Gaussian 09 GINC-KIMIK2025 CBGUSER 000271888 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31396.inp" -scrdir="/scratch/" chk=000271888.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271888 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 16 14 14 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 7 14 32 14 33 34 5 7 8 11 6 12 13 9 10 15 9 16 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2215 1.4837 1.4127 1.0215 1.4225 1.008 1.015 1.5849 1.5802 1.5598 1.509 1.5756 1.531 1.531 1.5513 1.5539 1.0943 1.5587 1.121 1.551 1.0977 1.1013 1.1005 1.1002 1.1004 1.099 1.0978 1.0954 1.0985 1.0945 1.0955 1.0965 1.0961 1.0955 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 14 33 5 5 5 7 7 8 4 4 4 6 6 12 5 5 5 9 9 10 2 2 2 4 4 9 4 4 4 10 10 17 6 6 6 7 7 19 6 6 6 8 8 21 4 4 4 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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 13 13 13 14 14 14 14 32 32 33 34 34 7 8 11 8 11 11 6 12 13 12 13 13 9 10 15 10 15 15 4 9 16 9 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 3 3 117.892 114.4569 118.677 119.9842 114.9008 112.9934 100.5658 101.7287 117.0977 108.1968 113.422 114.3216 92.5348 114.6991 114.4285 113.8986 113.7578 107.2693 102.7976 102.5892 115.1675 106.8899 113.9955 114.1106 114.9386 110.4999 107.6795 103.3377 109.4422 110.937 103.7745 112.6003 110.7043 112.5133 111.6279 105.7696 103.3934 111.8181 112.1165 111.016 112.8223 105.8379 103.4408 111.2945 111.8979 111.7211 112.1627 106.4496 111.661 111.8329 111.584 107.7111 106.3782 107.3886 113.7114 110.9212 110.8442 106.909 106.5974 107.5457 110.8485 110.9003 113.3036 107.6044 106.8414 107.0646 123.8708 120.5753 115.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 14 32 32 32 7 7 32 32 33 33 34 34 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 2 2 2 4 4 4 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 9 16 4 9 16 1 3 1 3 1 2 1 2 6 12 13 6 12 13 6 12 13 2 9 16 2 9 16 2 9 16 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 9 10 15 9 10 15 9 10 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 6 19 20 6 19 20 6 19 20 6 21 22 6 21 22 6 21 22 91.7013 -151.8454 -30.5409 -55.1441 61.3093 -177.3862 14.975 -165.9052 160.4037 -20.4765 152.9966 -26.1545 13.086 -166.0652 -56.2828 61.5382 -173.8652 55.0121 172.833 -62.5704 -179.6261 -61.8052 62.7914 158.3529 37.8775 -80.361 52.1532 -68.3222 173.4394 -75.7893 163.7353 45.4969 -36.0192 -157.9623 83.8715 69.3703 -52.5728 -170.7389 -163.2026 74.8543 -43.3119 179.2884 -59.9316 60.3808 62.7931 -176.4269 -56.1145 -61.9056 58.8744 179.1868 55.8415 -55.0134 -179.5826 -62.6547 -173.5096 61.9212 173.9912 63.1363 -61.4329 -50.4663 -170.9965 69.6037 54.4283 -66.1019 174.4983 -178.7585 60.7112 -58.6886 -70.2529 170.2845 49.8531 -174.9084 65.629 -54.8024 58.1955 -61.267 178.3015 -34.3583 85.1418 -156.1716 73.2529 -167.247 -48.5604 -159.7011 -40.201 78.4856 35.266 -84.8361 156.2022 -72.4924 167.4054 48.4437 160.5297 40.4275 -78.5342 -125.8677 114.0822 -4.5294 -2.4132 -122.4633 118.9251 114.7789 -5.2712 -123.8827 0.6636 120.4741 -120.0931 122.6646 -117.5249 1.9079 -118.5971 1.2134 120.6462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7419 LenP2D= 25450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00193 0.00357 0.00361 0.00450 0.00618 0.00800 0.00944 0.01369 0.01496 0.02202 0.02502 0.02848 0.03477 0.03541 0.03869 0.04412 0.04814 0.05004 0.05098 0.05136 0.05181 0.05215 0.05279 0.05301 0.05392 0.05495 0.05592 0.05648 0.05704 0.05742 0.06042 0.06311 0.06700 0.06804 0.06903 0.07083 0.07730 0.07912 0.09250 0.09765 0.10536 0.11344 0.11874 0.14025 0.15090 0.15775 0.15999 0.16001 0.16002 0.16004 0.16013 0.16018 0.16099 0.16121 0.16178 0.16584 0.17777 0.21395 0.22064 0.23058 0.24564 0.24866 0.24975 0.25393 0.26009 0.27266 0.27439 0.28409 0.29515 0.30125 0.31599 0.32222 0.33589 0.33661 0.33703 0.33777 0.33860 0.33882 0.33956 0.34034 0.34087 0.34131 0.34174 0.34194 0.34334 0.34400 0.34461 0.34666 0.36345 0.42236 0.43730 0.44414 0.45979 0.48472 0.80536 RFO step: Lambda=-2.42308975D-08. 1 2 3 0.00093189 0.00000119 0.00000000 0.00000096 0.00000034 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.40023 2.77097 2.63577 1.92848 2.64403 1.92284 1.92044 3.00196 2.98147 2.95462 2.89127 2.97367 2.92783 2.92695 2.94294 2.94411 2.08580 2.97360 2.08541 2.97067 2.08991 2.08831 2.08594 2.09081 2.08730 2.08957 2.09021 2.09092 2.08915 2.08296 2.09116 2.09045 2.09089 2.09179 2.08366 2.13069 2.06157 2.09041 2.16614 2.03518 2.08181 1.75611 1.77356 2.05577 1.87437 1.97948 1.99663 1.62792 2.00340 1.98988 1.98859 1.98956 1.86304 1.79263 1.79204 2.00981 1.86589 1.99006 1.99112 2.01387 1.98804 1.82014 1.80409 1.89760 1.94170 1.81813 1.95012 1.92755 1.97413 1.94798 1.84817 1.80379 1.96362 1.94654 1.93929 1.94637 1.86606 1.79350 1.94865 1.94211 1.94522 1.96797 1.86810 1.93228 1.94444 1.94612 1.87980 1.86617 1.89193 1.98945 1.91782 1.92857 1.87400 1.87641 1.87313 1.92649 1.92046 1.98615 1.87251 1.87669 1.87729 2.15464 2.12212 2.00642 1.91622 -2.28379 -0.16380 -1.26026 0.82291 2.94290 -0.00060 3.13695 -3.10675 0.03081 -3.12707 0.01847 0.00302 -3.13462 -0.97921 1.08547 -3.04084 0.94813 3.01281 -1.11349 -3.13935 -1.07467 1.08222 2.83622 0.65429 -1.41024 0.98848 -1.19346 3.02520 -1.23509 2.86616 0.80163 -0.60180 -2.73881 1.49202 1.23360 -0.90341 -2.95577 -2.83607 1.31011 -0.74225 3.11891 -1.07282 1.04351 1.07556 -3.11617 -0.99984 -1.08258 1.00888 3.12521 0.96653 -0.96859 3.14011 -1.11043 -3.04555 1.06315 3.02842 1.09330 -1.08118 -0.97144 -3.07562 1.14380 0.87670 -1.22748 2.99194 3.08869 0.98451 -1.07926 -1.23687 2.98295 0.87486 -3.07762 1.14220 -0.96589 0.99415 -1.06921 3.10589 -0.59114 1.50217 -2.68424 1.28820 -2.90168 -0.80490 -2.77768 -0.68436 1.41241 0.63004 -1.45668 2.74043 -1.24972 2.94675 0.86067 2.81679 0.73006 -1.35601 -2.24310 1.93018 -0.14989 -0.04455 -2.15445 2.04866 1.98903 -0.12087 -2.20095 -0.01106 2.07805 -2.10364 2.11009 -2.08399 0.01752 -2.09104 -0.00193 2.09957 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00001 0.00002 0.00007 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00007 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00010 0.00009 0.00013 0.00017 0.00016 0.00020 0.00011 0.00010 0.00015 -0.00016 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00012 -0.00004 -0.00003 -0.00007 -0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 0.00004 0.00004 0.00005 0.00002 0.00003 0.00004 0.00005 0.00003 0.00003 -0.00006 0.00001 0.00003 0.00011 -0.00004 -0.00007 0.00004 -0.00008 0.00006 0.00005 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00004 -0.00002 -0.00017 0.00026 -0.00021 0.00002 0.00014 -0.00004 0.00001 0.00009 -0.00005 0.00003 0.00002 -0.00009 0.00000 -0.00003 0.00008 0.00000 -0.00007 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00003 0.00009 0.00001 -0.00003 0.00008 -0.00011 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00004 -0.00003 -0.00004 -0.00001 0.00005 0.00004 -0.00009 0.00261 0.00271 0.00267 0.00199 0.00209 0.00206 -0.00015 0.00024 0.00048 0.00087 0.00004 -0.00033 0.00073 0.00035 0.00007 0.00013 0.00010 0.00012 0.00018 0.00014 0.00010 0.00016 0.00012 0.00019 -0.00005 -0.00008 0.00025 0.00001 -0.00002 0.00025 0.00001 -0.00002 -0.00024 -0.00033 -0.00024 -0.00021 -0.00030 -0.00020 -0.00025 -0.00035 -0.00025 -0.00011 -0.00011 -0.00019 -0.00015 -0.00015 -0.00023 -0.00017 -0.00017 -0.00025 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00023 -0.00021 -0.00023 -0.00019 -0.00018 -0.00019 -0.00025 -0.00023 -0.00025 -0.00003 -0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00005 -0.00007 -0.00001 -0.00016 -0.00018 -0.00012 -0.00018 -0.00019 -0.00013 -0.00020 -0.00021 -0.00015 0.00011 0.00015 0.00017 0.00006 0.00011 0.00013 0.00022 0.00026 0.00028 0.00023 0.00021 0.00022 0.00035 0.00034 0.00035 0.00028 0.00026 0.00027 2.40007 2.77098 2.63580 1.92847 2.64406 1.92285 1.92048 3.00196 2.98143 2.95465 2.89126 2.97379 2.92779 2.92692 2.94287 2.94408 2.08583 2.97363 2.08537 2.97065 2.08994 2.08833 2.08596 2.09082 2.08731 2.08959 2.09025 2.09096 2.08920 2.08298 2.09119 2.09049 2.09094 2.09183 2.08369 2.13063 2.06158 2.09044 2.16626 2.03514 2.08174 1.75615 1.77347 2.05582 1.87443 1.97941 1.99664 1.62790 2.00340 1.98988 1.98865 1.98955 1.86301 1.79265 1.79203 2.00979 1.86586 1.99010 1.99111 2.01369 1.98830 1.81993 1.80410 1.89774 1.94167 1.81814 1.95021 1.92749 1.97416 1.94801 1.84808 1.80378 1.96358 1.94662 1.93929 1.94631 1.86608 1.79351 1.94863 1.94209 1.94523 1.96801 1.86807 1.93224 1.94453 1.94613 1.87977 1.86624 1.89182 1.98950 1.91786 1.92857 1.87399 1.87639 1.87307 1.92652 1.92047 1.98619 1.87248 1.87665 1.87727 2.15469 2.12216 2.00633 1.91883 -2.28109 -0.16113 -1.25827 0.82500 2.94496 -0.00075 3.13719 -3.10627 0.03167 -3.12703 0.01814 0.00375 -3.13427 -0.97914 1.08560 -3.04074 0.94825 3.01299 -1.11335 -3.13925 -1.07451 1.08234 2.83641 0.65423 -1.41032 0.98872 -1.19345 3.02518 -1.23485 2.86616 0.80161 -0.60204 -2.73914 1.49179 1.23339 -0.90371 -2.95597 -2.83632 1.30976 -0.74250 3.11881 -1.07293 1.04333 1.07541 -3.11632 -1.00007 -1.08275 1.00871 3.12496 0.96651 -0.96858 3.14015 -1.11046 -3.04555 1.06318 3.02838 1.09329 -1.08117 -0.97144 -3.07566 1.14380 0.87671 -1.22752 2.99195 3.08870 0.98448 -1.07923 -1.23710 2.98274 0.87464 -3.07782 1.14202 -0.96608 0.99390 -1.06944 3.10564 -0.59117 1.50212 -2.68423 1.28817 -2.90173 -0.80489 -2.77772 -0.68443 1.41240 0.62988 -1.45686 2.74031 -1.24989 2.94655 0.86054 2.81659 0.72985 -1.35616 -2.24300 1.93033 -0.14973 -0.04449 -2.15434 2.04878 1.98925 -0.12061 -2.20067 -0.01084 2.07826 -2.10341 2.11044 -2.08365 0.01786 -2.09076 -0.00167 2.09985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000007 0.007722 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.350750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 7 14 32 14 33 34 5 7 8 11 6 12 13 9 10 15 9 16 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2701 1.4663 1.3948 1.0205 1.3992 1.0175 1.0163 1.5886 1.5777 1.5635 1.53 1.5736 1.5493 1.5489 1.5573 1.558 1.1038 1.5736 1.1036 1.572 1.1059 1.1051 1.1038 1.1064 1.1046 1.1058 1.1061 1.1065 1.1055 1.1023 1.1066 1.1062 1.1065 1.1069 1.1026 -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 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 7 7 14 14 14 33 5 5 5 7 7 8 4 4 4 6 6 12 5 5 5 9 9 10 2 2 2 4 4 9 4 4 4 10 10 17 6 6 6 7 7 19 6 6 6 8 8 21 4 4 4 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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 13 13 13 14 14 14 14 32 32 33 34 34 7 8 11 8 11 11 6 12 13 12 13 13 9 10 15 10 15 15 4 9 16 9 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 3 3 122.0793 118.1191 119.7716 124.1108 116.6072 119.2788 100.6176 101.6173 117.7868 107.3936 113.416 114.3988 93.273 114.7865 114.0117 113.9376 113.9933 106.7441 102.71 102.6761 115.1536 106.9075 114.0219 114.0829 115.386 113.9063 104.2863 103.3665 108.7244 111.2513 104.1714 111.7338 110.4404 113.1093 111.6112 105.8922 103.3493 112.5069 111.5282 111.1132 111.5189 106.9173 102.7598 111.6497 111.2746 111.4526 112.7563 107.034 110.7115 111.4082 111.5043 107.7047 106.9234 108.3997 113.9872 109.8832 110.4992 107.3726 107.5105 107.3224 110.3799 110.0344 113.7982 107.2871 107.5262 107.5607 123.4516 121.5887 114.9593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 14 14 14 32 32 32 7 7 32 32 33 33 34 34 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 2 2 2 4 4 4 16 16 16 4 4 4 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 9 16 4 9 16 1 3 1 3 1 2 1 2 6 12 13 6 12 13 6 12 13 2 9 16 2 9 16 2 9 16 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 9 10 15 9 10 15 9 10 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 6 19 20 6 19 20 6 19 20 6 21 22 6 21 22 6 21 109.7914 -130.8517 -9.3851 -72.2075 47.1494 168.616 -0.0346 179.7342 -178.0036 1.7653 -179.1679 1.0585 0.1732 -179.6004 -56.1047 62.1928 -174.227 54.324 172.6215 -63.7983 -179.8714 -61.5738 62.0064 162.5035 37.4878 -80.8008 56.6355 -68.3802 173.3312 -70.7656 164.2187 45.9301 -34.4805 -156.9222 85.4865 70.6799 -51.7618 -169.3531 -162.4947 75.0635 -42.5278 178.7005 -61.4678 59.789 61.6248 -178.5435 -57.2867 -62.0271 57.8046 179.0613 55.378 -55.4958 179.9151 -63.6232 -174.497 60.914 173.5155 62.6417 -61.9473 -55.6592 -176.2199 65.5351 50.2313 -70.3294 171.4256 176.9689 56.4082 -61.8368 -70.8676 170.9105 50.1259 -176.3349 65.4432 -55.3414 56.9607 -61.2612 177.9542 -33.87 86.068 -153.7957 73.8082 -166.2537 -46.1174 -159.1493 -39.2112 80.9251 36.0986 -83.4618 157.015 -71.6035 168.8361 49.3129 161.39 41.8296 -77.6936 -128.5204 110.5914 -8.5883 -2.5526 -123.4408 117.3795 113.9628 -6.9254 -126.1051 -0.634 119.0633 -120.5294 120.899 -119.4037 1.0036 -119.8078 -0.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326206 0.000000 2.298534 2.398456 0.000000 3.677145 2.583690 4.521287 0.000000 4.894030 3.790229 5.966912 1.584881 0.000000 5.254693 3.550886 5.908521 2.283703 1.575619 0.000000 2.819411 1.483691 3.745830 1.580190 2.434603 2.440599 0.000000 4.630795 2.968359 4.736513 1.559848 2.439272 2.437355 2.543538 0.000000 4.207734 2.500177 4.884542 2.462344 2.443769 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13241 0.85929 0.96723 0.83738 1.28109 1.05517 1.08577 0.43822 0.22895 0.37658 1.15922 0.83107 0.82579 0.74536 0.95082 1.00533 1.13699 0.15457 0.20326 0.40369 1.15920 0.83121 0.83016 0.74186 0.96560 0.97947 1.17913 0.23584 0.17633 0.53377 1.17439 0.81390 0.72049 0.52252 0.84739 0.86670 0.85129 -0.03424 -0.06089 -0.07061 1.17439 0.81396 0.72031 0.49652 0.85365 0.85311 0.85665 -0.05694 -0.03615 -0.04469 1.17437 0.81403 0.72373 0.58983 0.88562 0.85047 0.86624 0.18008 0.04421 0.07968 1.17439 0.81404 0.72485 0.61264 0.79191 0.89612 0.88405 0.01554 0.15345 0.09269 1.17428 0.81414 0.71917 0.64519 0.89908 0.86615 0.89829 0.23164 0.14382 0.19191 1.17428 0.81413 0.72193 0.63227 0.86305 0.89638 0.90634 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-23.0201 -5.7204 17.5558 -6.8503 -526.3761 -527.9723 -233.5304 -5.5614 -11.3521 10.0043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347727 0.000000 2.330821 2.355862 0.000000 3.912759 2.573517 4.720858 0.000000 5.017528 3.792571 6.077801 1.588568 0.000000 5.318604 3.607031 5.953707 2.298957 1.573600 0.000000 2.879496 1.466336 3.734199 1.577723 2.436465 2.456218 0.000000 4.911000 2.992652 5.021247 1.563517 2.443042 2.445464 2.531524 0.000000 4.160843 2.548789 4.784428 2.472485 2.445378 1.557338 1.573562 2.947785 0.000000 5.756059 3.666456 5.862756 2.473719 2.445281 1.557957 2.987963 1.572010 2.502756 0.000000 3.793500 3.228231 4.839847 1.529993 2.670308 3.778008 2.597823 2.600346 3.866758 3.869587 0.000000 4.984850 4.409047 6.541488 2.643422 1.549338 2.618223 2.956865 3.887715 2.979603 3.882408 3.272401 0.000000 6.355876 5.118536 7.345939 2.631544 1.548875 2.618663 3.882015 2.975463 3.881308 2.968900 3.260880 2.486398 0.000000 1.270147 1.394789 1.399162 3.589386 4.854695 4.881387 2.503594 4.219731 3.712549 5.042755 3.754918 5.183875 6.185684 0.000000 6.240531 4.601313 6.922131 3.351741 2.273985 1.103760 3.444155 3.441383 2.245683 2.246979 4.774616 2.960440 2.968740 5.852855 0.000000 2.343420 2.041224 3.871729 2.196562 2.820931 3.172260 1.103553 3.488997 2.225479 3.982159 2.733849 2.751581 4.281028 2.488770 4.027127 0.000000 4.641277 2.586587 4.279232 2.224469 3.416921 3.233300 2.717345 1.105933 3.309670 2.249224 3.007530 4.751173 4.073104 3.739788 4.244044 3.716905 0.000000 5.692601 3.957497 5.813199 2.207402 2.896517 3.211433 3.502154 1.105086 3.976015 2.229816 2.747925 4.359627 2.856287 5.067398 4.083524 4.345797 1.764546 0.000000 4.323409 3.226393 5.263656 3.258081 2.931261 2.227065 2.223932 3.986974 1.103830 3.483426 4.502388 2.898663 4.385844 4.127617 2.522731 2.374425 4.387443 4.971622 0.000000 4.492128 2.598336 4.598513 3.219282 3.403643 2.216761 2.231024 3.257132 1.106410 2.644524 4.620147 4.079003 4.723751 3.793327 2.751247 3.004402 3.333445 4.333949 1.775768 0.000000 6.787098 4.739326 6.905145 3.229979 2.896838 2.217433 4.009542 2.227407 3.481985 1.104552 4.470685 4.350232 2.842795 6.101871 2.522708 4.945788 2.987746 2.382991 4.359470 3.646837 0.000000 5.943693 3.678204 5.687503 3.253399 3.412027 2.213604 3.344118 2.244695 2.664245 1.105750 4.659134 4.734686 4.065285 5.064205 2.727732 4.403173 2.433858 2.990767 3.645954 2.327031 1.777157 0.000000 3.403954 2.962403 4.114704 2.182049 3.610777 4.466524 2.869835 2.881940 4.314555 4.331046 1.106094 4.262120 4.261840 3.243094 5.532580 3.051694 2.872387 3.050891 5.019942 4.878687 5.014345 4.937491 0.000000 4.870659 4.225991 5.810210 2.191116 2.967461 4.213551 3.563297 2.860172 4.644231 4.131010 1.106468 3.676459 2.992781 4.810157 5.124314 3.771264 3.406903 2.566149 5.316440 5.402781 4.476491 5.034369 1.786642 0.000000 3.535449 3.604309 5.073960 2.191610 2.956062 4.208458 2.847729 3.560380 4.133365 4.643318 1.105530 2.994099 3.650527 3.864581 5.115950 2.534938 3.990858 3.791999 4.518614 5.009989 5.275516 5.440547 1.776950 1.794069 0.000000 4.336129 4.006670 6.008666 2.923933 2.236947 2.859672 2.626754 4.254608 2.628512 4.233441 3.598753 1.102253 3.488371 4.634170 3.225662 2.151872 4.938992 4.928387 2.245418 3.703327 4.898872 4.897653 4.419016 4.261655 3.190657 0.000000 6.011094 5.366335 7.548512 3.588152 2.188882 2.952767 3.900936 4.624181 3.555020 4.310331 4.295302 1.106593 2.683449 6.200600 2.878809 3.748561 5.565378 5.030495 3.308807 4.594964 4.586190 5.151978 5.319387 4.554868 4.040774 1.779860 0.000000 5.041165 4.836092 6.787260 2.947886 2.196488 3.566666 3.483027 4.319656 3.893096 4.631987 3.025967 1.106216 2.738845 5.417758 3.998253 3.093678 5.160652 4.612346 3.858969 4.992669 5.048763 5.556022 4.050771 3.292399 2.490616 1.781129 1.782478 0.000000 6.440128 5.534397 7.617624 2.975642 2.194735 3.569937 4.327665 3.565939 4.634256 3.920757 3.062368 2.695554 1.106452 6.428957 3.989537 4.533299 4.596184 3.277630 5.074965 5.552153 3.840447 5.023465 4.107014 2.557545 3.285081 3.745551 2.975837 2.478466 0.000000 7.169382 5.933574 8.226681 3.577084 2.190667 2.915481 4.615611 3.880318 4.294566 3.480915 4.306459 2.727086 1.106928 7.033838 2.841046 4.959927 4.983709 3.814187 4.620088 5.124260 3.173468 4.503790 5.331520 4.063685 4.570578 3.743708 2.452072 3.104770 1.782534 0.000000 6.768599 5.267945 7.439437 2.866565 2.234519 2.893308 4.236586 2.618027 4.241445 2.638023 3.512964 3.487857 1.102626 6.418452 3.296569 4.843693 3.681791 2.201111 4.942886 4.894216 2.233671 3.707835 4.349220 3.093888 4.170689 4.405498 3.730065 3.759410 1.781799 1.782577 0.000000 3.248496 1.020509 2.521351 2.990245 4.185467 3.712972 2.145253 2.862261 2.792947 3.409627 3.801281 5.047244 5.396401 2.097720 4.673946 2.961037 2.190774 3.831402 3.632371 2.481283 4.459244 3.166557 3.472870 4.667702 4.379939 4.740048 5.930854 5.566816 5.931779 6.196671 5.357945 0.000000 3.262970 2.593001 1.017523 4.953123 6.323429 6.019401 4.058612 4.934766 4.932221 5.701976 5.225124 6.983843 7.527292 2.142380 6.972535 4.437007 4.045638 5.710567 5.538961 4.554795 6.707325 5.373936 4.481880 6.118292 5.639873 6.524132 7.955950 7.317869 7.892645 8.405007 7.485895 2.335860 0.000000 2.525595 3.269590 1.016256 5.538758 6.893241 6.866050 4.554020 5.951710 5.655240 6.845210 5.474708 7.222260 8.165517 2.064968 7.828141 4.506286 5.228142 6.698558 6.029042 5.516282 7.887187 6.698267 4.692971 6.441930 5.574792 6.632435 8.246105 7.376321 8.354380 9.056863 8.307937 3.531956 1.754869 0.000000 1.2488087 0.4585282 0.4338752 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7402 LenP2D= 25302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.685240757735 -614.683276048928 0.001964708807 -614.978789310634 -0.295513261706 -614.917986643238 0.060802667396 -615.066955055144 -0.148968411906 -615.092549865000 -0.025594809855 -615.092998615703 -0.000448750703 -615.093050047045 -0.000051431342 -615.093056908960 -0.000006861915 -615.093434765841 -0.000377856881 -615.093435201349 -0.000000435508 -615.093435203072 -0.000000001723 -615.093435322299 -0.000000119227 -615.093435329091 -0.000000006792 -615.093435329713 -0.000000000623 -615.093435329849 -0.000000000135 -615.093435329842 0.000000000007 -615.093435330 17 6.123672271926e+02 -3.448715081470e+03 1.212983776307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52690388e-01 -1.29761228e+00 -3.80258974e-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 8 7 7 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 0.001197213 0.059602966 0.022135542 0.002895662 0.017151760 -0.003884603 -0.006782122 -0.000098230 0.006962429 -0.000402064 -0.000643611 0.002557922 0.003843900 -0.009698060 0.001042936 0.001887230 0.001174775 -0.001083116 0.004316027 -0.004846202 0.003716894 0.000027709 0.004007671 0.000696114 -0.006636918 0.001216263 0.005351572 -0.006413906 -0.004430157 0.001791994 0.003272498 0.007389230 -0.001099676 0.003688863 0.001994808 0.003193284 0.000247890 -0.001306338 -0.004465307 0.004167196 -0.056580212 -0.020599338 -0.004932309 -0.002060003 0.002896751 0.001964978 -0.009947427 -0.009352496 0.004836572 -0.000845303 -0.002645169 -0.000074424 0.001732498 -0.001689197 -0.000628994 0.001221106 0.002552771 0.002144771 -0.002357442 -0.002259998 -0.002528228 -0.000394145 -0.001557038 0.001391145 -0.003988036 0.002430188 0.004163277 -0.000859964 -0.002488917 -0.004544301 0.001098772 -0.006090076 0.001103796 0.003179126 0.003427065 0.003442349 -0.000587681 0.004076408 -0.006635081 -0.000931746 0.002391513 -0.000607575 0.005861193 -0.002766224 0.000004831 0.006641120 -0.001362880 -0.005700058 -0.000225428 0.004407771 -0.000747557 -0.003630266 -0.004788845 0.003490011 -0.002714152 0.000764743 -0.003124764 -0.014127497 -0.002929509 0.001672382 0.008000611 -0.001333509 0.059602966 0.009670450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.103496578538 -615.103511693759 -0.000015115221 -615.103511467822 0.000000225937 -615.103511772451 -0.000000304629 -615.103511776630 -0.000000004179 -615.103511777561 -0.000000000932 -615.103511777589 -0.000000000028 -615.103511777592 -0.000000000003 -615.103511778 8 6.119168068135e+02 -3.428329421700e+03 1.203124255861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.711704 -14.011515 -14.009154 -10.015910 -9.923983 -9.904541 -9.900447 -9.894691 -9.889229 -9.888088 -9.887872 -9.876821 -9.875238 -9.870448 -0.940839 -0.839995 -0.811219 -0.782092 -0.681775 -0.674338 -0.666606 -0.604149 -0.598785 -0.566670 -0.553363 -0.536206 -0.502824 -0.486771 -0.462834 -0.446657 -0.422141 -0.419568 -0.417636 -0.384925 -0.368745 -0.358761 -0.351663 -0.348174 -0.339086 -0.334956 -0.333439 -0.324888 -0.322886 -0.312973 -0.295446 -0.290546 -0.280923 -0.274474 -0.269534 -0.250835 -0.243587 -0.214247 -0.198984 -0.194058 0.021581 0.037645 0.068608 0.077901 0.081856 0.093901 0.100057 0.111977 0.122084 0.123609 0.129822 0.134797 0.138043 0.139714 0.140604 0.147749 0.158916 0.163723 0.169114 0.175835 0.182939 0.185656 0.189926 0.197445 0.207091 0.212125 0.218791 0.222631 0.233824 0.242309 0.250939 0.262318 0.269663 0.271916 0.292871 0.297180 0.300039 0.305500 0.319095 0.321644 0.338980 0.340848 0.359931 0.364531 0.367724 0.382175 0.383298 0.404950 0.410303 0.418201 0.422803 0.434454 0.444942 0.460202 0.470546 0.478101 0.486760 0.491472 0.501661 0.509828 0.524028 0.533474 0.536535 0.563920 0.575193 0.596606 0.608941 0.618686 0.622745 0.684594 0.714679 0.729391 0.765531 0.799710 0.816445 0.821567 0.826607 0.851025 0.859551 0.908178 0.927517 0.931959 0.937403 0.969389 0.987033 1.003744 1.032560 1.060449 1.063863 1.070036 1.077309 1.093118 1.121431 1.137539 1.160497 1.163052 1.177620 1.190297 1.197605 1.220880 1.236892 1.251456 1.260999 1.291592 1.302788 1.330528 1.343734 1.398037 1.482243 1.514250 1.610254 1.708187 22.392616 22.459755 22.602145 22.622507 22.635037 22.660803 22.669936 22.692837 22.700126 22.707312 22.726895 31.457197 31.524805 41.569101 29.118211 22.045528 22.046679 15.960852 15.958746 15.959846 15.958686 15.958275 15.957922 15.956945 15.957309 15.956066 15.956070 15.955867 2.342105 2.103806 1.862801 1.494909 1.370653 1.385194 1.426563 1.414567 1.467565 1.388815 1.455544 1.574156 1.441681 1.350324 1.340371 1.397172 1.151442 1.086945 1.054170 1.025159 1.295543 1.148284 1.143683 1.213711 1.311292 1.588681 1.288127 1.105214 1.313422 1.172660 1.262548 1.260103 1.371852 1.366453 1.345989 1.372748 1.335048 1.932244 2.295418 1.954441 2.285960 1.285320 1.122515 1.159634 1.086622 1.223730 1.184693 1.364396 1.243861 1.146304 1.199263 1.196352 1.260307 1.257174 1.181123 1.121672 1.134276 1.386501 1.177350 1.161202 1.115269 1.395076 1.271491 1.205477 1.485306 1.376796 1.240519 1.227742 1.432946 1.235837 1.463028 1.525650 1.509059 1.548420 1.473232 1.525946 1.595906 1.436926 1.479522 1.836995 1.552274 1.545018 2.041929 1.824170 2.057905 2.198389 1.945525 2.537368 2.162691 1.896941 1.998870 2.304859 2.083871 2.627327 2.696402 2.266255 2.161078 2.483927 2.050410 2.286352 2.312030 2.077250 2.028325 1.875109 2.019234 2.043166 1.980177 1.974491 1.991952 1.829473 2.280896 2.015450 2.333574 2.752566 2.543280 2.618123 2.668279 2.868738 2.631676 2.900299 3.136291 2.938665 3.040402 3.179764 2.957671 2.900455 2.903692 2.750565 2.715738 2.952585 2.767170 2.829777 2.653573 2.837954 2.776290 2.734210 2.722795 2.831907 2.686859 2.904985 2.812015 2.896131 3.029455 2.869207 2.857471 3.113523 2.785752 3.237811 2.986471 3.270879 3.609087 5.041457 57.396885 57.416681 57.403859 57.402402 57.412596 57.402756 57.400808 57.390011 57.391583 57.382272 57.385209 80.074142 80.073687 105.846522 6.119168068135D+02 PT2946.600S 2018-03-15T08:40:32.000+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 O N N 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 -0.262100 -0.416089 -0.632559 0.369043 0.369187 -0.208267 -0.159673 -0.583680 -0.556186 -0.489214 -0.831401 -0.800955 -0.804650 0.211230 0.246666 0.294792 0.193505 0.243522 0.248681 0.212082 0.239039 0.203220 0.234583 0.211640 0.229227 0.244387 0.215746 0.220245 0.217986 0.216751 0.236707 0.277365 0.287582 0.321587 0.00000 -9.90454 -9.90045 -9.89469 -9.88923 -9.88809 -9.88787 -9.87682 -9.87524 -9.87045 -0.94084 -0.83999 -0.81122 -0.78209 -0.68178 -0.67434 -0.66661 -0.60415 -0.59878 -0.56667 -0.55336 -0.53621 -0.50282 -0.48677 -0.46283 -0.44666 -0.42214 -0.41957 -0.41764 -0.38493 -0.36874 -0.35876 -0.35166 -0.34817 -0.33909 -0.33496 -0.33344 -0.32489 -0.32289 -0.31297 -0.29545 -0.29055 -0.28092 -0.27447 -0.26953 -0.25084 -0.24359 -0.21425 -0.19898 -0.19406 0.02158 0.03765 0.06861 0.07790 0.08186 0.09390 0.10006 0.11198 0.12208 0.12361 0.12982 0.13480 0.13804 0.13971 0.14060 0.14775 0.15892 0.16372 0.16911 0.17584 0.18294 0.18566 0.18993 0.19745 0.20709 0.21212 0.21879 0.22263 0.23382 0.24231 0.25094 0.26232 0.26966 0.27192 0.29287 0.29718 0.30004 0.30550 0.31910 0.32164 0.33898 0.34085 0.35993 0.36453 0.36772 0.38218 0.38330 0.40495 0.41030 0.41820 0.42280 0.43445 0.44494 0.46020 0.47055 0.47810 0.48676 0.49147 0.50166 0.50983 0.52403 0.53347 0.53654 0.56392 0.57519 0.59661 0.60894 0.61869 0.62275 0.68459 0.71468 0.72939 0.76553 0.79971 0.81644 0.82157 0.82661 0.85102 0.85955 0.90818 0.92752 0.93196 0.93740 0.96939 0.98703 1.00374 1.03256 1.06045 1.06386 1.07004 1.07731 1.09312 1.12143 1.13754 1.16050 1.16305 1.17762 1.19030 1.19760 1.22088 1.23689 1.25146 1.26100 1.29159 1.30279 1.33053 1.34373 1.39804 1.48224 1.51425 1.61025 1.70819 22.39262 22.45976 22.60215 22.62251 22.63504 22.66080 22.66994 22.69284 22.70013 22.70731 22.72690 31.45720 31.52480 41.56910 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 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-0.00376 0.01576 -0.02404 -0.00143 -0.01882 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13250 0.85924 0.97001 0.85280 1.28701 1.02445 1.07542 0.46263 0.26452 0.38188 1.15911 0.83119 0.81785 0.71793 0.95495 1.00712 1.16229 0.13939 0.19565 0.45202 1.15908 0.83138 0.81894 0.72176 0.96587 1.02100 1.16427 0.22881 0.26029 0.48637 1.17442 0.81390 0.72028 0.53444 0.84482 0.85950 0.85012 -0.04504 -0.04908 -0.06018 1.17443 0.81397 0.71990 0.50775 0.84964 0.84941 0.84949 -0.04876 -0.03661 -0.03887 1.17439 0.81404 0.72351 0.59369 0.87783 0.85099 0.86690 0.16620 0.04322 0.08760 1.17436 0.81404 0.72504 0.59870 0.79434 0.90718 0.88237 -0.00220 0.15362 0.07747 1.17431 0.81414 0.71870 0.65217 0.89705 0.85960 0.89222 0.23551 0.14041 0.18872 1.17431 0.81415 0.72203 0.63591 0.85805 0.88933 0.90492 0.11299 0.18852 0.24655 1.17432 0.81418 0.72240 0.63257 0.89932 0.88680 0.85875 0.21595 0.16611 0.11045 1.17421 0.81426 0.72166 0.73355 0.91953 0.89089 0.91224 0.22729 0.18920 0.23339 1.17423 0.81425 0.72157 0.72846 0.92170 0.89720 0.89271 0.24285 0.19750 0.19381 1.17424 0.81424 0.72177 0.72804 0.88402 0.91891 0.90651 0.18423 0.23982 0.21763 1.17452 0.81444 0.79415 0.12466 0.84947 0.84537 0.78933 0.13382 0.07687 0.13725 0.51897 0.24119 0.51296 0.19021 0.51745 0.28772 0.51616 0.24807 0.51678 0.23062 0.51516 0.28914 0.51711 0.24828 0.51658 0.28716 0.50913 0.26532 0.51123 0.27993 0.51037 0.26418 0.51561 0.24256 0.51061 0.27973 0.51045 0.27268 0.51067 0.27435 0.51034 0.27832 0.51519 0.25228 0.50054 0.22531 0.49521 0.20821 0.48834 0.17308 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 O N N 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 -0.310448 -0.437502 -0.657771 0.356829 0.359640 -0.198366 -0.124910 -0.572830 -0.546762 -0.480862 -0.816221 -0.784277 -0.789400 0.260124 0.239839 0.296826 0.194825 0.235772 0.252602 0.195693 0.234602 0.196256 0.225550 0.208843 0.225446 0.241828 0.209657 0.216871 0.214976 0.211340 0.232528 0.274150 0.296580 0.338572 0.00000 -2.17059513e-01 -1.46239554e+00 -7.29373170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5517 -3.7170 -1.8539 4.1902 -80.2280 -86.6391 -88.4233 -12.5444 -7.5888 -0.1536 4.8688 -1.5423 -3.3265 -12.5444 -7.5888 -0.1536 77.1185 -10.6705 -1.5435 6.6204 -39.0253 -25.4613 -1.8140 -1.8077 -7.4990 0.2517 -2096.7684 -750.6532 -613.4390 -89.5884 -147.3610 -19.5353 -10.5873 -44.1232 -13.0976 -553.8075 -540.2089 -238.4356 1.1267 -35.2652 1.1555 0 -615.1035118 4.135E-9 1.741E-5 3.6198353,-1.1466772,-2.4731581,-9.3264621,-5.6420538,-0.1142138 C01 [X(C11H20N2O1)] -0.2170595 -1.4623955 -0.7293732 @ -0.000012863 -0.000039064 -0.000040212 0.000008577 0.000016386 -0.000014527 -0.000026874 0.000018470 -0.000022175 0.000004108 -0.000001061 0.000001570 -0.000004274 0.000009403 -0.000007280 0.000020898 -0.000016278 0.000002860 0.000004285 -0.000008472 0.000009420 -0.000023455 -0.000010220 0.000018274 -0.000022137 0.000015136 0.000000683 0.000020250 0.000001666 0.000014210 0.000005036 -0.000017300 0.000000287 0.000000076 -0.000010530 -0.000025289 0.000018243 -0.000022457 -0.000004562 0.000014043 0.000060995 0.000089900 -0.000006814 -0.000000840 0.000004179 0.000006514 0.000002345 -0.000010206 0.000012190 -0.000008337 0.000000979 0.000005704 -0.000012948 -0.000007679 -0.000005505 0.000014359 0.000007204 0.000010523 0.000007221 0.000008932 0.000006872 -0.000012037 0.000008100 0.000010658 -0.000014173 0.000017390 0.000008397 -0.000010861 -0.000006075 -0.000003890 -0.000005812 -0.000022201 -0.000015255 0.000009440 -0.000008622 -0.000011371 0.000012130 -0.000003625 -0.000019796 0.000007259 -0.000009208 -0.000012181 0.000012671 -0.000019352 -0.000006235 -0.000001660 -0.000020190 -0.000013079 -0.000012890 -0.000005701 0.000004654 -0.000018848 -0.000016761 0.000007177 0.000011548 0.000013009 0.000012412 0.000008989 0.000024012 0.000003115 0.000015772 0.000022655 176.13049999999993 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271888 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32189.inp" -scrdir="/scratch/" chk=000271888-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 000271888 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 16 14 14 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 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 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 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 (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| 0.000402 0.000127 0.100825 0.029258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.520041e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.1847571542 180 416 180 54 54 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 34 34 34 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 0 176.13049999999993 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347728 0.000000 2.330821 2.355862 0.000000 3.912759 2.573517 4.720858 0.000000 5.017528 3.792571 6.077801 1.588568 0.000000 5.318604 3.607031 5.953706 2.298958 1.573600 0.000000 2.879496 1.466336 3.734199 1.577724 2.436465 2.456218 0.000000 4.911000 2.992652 5.021247 1.563517 2.443042 2.445464 2.531524 0.000000 4.160844 2.548789 4.784428 2.472486 2.445378 1.557338 1.573562 2.947785 0.000000 5.756060 3.666456 5.862756 2.473720 2.445281 1.557957 2.987963 1.572011 2.502756 0.000000 3.793501 3.228231 4.839847 1.529993 2.670308 3.778008 2.597823 2.600347 3.866759 3.869587 0.000000 4.984851 4.409047 6.541489 2.643422 1.549339 2.618224 2.956865 3.887716 2.979604 3.882408 3.272401 0.000000 6.355877 5.118537 7.345939 2.631545 1.548875 2.618664 3.882015 2.975464 3.881308 2.968901 3.260881 2.486398 0.000000 1.270147 1.394789 1.399162 3.589385 4.854695 4.881386 2.503594 4.219732 3.712549 5.042755 3.754918 5.183875 6.185685 0.000000 6.240531 4.601313 6.922130 3.351741 2.273985 1.103760 3.444155 3.441383 2.245683 2.246979 4.774617 2.960441 2.968740 5.852855 0.000000 2.343420 2.041224 3.871729 2.196562 2.820931 3.172260 1.103553 3.488997 2.225479 3.982160 2.733850 2.751582 4.281028 2.488770 4.027128 0.000000 4.641278 2.586587 4.279233 2.224469 3.416922 3.233300 2.717346 1.105933 3.309671 2.249224 3.007531 4.751174 4.073105 3.739788 4.244044 3.716906 0.000000 5.692602 3.957497 5.813199 2.207402 2.896517 3.211433 3.502154 1.105086 3.976015 2.229816 2.747925 4.359627 2.856287 5.067399 4.083524 4.345797 1.764546 0.000000 4.323410 3.226394 5.263656 3.258081 2.931262 2.227065 2.223933 3.986974 1.103830 3.483426 4.502389 2.898664 4.385844 4.127617 2.522731 2.374426 4.387443 4.971622 0.000000 4.492128 2.598336 4.598513 3.219282 3.403643 2.216760 2.231023 3.257132 1.106409 2.644524 4.620147 4.079003 4.723751 3.793327 2.751246 3.004402 3.333445 4.333949 1.775768 0.000000 6.787099 4.739326 6.905145 3.229980 2.896838 2.217433 4.009542 2.227407 3.481985 1.104552 4.470686 4.350232 2.842796 6.101872 2.522708 4.945788 2.987747 2.382992 4.359471 3.646837 0.000000 5.943694 3.678204 5.687503 3.253401 3.412028 2.213604 3.344118 2.244695 2.664245 1.105750 4.659135 4.734686 4.065286 5.064205 2.727732 4.403173 2.433859 2.990768 3.645954 2.327031 1.777157 0.000000 3.403954 2.962403 4.114704 2.182049 3.610777 4.466524 2.869836 2.881940 4.314556 4.331047 1.106094 4.262121 4.261841 3.243094 5.532581 3.051694 2.872387 3.050891 5.019943 4.878687 5.014346 4.937492 0.000000 4.870659 4.225991 5.810210 2.191116 2.967460 4.213551 3.563297 2.860171 4.644231 4.131010 1.106467 3.676459 2.992781 4.810157 5.124314 3.771264 3.406903 2.566148 5.316441 5.402780 4.476491 5.034370 1.786642 0.000000 3.535449 3.604309 5.073960 2.191609 2.956061 4.208459 2.847728 3.560380 4.133366 4.643319 1.105530 2.994100 3.650528 3.864580 5.115951 2.534938 3.990858 3.791999 4.518614 5.009988 5.275517 5.440547 1.776950 1.794069 0.000000 4.336129 4.006670 6.008667 2.923933 2.236948 2.859672 2.626754 4.254609 2.628513 4.233441 3.598754 1.102253 3.488372 4.634170 3.225662 2.151873 4.938993 4.928388 2.245419 3.703327 4.898872 4.897653 4.419017 4.261655 3.190658 0.000000 6.011095 5.366335 7.548512 3.588152 2.188882 2.952768 3.900936 4.624181 3.555020 4.310332 4.295303 1.106593 2.683449 6.200600 2.878810 3.748562 5.565378 5.030494 3.308807 4.594964 4.586190 5.151979 5.319388 4.554868 4.040774 1.779860 0.000000 5.041165 4.836092 6.787260 2.947886 2.196488 3.566666 3.483027 4.319655 3.893096 4.631987 3.025967 1.106216 2.738845 5.417758 3.998253 3.093678 5.160652 4.612345 3.858969 4.992668 5.048763 5.556023 4.050771 3.292398 2.490616 1.781129 1.782478 0.000000 6.440129 5.534398 7.617624 2.975642 2.194734 3.569937 4.327666 3.565939 4.634256 3.920757 3.062369 2.695554 1.106452 6.428958 3.989537 4.533300 4.596185 3.277630 5.074965 5.552153 3.840447 5.023465 4.107015 2.557546 3.285082 3.745551 2.975837 2.478466 0.000000 7.169382 5.933574 8.226680 3.577083 2.190667 2.915482 4.615610 3.880318 4.294566 3.480915 4.306459 2.727086 1.106928 7.033837 2.841046 4.959927 4.983709 3.814186 4.620088 5.124259 3.173468 4.503790 5.331520 4.063684 4.570578 3.743708 2.452071 3.104770 1.782534 0.000000 6.768599 5.267945 7.439437 2.866566 2.234519 2.893308 4.236587 2.618027 4.241446 2.638023 3.512964 3.487857 1.102626 6.418452 3.296570 4.843693 3.681791 2.201110 4.942887 4.894216 2.233672 3.707835 4.349220 3.093888 4.170690 4.405498 3.730065 3.759410 1.781800 1.782578 0.000000 3.248496 1.020509 2.521350 2.990245 4.185468 3.712972 2.145253 2.862261 2.792947 3.409627 3.801282 5.047244 5.396402 2.097720 4.673946 2.961037 2.190774 3.831403 3.632372 2.481284 4.459244 3.166557 3.472870 4.667702 4.379939 4.740049 5.930855 5.566816 5.931780 6.196671 5.357945 0.000000 3.262971 2.593001 1.017523 4.953123 6.323429 6.019401 4.058612 4.934766 4.932221 5.701976 5.225124 6.983844 7.527293 2.142380 6.972535 4.437007 4.045638 5.710568 5.538961 4.554795 6.707326 5.373937 4.481880 6.118292 5.639872 6.524132 7.955950 7.317869 7.892645 8.405007 7.485895 2.335859 0.000000 2.525596 3.269590 1.016256 5.538758 6.893242 6.866050 4.554020 5.951710 5.655240 6.845210 5.474708 7.222261 8.165518 2.064968 7.828142 4.506286 5.228142 6.698558 6.029043 5.516282 7.887188 6.698268 4.692971 6.441929 5.574792 6.632435 8.246106 7.376321 8.354381 9.056863 8.307938 3.531956 1.754869 0.000000 C11H20N2O 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 0 176.13049999999993 AuxInfo=1/0/N:12,13,11,10,8,9,6,7,14,5,4,3,2,1/E:(1,2)/CRV:9.3,14.1/rA:34O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6s7;s6s8;s4;s5;s5;s1s2s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2488083 0.4585281 0.4338751 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= 7750 NPrTT= 38580 LenC2= 7402 LenP2D= 25302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.702581224722 -614.642278738567 0.060302486155 -614.958980835355 -0.316702096787 -614.899423387467 0.059557447887 -615.053809860493 -0.154386473026 -615.102499856597 -0.048689996104 -615.103568056737 -0.001068200140 -615.103695782166 -0.000127725429 -615.103700157022 -0.000004374856 -615.103369057947 0.000331099076 -615.103369501149 -0.000000443202 -615.103369423715 0.000000077434 -615.103369702070 -0.000000278355 -615.103369731489 -0.000000029419 -615.103369732001 -0.000000000512 -615.103369732067 -0.000000000066 -615.103369732097 -0.000000000030 -615.103369732 17 6.119175246759e+02 -3.428330146329e+03 1.203124494767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.38D+02 4.56D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 5.56D+01 2.20D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.45D-01 4.77D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 6.38D-05 8.49D-04. 47 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 2.98D-09 3.69D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 1.22D-13 2.58D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 1.57D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.826 1.027 125.861 3.640 2.862 110.543 221.507 -2.364 226.949 5.943 12.688 181.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2135S 2018-03-15T08:49:35.000+01:00 -18.71170 -14.01151 -14.00916 -10.01591 -9.92396 -9.90452 -9.90042 -9.89468 -9.88923 -9.88809 -9.88786 -9.87680 -9.87523 -9.87045 -0.94084 -0.84000 -0.81122 -0.78209 -0.68176 -0.67433 -0.66660 -0.60414 -0.59878 -0.56667 -0.55336 -0.53621 -0.50283 -0.48677 -0.46283 -0.44665 -0.42213 -0.41956 -0.41764 -0.38492 -0.36875 -0.35876 -0.35166 -0.34818 -0.33908 -0.33495 -0.33344 -0.32488 -0.32287 -0.31297 -0.29545 -0.29055 -0.28092 -0.27446 -0.26953 -0.25084 -0.24358 -0.21425 -0.19898 -0.19406 0.02158 0.03764 0.06861 0.07790 0.08187 0.09391 0.10006 0.11197 0.12209 0.12361 0.12983 0.13480 0.13805 0.13972 0.14061 0.14775 0.15892 0.16373 0.16912 0.17583 0.18295 0.18566 0.18994 0.19744 0.20710 0.21213 0.21880 0.22266 0.23385 0.24232 0.25095 0.26232 0.26966 0.27192 0.29287 0.29719 0.30006 0.30553 0.31909 0.32165 0.33903 0.34085 0.35995 0.36453 0.36772 0.38218 0.38330 0.40496 0.41031 0.41820 0.42281 0.43445 0.44497 0.46020 0.47057 0.47811 0.48676 0.49150 0.50166 0.50987 0.52405 0.53351 0.53657 0.56394 0.57530 0.59660 0.60894 0.61870 0.62277 0.68460 0.71470 0.72944 0.76556 0.79971 0.81647 0.82159 0.82662 0.85102 0.85954 0.90821 0.92752 0.93197 0.93740 0.96940 0.98704 1.00375 1.03258 1.06045 1.06387 1.07009 1.07732 1.09312 1.12144 1.13755 1.16049 1.16305 1.17762 1.19032 1.19759 1.22088 1.23689 1.25145 1.26103 1.29158 1.30279 1.33055 1.34374 1.39804 1.48223 1.51426 1.61029 1.70822 22.39263 22.45977 22.60216 22.62251 22.63505 22.66081 22.66994 22.69284 22.70014 22.70733 22.72691 31.45719 31.52480 41.56910 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 O N N 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 -0.310521 -0.437677 -0.657812 0.356213 0.360135 -0.198428 -0.124266 -0.572293 -0.546680 -0.481263 -0.816064 -0.784672 -0.789118 0.260340 0.239873 0.296576 0.194657 0.235701 0.252580 0.195666 0.234650 0.196343 0.225472 0.208846 0.225380 0.241859 0.209705 0.216889 0.214906 0.211262 0.232495 0.274078 0.296592 0.338575 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 O N N C C C C C C C C C C C -0.310521 -0.163599 -0.022645 0.356213 0.360135 0.041445 0.172309 -0.141934 -0.098433 -0.050271 -0.156366 -0.116220 -0.130455 0.260340 0.00000 -2.11152398e-01 1.57563117e+00 4.35847092e-01 1.50826286e+02 1.02736487e+00 1.25861171e+02 3.63975679e+00 2.86158367e+00 1.10543067e+02 -23.9703 -13.9463 -10.8668 0.0005 0.0007 0.0008 12.2349 61.2199 69.9872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8967 61.1389 69.9619 141.3042 179.5479 199.0911 212.4426 218.5347 230.7458 238.5248 248.9536 285.8112 309.2811 346.1049 356.2801 393.8551 417.2436 446.6194 465.7216 497.7874 518.2183 534.8081 555.9261 579.1320 630.1098 637.3007 712.6240 729.7566 781.7323 821.7050 830.2814 886.2568 913.0947 923.1797 939.4235 943.8486 952.0804 958.1904 986.5768 996.2733 1028.0889 1030.1485 1048.6647 1074.8978 1094.6135 1123.2231 1145.0470 1154.5140 1175.9322 1190.1630 1203.9044 1219.2292 1236.2133 1242.1047 1266.6883 1269.2602 1286.1766 1299.3398 1306.0330 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