.383831 6.358012 6.024803 1.770659 1.794634 0.000000 6.996422 7.077509 5.232784 4.234842 2.890285 4.923816 7.476392 2.190382 4.539156 7.088038 8.139368 3.303952 6.463047 2.956082 6.402459 1.106408 5.787099 6.687955 8.219884 8.164776 8.159226 8.167853 6.617814 9.139407 8.161605 5.260912 3.529143 4.014954 2.491754 3.119613 6.702502 6.882823 7.022111 0.000000 6.542264 7.253408 5.287907 4.262870 2.929854 4.929973 7.422097 2.190105 4.504528 7.077624 8.524419 3.254948 6.269239 3.028935 6.430392 1.107535 5.731890 6.892248 8.816876 7.912405 8.218742 8.071688 6.365151 9.406133 8.648490 5.546126 3.447486 3.797394 2.298578 3.722821 6.900717 7.009481 6.791977 1.779282 0.000000 7.245691 8.143291 5.896814 4.624071 3.476611 4.871774 8.252865 2.171987 4.029723 8.243042 9.302083 2.616807 7.000659 4.096918 6.357660 1.103346 4.973174 8.085449 9.310813 8.889822 8.883267 9.297261 7.628535 10.245504 9.484070 6.209386 2.327015 5.038408 3.667573 4.564678 6.927252 6.671046 6.889167 1.784047 1.781461 0.000000 5.800084 7.839708 5.330879 4.267842 4.914629 2.938239 7.250090 4.491414 2.189460 8.795942 8.651108 3.241146 5.945406 6.411984 3.024866 5.712425 1.107594 9.384723 7.995658 8.024327 7.189419 9.699610 8.398819 9.358540 9.353630 6.040143 3.426645 6.907270 6.998266 6.761126 3.841138 2.294733 3.679739 6.287378 6.495741 5.624106 0.000000 6.292240 8.591526 5.914346 4.617339 4.861669 3.476013 8.022011 4.031549 2.172858 9.308775 9.606045 2.617310 6.564275 6.356785 4.081058 4.977025 1.103480 9.823318 9.167670 8.687331 8.173115 10.241471 8.737952 10.341402 10.244405 6.687429 2.327461 6.922956 6.685611 6.895498 5.056154 3.674183 4.498020 5.753718 5.645629 4.649785 1.783016 0.000000 5.057516 7.815420 5.239129 4.205786 4.909132 2.864612 6.992425 4.546102 2.185469 8.620208 8.817512 3.309419 5.551948 6.398406 2.914552 5.802901 1.105771 9.388218 8.411635 7.561669 7.038094 9.436899 8.047023 9.406270 9.596973 6.145689 3.541647 6.702030 6.917398 7.002821 3.991444 2.504693 3.026634 6.605052 6.327808 5.765051 1.777712 1.785843 0.000000 5.494313 2.787043 3.782237 4.594619 4.346494 5.971094 4.045293 5.605976 6.937596 2.187569 3.511851 6.758992 4.370187 3.148935 6.651588 6.037786 8.400045 1.104192 4.412325 4.531127 4.862074 3.109513 2.531375 4.361230 3.101554 2.929415 7.722767 2.684185 3.738259 2.618783 6.147512 7.605921 6.993142 5.661528 6.017687 7.122456 8.683629 9.071172 8.797989 0.000000 6.317053 2.885371 4.923868 6.006948 6.003604 7.297005 4.307128 7.316924 8.409454 2.211269 2.921206 8.391365 5.176521 4.908633 7.704273 7.817739 9.808270 1.104373 4.085817 4.625545 4.945564 2.557358 3.105630 3.510667 2.109266 4.014325 9.392243 4.332000 5.514381 4.358337 7.016352 8.655125 7.979671 7.418407 7.800845 8.897385 10.000393 10.570648 10.134571 1.788311 0.000000 6.128617 3.482931 4.983372 5.903914 5.662614 7.286983 4.604107 6.914342 8.286801 2.178047 4.136716 8.102071 5.173747 4.368490 7.897745 7.242649 9.749636 1.105374 5.422657 4.674888 5.516225 2.518764 2.474776 4.617906 3.636498 4.288631 9.057031 3.617343 4.717724 4.123834 7.417833 8.927632 8.038323 6.948458 6.984299 8.345109 10.132882 10.420075 10.024499 1.790949 1.780172 0.000000 5.366860 2.787310 3.764007 4.765895 5.456579 5.446624 3.567979 6.639101 6.649195 4.044522 2.185761 7.139085 4.197279 5.348689 5.305182 7.667016 7.685197 4.273468 1.104192 4.558231 3.335911 4.677730 4.742689 3.109072 2.504664 2.994176 8.147915 5.198630 6.381952 4.747544 4.314903 5.931415 5.884665 7.388075 8.147437 8.530341 7.465819 8.607652 8.044071 4.069539 4.060801 5.378658 0.000000 4.669195 2.835174 3.864136 5.023708 6.059495 5.441463 2.898528 7.272502 6.782795 4.290681 2.209204 7.558955 3.734146 6.176830 4.853111 8.502646 7.632000 5.065440 1.105096 3.768731 2.160944 4.666874 4.891898 2.578372 3.100666 3.456024 8.600736 5.832644 7.264134 5.849623 3.772357 5.470748 5.187638 8.431396 8.928970 9.338210 7.402553 8.664062 7.755809 5.112184 4.970176 6.120065 1.786439 0.000000 6.241984 3.475328 5.151577 6.318419 7.116561 6.918460 4.122709 8.351786 8.201534 4.649994 2.183215 8.811088 5.184906 6.943497 6.506354 9.409431 9.136036 5.018918 1.105585 4.864847 3.608066 4.890869 5.532610 2.507370 2.496084 4.459544 9.837555 6.623112 7.967938 6.380336 5.431770 7.095606 6.920522 9.147174 9.832775 10.291944 8.865563 10.120597 9.370467 5.167298 4.540741 6.064431 1.793546 1.782109 0.000000 C16H26N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,14,15,10,11,12,7,8,9,5,6,13,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:45O1NNC3C3C3CC3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s5;s6;s2;s2;s8s9;s1s3s7;s5;s6;s8;s9;s10;s11;s7;s7;s10;s10;s11;s11;s3;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5511954 0.2228168 0.1817309 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= 13861 NPrTT= 69112 LenC2= 12457 LenP2D= 39176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.10D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.494088793835 -808.499302857990 -0.005214064156 -808.761496915522 -0.262194057531 -808.009488520080 0.752008395442 -808.895111345981 -0.885622825901 -808.953222663836 -0.058111317855 -808.956754369627 -0.003531705791 -808.956951991633 -0.000197622006 -808.956999347096 -0.000047355463 -808.957004037462 -0.000004690366 -808.956981431903 0.000022605559 -808.956985152256 -0.000003720353 -808.956983977719 0.000001174536 -808.956985283750 -0.000001306031 -808.956985328530 -0.000000044779 -808.956985329027 -0.000000000497 -808.956985329092 -0.000000000065 -808.956985329121 -0.000000000029 -808.956985329 18 8.047167166172e+02 -4.861958165317e+03 1.757763243770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 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= 800000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 136 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.25D+02 7.78D+00. AX will form 136 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.88D+01 1.71D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.75D-01 3.88D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.08D-05 5.09D-04. 63 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.46D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.19D-13 3.88D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.84D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 609 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.798 -0.840 210.451 -7.297 3.061 137.631 378.172 -2.999 369.483 -14.751 24.500 245.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6476.300S 2017-11-22T18:32:21.000+01:00 -18.72094 -14.01424 -14.00840 -9.98773 -9.93141 -9.93067 -9.92979 -9.92927 -9.90233 -9.90057 -9.89937 -9.89854 -9.89461 -9.89325 -9.88905 -9.88567 -9.88469 -9.88104 -9.87024 -0.93303 -0.85411 -0.83603 -0.76703 -0.71383 -0.69868 -0.69531 -0.67418 -0.65026 -0.63539 -0.62622 -0.59650 -0.57252 -0.56815 -0.54965 -0.52492 -0.50335 -0.47932 -0.46315 -0.44235 -0.43688 -0.42984 -0.41269 -0.40484 -0.39633 -0.38423 -0.37997 -0.37707 -0.36555 -0.35942 -0.35560 -0.35247 -0.34866 -0.34408 -0.34075 -0.33919 -0.33701 -0.33196 -0.32838 -0.32634 -0.32238 -0.31640 -0.31419 -0.30237 -0.29994 -0.28836 -0.28137 -0.27767 -0.23035 -0.20115 -0.19020 -0.18956 -0.17625 -0.03107 -0.01724 0.00036 0.05504 0.07198 0.08188 0.08702 0.09432 0.09731 0.09969 0.10370 0.10734 0.11028 0.11702 0.11796 0.13136 0.13324 0.13827 0.14487 0.14730 0.15253 0.15281 0.15571 0.15895 0.16042 0.16542 0.16929 0.17229 0.17704 0.18036 0.18602 0.18755 0.19354 0.19796 0.19955 0.20499 0.20793 0.21486 0.22602 0.22812 0.23300 0.23587 0.24526 0.25918 0.26498 0.26936 0.28097 0.28679 0.29066 0.29433 0.29565 0.29928 0.30342 0.30850 0.31082 0.31555 0.33048 0.33415 0.33726 0.35024 0.35327 0.36401 0.36837 0.37580 0.38808 0.39036 0.40008 0.40499 0.40545 0.41801 0.42720 0.43322 0.43710 0.44264 0.45327 0.45863 0.46241 0.46573 0.46904 0.47146 0.48024 0.48602 0.49836 0.50968 0.51621 0.52807 0.54352 0.55736 0.58585 0.60755 0.61711 0.64816 0.65388 0.66297 0.67839 0.72270 0.73551 0.75273 0.75513 0.79132 0.80175 0.82677 0.84299 0.86454 0.87140 0.87500 0.88655 0.89170 0.90323 0.90999 0.93790 0.94659 0.95874 0.96504 0.99455 1.00097 1.00867 1.01370 1.03403 1.04991 1.05423 1.07039 1.07800 1.08909 1.09432 1.10046 1.11731 1.11911 1.12078 1.14218 1.15080 1.15869 1.16400 1.19207 1.19615 1.20178 1.21188 1.22229 1.24227 1.26645 1.27767 1.29468 1.32113 1.36759 1.38985 1.39198 1.40487 1.41029 1.50261 1.54884 1.73881 22.33266 22.45156 22.50094 22.55201 22.58737 22.61544 22.62232 22.63230 22.63385 22.64469 22.65089 22.66389 22.66975 22.72461 22.74237 22.85463 31.52440 31.54768 41.58696 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 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245544 -0.165767 -0.476663 0.197137 0.150415 0.165394 -0.478959 0.398117 0.396717 -0.324902 -0.312968 -0.723085 0.143426 -0.853821 -0.832048 -0.849387 -0.850523 -0.690334 -0.671860 0.239199 0.236976 0.201623 0.224437 0.195823 0.207226 0.352287 0.231014 0.240505 0.243495 0.227066 0.218346 0.225003 0.282728 0.226545 0.228577 0.233438 0.226310 0.229699 0.236151 0.231719 0.212024 0.219982 0.223465 0.215423 0.215591 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 N N C C C C C C C C C C C C C C C C -0.245544 -0.165767 -0.124377 0.197137 0.150415 0.165394 -0.002784 0.398117 0.396717 0.101158 0.090081 -0.492071 0.143426 -0.142755 -0.105970 -0.160827 -0.158363 -0.026608 -0.017381 0.00000 1.12088619e+00 8.50705703e-01 1.07849684e+00 2.41798166e+02 -8.39514703e-01 2.10450695e+02 -7.29742146e+00 3.06092489e+00 1.37630674e+02 -13.2223 -10.3843 0.0005 0.0007 0.0008 3.5962 12.7659 27.9541 55.1411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3309 27.7741 55.1013 59.9901 80.2970 91.1911 100.2058 104.9162 116.0993 123.0075 154.6796 166.6723 172.6994 183.9743 199.7436 205.9889 222.1167 261.2324 284.4860 294.9200 309.7546 321.9739 331.1459 345.3934 351.9566 355.1328 397.8099 437.9069 447.7901 475.1062 508.4827 535.2926 549.1413 557.9764 585.1570 605.4605 671.0563 713.5743 760.1699 765.9414 796.2964 803.3873 814.5594 832.4584 875.8377 898.2205 909.3121 943.9694 986.3228 994.1808 995.0841 1017.5895 1023.3731 1029.0805 1047.4053 1052.7010 1058.3381 1065.2029 1075.1242 1083.5971 1088.3041 1099.0414 1115.4573 1157.7194 1193.6540 1201.2968 1234.3907 1248.7869 1250.1668 1278.9504 1290.2521 1319.6845 1329.4440 1360.7216 1362.2961 1373.1165 1390.8677 1392.7829 1394.0989 1394.7660 1400.2875 1402.2886 1404.9375 1445.3699 1449.0138 1455.4677 1462.3387 1466.6963 1468.5837 1470.4801 1473.0357 1475.0460 1477.3879 1478.9368 1482.3913 1485.6022 1486.4441 1491.5658 1494.7588 1503.9051 1584.7408 1615.9309 1632.5397 2880.8020 2888.6578 2958.7150 2959.2264 2968.3434 2969.5852 2980.3774 2984.7258 2989.6106 3023.1100 3042.3620 3044.2459 3045.9122 3046.0922 3046.5129 3059.5160 3078.5332 3078.9356 3079.0448 3082.9297 3089.5403 3090.4748 3091.2959 3094.6694 3114.2487 3304.8882 3.2773 3.3320 3.6929 3.3579 2.1505 3.2784 1.8281 1.5346 1.8737 2.6883 1.6841 1.1041 1.0715 1.4517 1.5897 2.8792 1.5697 2.0006 2.3830 2.0560 3.3500 2.4490 2.8968 2.9934 2.6442 3.1696 3.4346 4.8778 2.6572 4.6187 3.7429 4.0281 3.7822 3.0098 3.3203 3.5871 3.9198 3.7178 2.7409 3.2967 1.1584 1.3033 1.3543 2.1725 1.3243 2.0007 3.0524 2.5440 1.8956 1.5745 1.8371 1.5212 1.4208 1.5043 2.1614 1.6352 1.7239 2.5521 1.9781 2.6336 2.0635 2.5874 2.0271 1.7423 2.5163 2.3715 4.3748 1.3702 1.3525 1.2055 1.1743 5.0117 1.4110 4.6584 1.4307 1.3567 1.2508 1.2296 1.2338 1.2507 1.2309 1.8155 1.7430 1.3865 1.1472 1.2455 1.1396 1.1291 1.0867 1.0532 1.1448 1.0860 1.1628 1.1511 1.0821 1.0716 1.0877 1.1039 1.0831 2.0025 5.8196 6.5922 8.0991 1.0715 1.0713 1.0461 1.0647 1.0380 1.0382 1.0370 1.0360 1.0359 1.0892 1.0959 1.0926 1.0888 1.0959 1.0908 1.0968 1.0989 1.0983 1.0983 1.0980 1.0984 1.1004 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