Gaussian 09 GINC-KIMIK2022 CBGUSER 000280419 EM64L-G09RevD.01 24-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 190.13719999999995 0 1 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25065.inp" -scrdir="/scratch/" chk=000280419.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 000280419 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 3 13 15 30 15 31 32 6 7 10 16 8 11 17 9 12 18 9 13 19 20 21 14 22 23 14 24 25 13 26 27 28 29 1.2096 1.3869 1.2924 1.4389 1.0291 1.4265 1.0159 1.0085 1.5731 1.5609 1.5349 1.1083 1.5613 1.5339 1.1079 1.5609 1.5566 1.0948 1.5594 1.532 1.0974 1.096 1.0966 1.5414 1.1018 1.1046 1.5404 1.1037 1.1057 1.5231 1.1017 1.1016 1.1044 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 15 15 15 31 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 12 6 6 6 9 9 13 7 7 7 8 8 20 5 5 5 14 14 22 6 6 6 14 14 24 7 7 7 13 13 26 2 2 8 10 10 10 11 11 28 1 1 3 2 3 3 3 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 14 14 14 14 14 14 15 15 15 13 15 30 30 31 32 32 7 10 16 10 16 16 8 11 17 11 17 17 9 12 18 12 18 18 9 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 8 12 12 11 28 29 28 29 29 3 4 4 120.3804 114.5619 119.0572 117.5444 114.5634 120.2157 112.6587 103.249 107.0952 110.7246 116.8939 108.7524 109.8892 103.1287 107.474 110.9879 116.1187 108.7179 110.1952 100.8014 110.2026 113.8973 100.9188 116.0289 113.6021 101.1133 108.0357 114.495 100.0246 116.7863 114.6197 94.184 114.0812 113.9572 113.6442 113.7278 107.1209 107.2579 112.0095 109.9691 111.4698 110.2022 105.9595 107.2528 110.2999 111.7067 110.5625 111.1718 105.8921 101.9074 111.1999 112.3522 111.8097 112.1762 107.4411 120.7192 132.5885 106.6901 107.4874 110.5957 111.2355 110.0426 111.1979 106.3137 126.7631 121.0304 112.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 13 13 3 3 2 2 30 30 31 31 32 32 7 7 7 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 11 11 11 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 12 12 12 18 18 18 5 5 5 9 9 9 18 18 18 6 6 6 13 13 13 19 19 19 6 6 9 9 19 19 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 2 2 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 3 13 13 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 30 8 12 1 4 1 4 1 3 1 3 8 11 17 8 11 17 8 11 17 9 12 18 9 12 18 9 12 18 14 22 23 14 22 23 14 22 23 9 13 19 9 13 19 9 13 19 14 24 25 14 24 25 14 24 25 8 20 21 8 20 21 8 20 21 13 26 27 13 26 27 13 26 27 7 20 21 7 20 21 7 20 21 2 12 2 12 2 12 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 2 8 2 8 2 8 168.0448 21.3678 176.4771 -4.1264 5.7885 -174.2473 152.9956 -27.0401 11.9701 -167.9965 151.1139 -28.8526 0.5958 -122.5889 116.8536 124.555 1.3703 -119.1873 -115.6488 121.1665 0.609 -36.2031 69.7994 -161.1741 -153.4638 -47.4613 81.5652 81.434 -172.5635 -43.537 -12.2678 -134.8812 107.5755 102.8729 -19.7406 -137.2839 -132.5981 104.7885 -12.7549 35.2834 -69.2251 161.7391 152.5257 48.0171 -81.0187 -82.5789 172.9126 43.8767 10.0629 -110.4021 132.114 -104.7436 134.7914 17.3075 131.1199 10.6549 -106.829 56.7971 -61.4423 175.092 -56.4598 -174.6992 61.835 -179.6898 62.0708 -61.3949 -69.0294 171.6928 51.2225 36.8944 -82.3834 157.1463 161.7844 42.5065 -77.9637 -56.5123 62.0844 -174.9948 54.2897 172.8865 -64.1927 178.5633 -62.84 60.0808 -108.8812 71.5827 145.8463 -33.6898 20.0843 -159.4518 18.665 -101.4843 140.6135 141.6126 21.4632 -96.4389 -101.0292 138.8215 20.9193 -17.7772 102.7223 -139.7491 102.5209 -136.9796 -19.451 -140.1617 -19.6622 97.8665 178.6596 -1.882 -62.4949 116.9634 58.2844 -122.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 39147 LenC2= 7229 LenP2D= 24621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.66D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00383 0.00456 0.00630 0.01091 0.01263 0.01290 0.01357 0.01541 0.01612 0.01664 0.02172 0.02850 0.03104 0.03290 0.03807 0.03952 0.04068 0.04398 0.04456 0.04681 0.04886 0.05016 0.05043 0.05263 0.05377 0.05453 0.05509 0.05663 0.05746 0.05871 0.05991 0.06474 0.06738 0.07049 0.07184 0.07269 0.07374 0.07699 0.07763 0.08327 0.09413 0.10043 0.10965 0.11146 0.12062 0.13192 0.15776 0.16133 0.16242 0.19300 0.21416 0.21983 0.22275 0.23414 0.24038 0.24223 0.25028 0.25132 0.25726 0.26073 0.26445 0.26596 0.27664 0.28126 0.28553 0.28795 0.30314 0.32791 0.32833 0.33077 0.33188 0.33282 0.33407 0.33485 0.33503 0.33621 0.33703 0.33971 0.34109 0.34203 0.34327 0.38478 0.41256 0.42989 0.45388 0.46846 0.48557 0.68256 0.91305 RFO step: Lambda=-4.53040141D-07. 1 2 0.00082889 0.00000098 0.00003233 0.00003232 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 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 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 D114 2.37519 2.63619 2.47395 2.67072 1.94379 2.64726 1.92124 1.92359 2.99733 2.96288 2.94024 2.09043 2.97624 2.93420 2.09063 2.95161 2.94747 2.08349 2.95276 2.87076 2.07757 2.08718 2.08782 2.94180 2.09183 2.09167 2.93838 2.09140 2.08780 2.91010 2.09896 2.09188 2.08899 2.08867 2.04441 2.08732 2.10413 2.09173 2.03001 2.17276 2.07771 1.80043 1.85119 1.93894 2.07076 1.87545 1.92289 1.79322 1.86430 1.94496 2.05145 1.87254 1.93325 1.76031 1.93697 1.98264 1.76049 2.02773 1.97394 1.75151 1.89980 1.99121 1.75264 2.05964 1.98143 1.64583 1.97251 1.98091 1.96686 1.98119 1.90707 1.85429 1.96818 1.90586 1.96749 1.90622 1.86119 1.84944 1.91214 1.95558 1.91480 1.95464 1.87727 1.76410 1.92418 1.97502 1.94269 1.98182 1.87585 2.13374 2.27932 1.87011 1.82973 1.93823 1.95696 1.91855 1.95814 1.86355 2.18037 2.14052 1.96226 -3.12709 0.00972 3.14134 -0.00544 0.07141 -3.07957 -3.06543 0.06678 0.01426 -3.11820 -3.04726 0.10347 -0.01960 -2.18909 1.98040 2.16949 0.00000 -2.11369 -2.02421 2.08947 -0.02422 -0.61349 1.24025 -2.79570 -2.65276 -0.79902 1.44822 1.43635 -2.99309 -0.74586 -0.33261 -2.49624 1.72124 1.67960 -0.48403 -2.54973 -2.43255 1.68701 -0.37870 0.64500 -1.18534 2.86506 2.68530 0.85497 -1.37782 -1.40701 3.04584 0.81305 0.33253 -1.73197 2.46913 -1.66895 2.54973 0.46765 2.45366 0.38915 -1.69293 0.99848 -1.04163 3.05738 -0.99264 -3.03276 1.06626 -3.13334 1.10973 -1.07444 -1.18981 3.03684 0.93552 0.66381 -1.39273 2.78914 2.84148 0.78495 -1.31637 -1.00868 1.03610 -3.06736 0.93849 2.98328 -1.12018 3.10070 -1.13770 1.04203 -1.87924 1.26648 2.57440 -0.56307 0.35906 -2.77841 0.54009 -1.53103 2.66891 2.70415 0.63304 -1.45021 -1.51352 2.69855 0.61530 -0.53820 1.54615 -2.66626 1.52453 -2.67430 -0.60353 -2.67540 -0.59105 1.47972 3.08617 -0.06002 -1.15400 1.98300 0.96560 -2.18058 -0.00017 -0.00018 0.00001 0.00012 0.00001 -0.00011 -0.00011 -0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00012 -0.00007 0.00012 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00014 0.00024 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00028 -0.00006 0.00002 0.00004 -0.00031 -0.00007 -0.00007 0.00009 -0.00004 0.00003 -0.00001 -0.00022 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00008 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00006 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00017 -0.00044 0.00049 -0.00093 0.00091 -0.00054 0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00009 0.00004 -0.00004 0.00012 -0.00002 -0.00001 -0.00007 0.00001 0.00002 0.00002 0.00002 -0.00005 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0.00012 -0.00017 0.00011 0.00002 0.00000 -0.00003 0.00004 -0.00011 0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00006 0.00004 0.00001 0.00001 -0.00003 -0.00010 -0.00003 0.00013 0.00051 -0.00171 0.00017 0.00007 -0.00070 -0.00045 0.00151 0.00175 0.00024 0.00001 0.00246 0.00223 0.00010 -0.00013 -0.00003 0.00021 -0.00002 0.00008 0.00015 -0.00008 0.00002 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00005 -0.00010 -0.00009 -0.00006 -0.00006 -0.00029 -0.00027 -0.00007 -0.00030 -0.00028 -0.00005 -0.00028 -0.00026 -0.00006 -0.00002 -0.00004 0.00002 0.00006 0.00004 0.00000 0.00004 0.00002 0.00010 0.00035 0.00034 -0.00001 0.00023 0.00023 0.00002 0.00027 0.00026 0.00008 0.00012 0.00007 -0.00004 0.00000 -0.00005 0.00002 0.00006 0.00001 -0.00010 0.00003 0.00004 -0.00007 0.00006 0.00007 -0.00013 0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00013 0.00007 0.00011 0.00001 -0.00005 -0.00002 -0.00025 -0.00017 -0.00026 -0.00018 -0.00020 -0.00013 0.00011 0.00011 0.00009 0.00029 0.00030 0.00027 0.00032 0.00033 0.00030 -0.00012 -0.00010 -0.00012 -0.00034 -0.00032 -0.00034 -0.00036 -0.00034 -0.00036 0.00024 0.00015 0.00016 0.00007 0.00014 0.00006 -0.00011 -0.00036 -0.00001 0.00017 0.00002 -0.00029 -0.00017 -0.00011 0.00009 -0.00001 0.00006 -0.00001 -0.00013 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00007 0.00005 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00010 -0.00009 -0.00051 0.00059 -0.00049 0.00088 -0.00029 -0.00001 -0.00006 0.00006 0.00010 -0.00006 -0.00003 0.00000 -0.00011 0.00002 0.00017 0.00001 -0.00008 0.00000 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00023 0.00009 -0.00010 -0.00003 -0.00013 -0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00002 0.00002 0.00008 -0.00016 0.00020 -0.00018 0.00002 0.00003 -0.00018 0.00013 -0.00017 0.00020 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00008 0.00002 -0.00001 -0.00002 0.00003 -0.00016 0.00006 0.00005 0.00006 0.00004 -0.00004 -0.00032 -0.00046 0.00079 -0.00059 -0.00080 -0.00008 -0.00044 -0.00137 -0.00095 -0.00116 -0.00074 0.00044 0.00003 -0.00108 -0.00148 -0.00020 -0.00034 -0.00018 -0.00012 -0.00026 -0.00010 -0.00016 -0.00030 -0.00014 0.00014 0.00016 0.00015 0.00017 0.00018 0.00018 0.00018 0.00020 0.00020 -0.00005 -0.00037 -0.00033 -0.00005 -0.00037 -0.00034 -0.00008 -0.00039 -0.00036 0.00019 0.00025 0.00016 0.00013 0.00019 0.00011 0.00016 0.00023 0.00014 0.00048 0.00075 0.00083 0.00047 0.00074 0.00081 0.00038 0.00065 0.00073 -0.00002 0.00000 -0.00006 -0.00008 -0.00005 -0.00011 -0.00007 -0.00004 -0.00010 -0.00004 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00012 -0.00014 -0.00016 0.00009 0.00006 0.00005 -0.00017 -0.00020 -0.00021 -0.00043 -0.00015 -0.00040 -0.00012 -0.00022 0.00006 0.00033 0.00032 0.00029 0.00056 0.00055 0.00053 0.00059 0.00059 0.00056 -0.00050 -0.00050 -0.00048 -0.00078 -0.00077 -0.00076 -0.00080 -0.00080 -0.00078 0.00042 0.00010 0.00037 0.00006 0.00044 0.00012 2.37509 2.63583 2.47395 2.67089 1.94381 2.64696 1.92107 1.92348 2.99742 2.96287 2.94030 2.09042 2.97611 2.93420 2.09063 2.95163 2.94746 2.08350 2.95280 2.87081 2.07758 2.08718 2.08782 2.94176 2.09182 2.09170 2.93831 2.09145 2.08778 2.91014 2.09897 2.09188 2.08897 2.08866 2.04451 2.08723 2.10362 2.09232 2.02952 2.17364 2.07742 1.80041 1.85114 1.93900 2.07086 1.87540 1.92286 1.79322 1.86419 1.94498 2.05162 1.87255 1.93317 1.76031 1.93702 1.98261 1.76049 2.02774 1.97393 1.75146 1.90004 1.99130 1.75255 2.05961 1.98130 1.64582 1.97250 1.98096 1.96685 1.98114 1.90710 1.85431 1.96826 1.90570 1.96768 1.90604 1.86121 1.84947 1.91196 1.95571 1.91463 1.95484 1.87724 1.76406 1.92417 1.97499 1.94266 1.98190 1.87587 2.13373 2.27930 1.87015 1.82956 1.93829 1.95702 1.91861 1.95818 1.86351 2.18005 2.14006 1.96304 -3.12768 0.00891 3.14126 -0.00588 0.07004 -3.08052 -3.06659 0.06604 0.01470 -3.11816 -3.04834 0.10199 -0.01980 -2.18943 1.98022 2.16937 -0.00026 -2.11379 -2.02437 2.08918 -0.02435 -0.61335 1.24041 -2.79554 -2.65259 -0.79883 1.44840 1.43653 -2.99290 -0.74566 -0.33266 -2.49661 1.72091 1.67955 -0.48440 -2.55007 -2.43263 1.68661 -0.37906 0.64518 -1.18509 2.86522 2.68544 0.85516 -1.37772 -1.40685 3.04606 0.81319 0.33302 -1.73122 2.46996 -1.66848 2.55047 0.46847 2.45404 0.38980 -1.69220 0.99846 -1.04163 3.05732 -0.99272 -3.03281 1.06615 -3.13340 1.10969 -1.07454 -1.18985 3.03684 0.93554 0.66378 -1.39271 2.78917 2.84145 0.78497 -1.31634 -1.00880 1.03596 -3.06751 0.93858 2.98334 -1.12013 3.10053 -1.13790 1.04181 -1.87967 1.26633 2.57400 -0.56319 0.35884 -2.77835 0.54041 -1.53071 2.66921 2.70472 0.63359 -1.44968 -1.51293 2.69914 0.61587 -0.53871 1.54566 -2.66674 1.52375 -2.67507 -0.60428 -2.67621 -0.59184 1.47894 3.08658 -0.05992 -1.15363 1.98306 0.96604 -2.18046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000034 0.006858 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.415520e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 3 13 15 30 15 31 32 6 7 10 16 8 11 17 9 12 18 9 13 19 20 21 14 22 23 14 24 25 13 26 27 28 29 1.2569 1.395 1.3092 1.4133 1.0286 1.4009 1.0167 1.0179 1.5861 1.5679 1.5559 1.1062 1.575 1.5527 1.1063 1.5619 1.5597 1.1025 1.5625 1.5191 1.0994 1.1045 1.1048 1.5567 1.107 1.1069 1.5549 1.1067 1.1048 1.54 1.1107 1.107 1.1054 1.1053 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 15 15 15 31 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 12 6 6 6 9 9 13 7 7 7 8 8 20 5 5 5 14 14 22 6 6 6 14 14 24 7 7 7 13 13 26 2 2 8 10 10 10 11 11 28 1 1 3 2 3 3 3 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 14 14 14 14 14 14 15 15 15 13 15 30 30 31 32 32 7 10 16 10 16 16 8 11 17 11 17 17 9 12 18 12 18 18 9 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 8 12 12 11 28 29 28 29 29 3 4 4 117.136 119.5946 120.5577 119.8471 116.3109 124.4897 119.0442 103.1569 106.0655 111.093 118.646 107.4556 110.1735 102.7438 106.8165 111.4383 117.5396 107.2885 110.7669 100.8584 110.98 113.5972 100.8689 116.1804 113.0986 100.3539 108.8508 114.0882 100.4191 118.0089 113.5274 94.299 113.0167 113.4975 112.6928 113.5138 109.2673 106.2428 112.7684 109.1977 112.7287 109.2184 106.6381 105.9649 109.5574 112.0466 109.7098 111.9927 107.5599 101.0752 110.2474 113.1603 111.3077 113.5497 107.4784 122.2545 130.5955 107.1495 104.8357 111.0524 112.1258 109.9246 112.1932 106.7736 124.9259 122.6427 112.4291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 13 13 3 3 2 2 30 30 31 31 32 32 7 7 7 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 11 11 11 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 12 12 12 18 18 18 5 5 5 9 9 9 18 18 18 6 6 6 13 13 13 19 19 19 6 6 9 9 19 19 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 2 2 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 3 3 13 13 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 13 15 30 8 12 1 4 1 4 1 3 1 3 8 11 17 8 11 17 8 11 17 9 12 18 9 12 18 9 12 18 14 22 23 14 22 23 14 22 23 9 13 19 9 13 19 9 13 19 14 24 25 14 24 25 14 24 25 8 20 21 8 20 21 8 20 21 13 26 27 13 26 27 13 26 27 7 20 21 7 20 21 7 20 21 2 12 2 12 2 12 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 2 8 2 8 2 -179.1688 0.5567 179.9857 -0.3116 4.0912 -176.4464 -175.6363 3.8261 0.817 -178.6595 -174.5949 5.9285 -1.1227 -125.4258 113.4687 124.3029 -0.0002 -121.1057 -115.9789 119.7181 -1.3875 -35.1504 71.0613 -160.1818 -151.9919 -45.7802 82.9767 82.2966 -171.4917 -42.7348 -19.0571 -143.0242 98.6198 96.2341 -27.733 -146.0889 -139.3746 96.6583 -21.6977 36.9556 -67.9151 164.1556 153.8566 48.9859 -78.9434 -80.6158 174.5135 46.5843 19.0527 -99.2346 141.471 -95.6237 146.089 26.7946 140.5841 22.2968 -96.9976 57.2087 -59.6812 175.1751 -56.8743 -173.7641 61.0922 -179.527 63.5831 -61.5606 -68.1712 173.998 53.6014 38.0335 -79.7973 159.8061 162.8051 44.9743 -75.4223 -57.7934 59.3642 -175.7465 53.7715 170.9291 -64.1816 177.6569 -65.1856 59.7037 -107.6723 72.564 147.5021 -32.2616 20.5727 -159.1911 30.9448 -87.7213 152.9175 154.9366 36.2705 -83.0907 -86.7184 154.6155 35.2544 -30.8368 88.5881 -152.7656 87.3492 -153.2259 -34.5795 -153.2894 -33.8645 84.7819 176.8245 -3.4386 -66.1194 113.6175 55.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757114 0.000000 2.369939 1.386906 0.000000 2.297140 3.629867 2.378381 0.000000 6.821448 4.105097 4.980836 7.317988 0.000000 5.955275 3.415396 4.557466 6.898653 1.573064 0.000000 6.409788 3.676345 4.448367 6.733804 1.560916 2.456923 0.000000 5.011780 2.457669 3.744336 6.069719 2.455209 1.561339 2.285495 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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 1.13245 0.85924 0.97569 0.82096 1.27393 1.05624 1.08292 0.41024 0.37281 0.21818 1.15984 0.83008 0.89816 0.76900 0.91387 0.88785 1.09013 -0.02002 0.24351 0.16689 1.15926 0.83106 0.83572 0.73249 0.93772 1.18973 0.94458 0.14862 0.47742 0.15594 1.15920 0.83122 0.83112 0.74193 0.96653 1.17179 0.98377 0.21676 0.53196 0.19738 1.17436 0.81407 0.72255 0.58282 0.90237 0.86134 0.84328 0.20005 0.03262 0.02045 1.17437 0.81405 0.72357 0.58090 0.85995 0.86274 0.88167 0.11086 0.02915 0.14350 1.17438 0.81407 0.72577 0.58306 0.85158 0.86544 0.88263 0.06381 0.08308 0.13521 1.17435 0.81401 0.72559 0.62433 0.86210 0.84461 0.91068 0.04685 0.05921 0.22704 1.17432 0.81414 0.72391 0.64844 0.90873 0.89289 0.85293 0.24719 0.15403 0.11190 1.17428 0.81419 0.72485 0.63071 0.89891 0.86861 0.90110 0.19091 0.11191 0.19361 1.17427 0.81418 0.72379 0.64073 0.92785 0.86900 0.87583 0.23802 0.11188 0.12187 1.17423 0.81414 0.71965 0.66202 0.87149 0.92513 0.89193 0.14652 0.22780 0.14511 1.17440 0.81397 0.76048 0.38315 0.87731 0.78655 0.89296 -0.03390 0.18657 0.08133 1.17431 0.81423 0.72716 0.60785 0.89648 0.90565 0.85671 0.17700 0.21460 0.08883 1.17451 0.81449 0.79977 0.12950 0.84672 0.77957 0.86707 0.13451 0.15260 0.05670 0.51994 0.23102 0.51983 0.22374 0.52221 0.23616 0.51675 0.20568 0.51849 0.24627 0.51819 0.24460 0.51795 0.26443 0.51743 0.26298 0.51833 0.26180 0.51241 0.22651 0.51179 0.25008 0.51346 0.25240 0.51797 0.26271 0.51781 0.24955 0.49631 0.21607 0.49377 0.18087 0.50326 0.20654 2.0523 -0.3824 4.8831 5.3106 -85.6932 -88.3935 -89.5063 6.2113 -17.1710 -0.3716 2.1711 -0.5291 -1.6420 6.2113 -17.1710 -0.3716 -44.6485 -0.0842 -2.5055 -2.6377 -33.9458 50.2384 1.5323 -1.3415 -4.6081 7.2893 -2918.8422 -835.1254 -562.1426 210.0909 -257.9191 25.7579 17.2079 -73.2742 8.1982 -681.7511 -667.8711 -234.4699 -36.3056 -9.8515 28.8955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828843 0.000000 2.368788 1.395011 0.000000 2.332747 3.638112 2.338926 0.000000 6.805630 4.115226 4.947169 7.158170 0.000000 6.006226 3.447322 4.584560 6.858292 1.586120 0.000000 6.477574 3.689680 4.384717 6.579525 1.567888 2.471064 0.000000 5.181584 2.478800 3.738716 6.067821 2.469491 1.574960 2.290639 0.000000 6.349981 3.565021 4.583239 6.871135 2.412583 2.409690 1.561927 1.562534 0.000000 6.839613 4.480961 5.016234 6.969288 1.555910 2.510483 2.686651 3.573949 3.836383 0.000000 5.559604 3.500537 4.452938 6.488207 2.520257 1.552711 3.590735 2.674469 3.831653 2.465925 0.000000 5.194754 2.590197 2.948393 5.050875 2.577248 3.038633 1.559733 2.461483 2.406476 3.075942 3.675171 0.000000 4.132072 1.309159 2.307794 4.644157 2.936547 2.516824 2.393126 1.519141 2.368093 3.557286 3.018873 1.539960 0.000000 5.711112 3.740528 4.258979 6.089859 2.489831 2.481295 3.478177 3.454090 4.299757 1.556733 1.554924 3.318687 3.224540 0.000000 1.256898 2.427091 1.413285 1.400868 6.262101 5.737984 5.785536 4.905574 5.881177 6.229025 5.391957 4.361463 3.601020 5.260931 0.000000 7.866869 5.145082 6.024617 8.249305 1.106206 2.236593 2.173130 3.201650 2.801087 2.198108 3.273659 3.509537 3.931235 3.361256 7.348367 0.000000 6.811489 4.335474 5.569297 7.850935 2.241075 1.106313 3.186479 2.177166 2.778728 3.278447 2.202948 4.018451 3.455443 3.365090 6.667246 2.388711 0.000000 7.384239 4.650866 5.177913 7.239884 2.248963 3.458393 1.102537 3.343554 2.274810 3.184131 4.568038 2.235543 3.387649 4.269992 6.590783 2.459417 4.045447 0.000000 5.035688 2.685168 4.061819 6.290023 3.467265 2.258892 3.348300 1.099403 2.294262 4.544051 3.144701 3.431122 2.202245 4.215709 5.011146 4.086246 2.489956 4.358463 0.000000 7.297742 4.541617 5.640566 7.946853 2.657861 2.643925 2.237979 2.234501 1.104486 4.208572 4.191941 3.421972 3.376433 4.826121 6.912305 2.612779 2.572062 2.696084 2.724871 0.000000 6.320583 3.689177 4.575719 6.735822 3.433186 3.432906 2.244179 2.244921 1.104829 4.770979 4.767849 2.673293 2.670163 5.179871 5.818419 3.825580 3.804599 2.691692 2.706439 1.801625 0.000000 7.039694 4.763881 5.025390 6.796305 2.231433 3.423848 2.816789 4.193341 4.238404 1.106951 3.429075 2.978164 3.859666 2.231672 6.258383 2.821834 4.263625 3.030483 5.237385 4.728853 5.020669 0.000000 7.794895 5.498447 6.078407 7.992340 2.186004 3.075286 3.536996 4.388174 4.597793 1.106865 2.924137 4.148755 4.586041 2.186996 7.246330 2.334558 3.551027 3.887315 5.285366 4.749351 5.601980 1.775424 0.000000 6.445233 4.557597 5.521742 7.484618 3.094385 2.187746 4.405784 3.533408 4.596881 2.935797 1.106723 4.703895 4.094489 2.191660 6.381586 3.552646 2.350041 5.303693 3.865891 4.736296 5.601497 3.991125 2.984582 0.000000 4.678412 2.992887 3.972686 5.889695 3.416623 2.217962 4.189657 2.777081 4.207116 3.416439 1.104814 3.953978 2.928441 2.219250 4.699889 4.249367 2.818665 5.245105 2.946109 4.684833 4.989268 4.255019 3.975522 1.784165 0.000000 5.371971 3.006776 3.086917 4.943361 3.541325 4.032457 2.205804 3.178184 2.807860 4.101093 4.754860 1.110723 2.201879 4.399644 4.434634 4.346235 4.936698 2.503544 4.010499 3.843003 2.630656 3.838645 5.152965 5.794254 4.944756 0.000000 5.264445 2.983700 2.986113 4.827560 2.818918 3.465826 2.239713 3.275662 3.400223 2.714298 3.704468 1.106978 2.226901 2.895325 4.324869 3.793972 4.526015 2.727319 4.256155 4.334045 3.767824 2.341650 3.795490 4.702384 4.032330 1.788207 0.000000 4.845393 3.034762 3.288340 5.015791 2.980051 2.965751 3.490593 3.449326 4.336982 2.209475 2.193474 2.836049 2.740683 1.105444 4.271620 4.005876 3.997451 4.297033 4.206904 5.076986 5.036860 2.465758 3.078800 3.067827 2.421209 3.816784 2.263398 0.000000 6.206991 4.612480 4.990252 6.554597 3.435535 3.427853 4.528860 4.506505 5.387841 2.222874 2.222110 4.351007 4.263837 1.105276 5.818122 4.154043 4.161721 5.240719 5.186232 5.855856 6.283705 2.757297 2.419980 2.424715 2.756779 5.401985 3.779429 1.774501 0.000000 3.269008 2.112613 1.028608 2.493482 4.828259 4.803272 4.124653 4.049476 4.610251 4.793420 4.758475 2.576028 2.530554 4.268067 2.121887 5.888784 5.851366 4.750419 4.588424 5.698709 4.578310 4.584303 5.879347 5.844622 4.490498 2.553176 2.407199 3.246727 5.001434 0.000000 2.533775 4.468322 3.260860 1.016674 8.104472 7.721464 7.571627 6.937022 7.808986 7.878407 7.260495 6.053425 5.562590 6.905953 2.063639 9.201438 8.686440 8.251125 7.067461 8.872933 7.658976 7.728898 8.875159 8.210788 6.576189 5.948321 5.824287 5.846682 7.286605 3.506158 0.000000 3.262273 3.951761 2.561822 1.017921 7.075567 7.001036 6.383113 6.230687 6.838376 6.844449 6.728605 4.823862 4.734585 6.148209 2.147913 8.143906 8.040483 6.910589 6.599423 7.936194 6.666442 6.517162 7.881238 7.758057 6.278365 4.585974 4.507797 5.048855 6.636794 2.289120 1.753464 0.000000 1.1319382 0.3558970 0.3347148 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 39147 LenC2= 7248 LenP2D= 24659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.62D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.583002108257 -667.487508413467 0.095493694791 -667.835933865688 -0.348425452221 -667.846635214950 -0.010701349263 -667.927298978599 -0.080663763649 -667.940727530622 -0.013428552023 -667.941716001174 -0.000988470552 -667.941787959934 -0.000071958760 -667.941793404339 -0.000005444405 -667.941868461486 -0.000075057147 -667.941868150156 0.000000311329 -667.941868781591 -0.000000631435 -667.941868879335 -0.000000097744 -667.941868897470 -0.000000018135 -667.941868898067 -0.000000000598 -667.941868898193 -0.000000000126 -667.941868898204 -0.000000000011 -667.941868898 17 6.651026463379e+02 -3.634252144559e+03 1.262271326551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.07441744e-01 -1.50467223e-01 1.92115365e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 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 -0.009020128 0.004138658 -0.063025104 -0.003985230 -0.009000394 -0.012441060 -0.012921635 0.009459864 -0.001561222 0.008652468 -0.002778454 -0.005121209 0.004578157 0.005826526 0.000584181 0.003985545 0.003062509 -0.004956707 -0.000659928 0.003356086 -0.005723225 -0.002066478 0.007827531 0.002575084 -0.001204423 -0.001345515 0.001470330 0.007331836 -0.005384408 0.005556814 -0.003506884 -0.007718212 -0.009725564 0.001654467 -0.004170801 0.004703389 0.014365601 0.005784847 -0.009054389 -0.007321276 -0.008090910 0.004763580 0.002280654 -0.006849980 0.066596491 -0.001896562 0.001929734 0.000583826 -0.001425726 0.002009152 0.000603437 0.002067310 0.001802929 0.004073282 -0.002672750 -0.001292081 -0.000450132 0.006241584 -0.002133825 -0.002248819 -0.005041591 0.003672002 0.001845776 0.000276197 0.000463957 0.003319142 0.000905802 -0.000681091 -0.000440751 0.002151893 -0.000955661 -0.000158235 0.000507377 0.000806748 -0.000089449 -0.001525011 0.004344180 0.002436562 -0.001244495 -0.001711484 0.003181123 -0.001535101 0.000399332 0.000606381 -0.000547065 -0.002450008 0.000855097 -0.001470757 -0.002717924 0.004043101 -0.004078041 0.004286248 -0.005679580 0.007124193 -0.001889555 0.012877850 0.066596491 0.010563612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.953821092129 -667.953845186246 -0.000024094117 -667.953840033593 0.000005152654 -667.953845862021 -0.000005828428 -667.953812185383 0.000033676638 -667.953812461416 -0.000000276033 -667.953812369598 0.000000091818 -667.953812495757 -0.000000126159 -667.953812503944 -0.000000008186 -667.953812504068 -0.000000000125 -667.953812504100 -0.000000000031 -667.953812504093 0.000000000007 -667.953812504 12 6.646573865003e+02 -3.630693287099e+03 1.260750935977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.718898 -14.049170 -14.027192 -14.015492 -10.022732 -9.934937 -9.911738 -9.910845 -9.904033 -9.898766 -9.897825 -9.897140 -9.889960 -9.886134 -9.881654 -0.958294 -0.907645 -0.828320 -0.807052 -0.752090 -0.723109 -0.672748 -0.645092 -0.613461 -0.603489 -0.560534 -0.532668 -0.520980 -0.507809 -0.494739 -0.483971 -0.458258 -0.445949 -0.434937 -0.422580 -0.392101 -0.386937 -0.377682 -0.370613 -0.354940 -0.342276 -0.335000 -0.324864 -0.311404 -0.309375 -0.308136 -0.287586 -0.280360 -0.276894 -0.271487 -0.265154 -0.262969 -0.220682 -0.217694 -0.201105 -0.192538 -0.034656 0.025422 0.026682 0.068302 0.077235 0.085681 0.095234 0.099271 0.103395 0.108900 0.117787 0.121417 0.128853 0.142566 0.148128 0.149156 0.152059 0.156343 0.160668 0.176497 0.177109 0.184210 0.193280 0.196914 0.199553 0.205052 0.224844 0.228250 0.242592 0.247580 0.248695 0.255819 0.267033 0.272796 0.288782 0.297026 0.304501 0.311518 0.317790 0.327036 0.337137 0.338393 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1.398506 1.479725 1.451686 1.554807 1.737993 1.556400 1.360836 1.394181 1.385090 1.235131 1.233913 1.613114 0.971656 1.029580 1.127121 1.312523 1.034365 1.222585 1.249076 2.382545 1.266038 1.163854 1.291114 1.296721 1.443028 1.290468 1.300690 1.414084 1.340488 1.351063 1.256805 1.965705 1.928374 2.384393 1.805251 1.884843 2.317441 1.419793 1.308077 1.148833 1.179229 1.310456 1.232355 1.504058 1.174459 1.150160 1.306329 1.210065 1.484357 1.471022 1.392590 1.375630 1.381011 1.432462 1.353332 1.700181 1.775841 1.407998 1.448511 1.295869 1.524456 1.461787 1.322010 1.398359 1.284646 1.292192 1.225430 1.478447 1.645723 1.352331 1.514195 1.326376 1.481791 1.906473 1.410501 1.637941 1.543532 1.686020 1.615677 1.710999 1.507792 1.992074 2.335945 2.355135 2.488866 2.558782 2.658187 2.444350 2.415002 2.120176 2.527405 2.255442 1.910500 2.068102 1.859640 2.614115 2.957268 1.953909 1.976851 2.214458 2.113174 1.794929 2.021092 2.063698 2.206955 1.857702 1.854846 1.785890 1.874018 2.037524 1.976834 2.394551 2.646913 2.731447 2.754025 2.699563 2.783866 2.971980 2.981896 3.063198 2.970423 3.063634 2.976183 3.012503 2.951003 2.924271 3.035096 3.102547 2.855624 2.754675 2.723762 2.810038 2.749559 2.841080 2.846723 2.772631 2.854346 2.729278 2.884534 3.248623 2.838875 2.917611 3.316445 3.199068 2.955724 3.148560 3.972178 5.076798 57.397364 57.423403 57.417650 57.418549 57.418306 57.399173 57.386427 57.407647 57.377353 57.379745 57.364509 80.073893 80.079970 80.058870 105.847553 6.646573865003D+02 PT2939.100S 2018-03-24T22:09:49.000+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 O N 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 -0.202660 0.060699 -0.412509 -0.631681 -0.153907 -0.180751 -0.179015 -0.288771 -0.528476 -0.509086 -0.497422 -0.578026 0.077176 -0.462826 0.244570 0.249041 0.256429 0.241635 0.277570 0.235236 0.237215 0.217618 0.219592 0.219872 0.261077 0.238130 0.234140 0.219315 0.232635 0.287621 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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 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 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 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 N 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 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 1.13253 0.85920 0.97665 0.84041 1.26147 1.06956 1.05028 0.42827 0.38782 0.24860 1.15993 0.83001 0.90273 0.79376 0.90171 0.88869 1.07028 -0.01361 0.24445 0.17203 1.15917 0.83118 0.82983 0.70287 0.95872 1.19858 0.93907 0.16417 0.47532 0.15773 1.15909 0.83139 0.82011 0.72122 0.99217 1.19221 0.96521 0.26009 0.53392 0.17829 1.17439 0.81408 0.72109 0.59834 0.90177 0.85449 0.83861 0.18281 0.03547 0.02290 1.17440 0.81405 0.72252 0.60041 0.85808 0.85598 0.87445 0.11972 0.03653 0.11683 1.17439 0.81407 0.72481 0.59098 0.84701 0.86174 0.88352 0.06260 0.08202 0.14311 1.17435 0.81402 0.72466 0.63330 0.86006 0.84333 0.91402 0.04404 0.06513 0.22448 1.17434 0.81414 0.72365 0.65266 0.90704 0.88893 0.84832 0.25114 0.15826 0.10340 1.17432 0.81420 0.72399 0.64424 0.88966 0.86299 0.89806 0.16672 0.11640 0.19956 1.17431 0.81419 0.72388 0.64812 0.92115 0.86174 0.87393 0.22304 0.11143 0.12727 1.17426 0.81415 0.71839 0.67265 0.87121 0.91917 0.88396 0.15129 0.22915 0.14460 1.17442 0.81398 0.76088 0.38465 0.87693 0.78586 0.88396 -0.06264 0.20053 0.05897 1.17433 0.81424 0.72587 0.62723 0.89099 0.90803 0.84695 0.15626 0.22771 0.08116 1.17451 0.81457 0.79856 0.10340 0.84066 0.78355 0.86191 0.13813 0.15015 0.04890 0.52042 0.24194 0.52008 0.23229 0.51902 0.24552 0.51550 0.21005 0.51507 0.25176 0.51464 0.24860 0.51486 0.27114 0.51547 0.27412 0.51597 0.27546 0.51180 0.23557 0.50826 0.25900 0.51204 0.25917 0.51804 0.25842 0.51557 0.25905 0.49758 0.21431 0.48774 0.17005 0.49488 0.20837 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 O N 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 -0.254771 0.050029 -0.416631 -0.653689 -0.143943 -0.172972 -0.184262 -0.297379 -0.521885 -0.490153 -0.479062 -0.578812 0.122457 -0.452782 0.285642 0.237641 0.247628 0.235455 0.274449 0.233169 0.236757 0.213996 0.210405 0.208561 0.252630 0.232748 0.228795 0.223532 0.225384 0.288106 0.342208 0.296746 0.00000 9.31364611e-01 4.30024473e-01 2.22539793e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3673 1.0930 5.6564 6.2284 -86.2414 -89.7283 -88.3456 -1.0875 -20.8376 -0.0739 1.8637 -1.6232 -0.2405 -1.0875 -20.8376 -0.0739 -42.7157 8.1794 3.5294 3.1443 1.8490 68.4002 -4.9275 7.3509 -4.2443 4.2039 -2835.5344 -850.3913 -567.0154 15.5735 -325.9100 -32.2034 4.2839 -63.3158 -0.9008 -692.3345 -625.0396 -244.9293 -23.2994 0.9553 -14.2721 0 -667.9538125 6.016E-9 4.771E-5 1.3856175,-1.2068168,-0.1788007,-0.8085341,-15.4922358,-0.0549738 C01 [X(C11H17N3O1)] 0.9313646 0.4300245 2.2253979 @ 0.000026067 0.000040421 0.000173447 -0.000126227 -0.000018864 0.000151483 0.000127678 0.000025340 -0.000165438 0.000010434 -0.000003453 -0.000098631 0.000015004 0.000016324 0.000008811 -0.000024087 0.000041066 -0.000043570 0.000003166 -0.000000665 -0.000018835 0.000025939 -0.000050519 -0.000014282 -0.000007659 0.000007328 0.000000968 -0.000027823 -0.000002786 0.000012293 -0.000024435 0.000010582 0.000030266 -0.000002822 0.000007586 0.000007972 0.000010008 0.000011390 -0.000004985 0.000013484 -0.000006610 -0.000006894 -0.000173417 -0.000099059 0.000025588 -0.000004607 0.000011485 -0.000001963 -0.000005960 -0.000006377 -0.000009454 0.000004399 0.000008863 -0.000005063 -0.000023000 -0.000001429 -0.000004128 -0.000004072 -0.000001864 -0.000013705 -0.000013046 -0.000001811 -0.000016180 0.000020205 0.000011841 -0.000001799 0.000011381 0.000005349 -0.000019183 0.000017062 -0.000005169 0.000000133 0.000011940 -0.000009569 -0.000005963 -0.000002254 0.000010946 0.000000848 0.000006469 0.000004932 0.000000622 0.000007894 -0.000004532 0.000006551 0.000001859 0.000003482 0.000005657 0.000113449 0.000012294 -0.000008748 0.000107811 0.000016834 0.000034010 -0.000094838 -0.000033359 -0.000019826 190.13719999999995 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000280419 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23003.inp" -scrdir="/scratch/" chk=000280419-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 000280419 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000077 0.089859 0.013793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.595115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.3311447448 184 428 184 56 56 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 32 32 32 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 0 190.13719999999995 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828843 0.000000 2.368787 1.395011 0.000000 2.332746 3.638111 2.338925 0.000000 6.805631 4.115226 4.947169 7.158170 0.000000 6.006226 3.447322 4.584560 6.858291 1.586120 0.000000 6.477575 3.689680 4.384718 6.579524 1.567888 2.471064 0.000000 5.181584 2.478800 3.738716 6.067820 2.469491 1.574960 2.290639 0.000000 6.349981 3.565021 4.583239 6.871135 2.412583 2.409691 1.561927 1.562535 0.000000 6.839613 4.480961 5.016234 6.969288 1.555911 2.510484 2.686651 3.573949 3.836384 0.000000 5.559605 3.500537 4.452938 6.488207 2.520257 1.552711 3.590735 2.674469 3.831654 2.465925 0.000000 5.194753 2.590197 2.948393 5.050874 2.577249 3.038633 1.559733 2.461483 2.406477 3.075942 3.675172 0.000000 4.132071 1.309158 2.307794 4.644157 2.936548 2.516824 2.393127 1.519141 2.368093 3.557286 3.018873 1.539960 0.000000 5.711112 3.740528 4.258979 6.089859 2.489830 2.481295 3.478176 3.454089 4.299757 1.556733 1.554924 3.318686 3.224540 0.000000 1.256897 2.427091 1.413285 1.400868 6.262101 5.737983 5.785536 4.905574 5.881177 6.229025 5.391958 4.361463 3.601020 5.260931 0.000000 7.866868 5.145082 6.024616 8.249304 1.106206 2.236594 2.173130 3.201650 2.801087 2.198109 3.273660 3.509537 3.931235 3.361256 7.348367 0.000000 6.811490 4.335474 5.569297 7.850935 2.241075 1.106314 3.186479 2.177166 2.778728 3.278448 2.202948 4.018451 3.455443 3.365091 6.667247 2.388712 0.000000 7.384239 4.650866 5.177914 7.239884 2.248963 3.458394 1.102537 3.343554 2.274810 3.184131 4.568038 2.235544 3.387650 4.269992 6.590783 2.459416 4.045447 0.000000 5.035688 2.685168 4.061819 6.290023 3.467265 2.258892 3.348300 1.099402 2.294262 4.544051 3.144701 3.431122 2.202244 4.215708 5.011146 4.086246 2.489955 4.358462 0.000000 7.297742 4.541617 5.640567 7.946853 2.657861 2.643926 2.237979 2.234502 1.104486 4.208572 4.191942 3.421973 3.376434 4.826121 6.912305 2.612779 2.572062 2.696083 2.724871 0.000000 6.320583 3.689177 4.575720 6.735822 3.433186 3.432907 2.244179 2.244922 1.104829 4.770979 4.767850 2.673293 2.670164 5.179871 5.818420 3.825580 3.804599 2.691691 2.706440 1.801625 0.000000 7.039694 4.763881 5.025390 6.796305 2.231432 3.423847 2.816788 4.193341 4.238404 1.106950 3.429075 2.978164 3.859666 2.231672 6.258384 2.821833 4.263624 3.030483 5.237384 4.728852 5.020669 0.000000 7.794895 5.498446 6.078407 7.992339 2.186004 3.075286 3.536997 4.388174 4.597793 1.106865 2.924136 4.148755 4.586041 2.186996 7.246330 2.334558 3.551028 3.887315 5.285366 4.749352 5.601980 1.775424 0.000000 6.445233 4.557597 5.521742 7.484617 3.094384 2.187746 4.405784 3.533408 4.596881 2.935797 1.106722 4.703894 4.094489 2.191660 6.381586 3.552646 2.350042 5.303693 3.865891 4.736296 5.601497 3.991124 2.984581 0.000000 4.678412 2.992887 3.972686 5.889695 3.416623 2.217962 4.189657 2.777081 4.207116 3.416440 1.104814 3.953978 2.928442 2.219250 4.699890 4.249367 2.818665 5.245106 2.946109 4.684834 4.989269 4.255019 3.975521 1.784165 0.000000 5.371971 3.006777 3.086918 4.943361 3.541325 4.032457 2.205804 3.178185 2.807860 4.101093 4.754860 1.110724 2.201879 4.399644 4.434635 4.346234 4.936698 2.503544 4.010499 3.843003 2.630656 3.838645 5.152965 5.794254 4.944757 0.000000 5.264444 2.983700 2.986113 4.827559 2.818919 3.465826 2.239713 3.275662 3.400223 2.714298 3.704468 1.106977 2.226901 2.895325 4.324869 3.793972 4.526016 2.727319 4.256154 4.334045 3.767824 2.341650 3.795491 4.702384 4.032330 1.788207 0.000000 4.845393 3.034761 3.288340 5.015790 2.980052 2.965752 3.490594 3.449326 4.336983 2.209475 2.193475 2.836049 2.740683 1.105444 4.271620 4.005876 3.997451 4.297034 4.206904 5.076986 5.036861 2.465758 3.078799 3.067827 2.421209 3.816784 2.263398 0.000000 6.206992 4.612480 4.990252 6.554597 3.435535 3.427852 4.528860 4.506504 5.387841 2.222873 2.222110 4.351007 4.263837 1.105276 5.818123 4.154042 4.161721 5.240719 5.186231 5.855856 6.283705 2.757297 2.419979 2.424714 2.756779 5.401985 3.779430 1.774501 0.000000 3.269007 2.112613 1.028608 2.493481 4.828260 4.803273 4.124654 4.049476 4.610251 4.793420 4.758476 2.576029 2.530555 4.268068 2.121887 5.888784 5.851367 4.750420 4.588424 5.698710 4.578310 4.584304 5.879348 5.844623 4.490499 2.553177 2.407199 3.246728 5.001435 0.000000 2.533775 4.468322 3.260860 1.016674 8.104472 7.721464 7.571628 6.937021 7.808986 7.878407 7.260495 6.053424 5.562590 6.905953 2.063640 9.201438 8.686441 8.251126 7.067461 8.872933 7.658976 7.728899 8.875159 8.210789 6.576189 5.948322 5.824286 5.846682 7.286606 3.506157 0.000000 3.262273 3.951761 2.561822 1.017921 7.075567 7.001036 6.383113 6.230687 6.838376 6.844448 6.728605 4.823862 4.734584 6.148209 2.147914 8.143906 8.040484 6.910590 6.599423 7.936194 6.666442 6.517162 7.881238 7.758057 6.278366 4.585974 4.507797 5.048855 6.636794 2.289119 1.753465 0.000000 C11H17N3O 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 0 190.13719999999995 AuxInfo=1/0/N:14,10,11,9,12,7,5,6,8,13,15,4,2,3,1/CRV:10.3,11.3,13.2,15.1/rA:32O1N2NNCCCCCCCCC3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s6;s7;s2s8s12;s10s11;s1s3s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1319382 0.3558970 0.3347148 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= 39147 LenC2= 7248 LenP2D= 24659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.62D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -667.600086366595 -667.433371180434 0.166715186162 -667.828226813951 -0.394855633517 -667.880145340455 -0.051918526504 -667.926873206511 -0.046727866056 -667.951572474551 -0.024699268040 -667.953685101232 -0.002112626681 -667.953844658760 -0.000159557528 -667.953853644191 -0.000008985431 -667.953812618632 0.000041025560 -667.953810912851 0.000001705780 -667.953813208625 -0.000002295774 -667.953813198512 0.000000010113 -667.953813226621 -0.000000028108 -667.953813228060 -0.000000001440 -667.953813228224 -0.000000000163 -667.953813228227 -0.000000000004 -667.953813228236 -0.000000000009 -667.953813228 18 6.646574059114e+02 -3.630693129419e+03 1.260750765535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.54D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 6.86D+01 1.92D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 1.07D-01 3.35D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 7.01D-05 7.22D-04. 56 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 5.90D-09 5.49D-06. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 3.21D-13 4.42D-08. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 2.80D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.306 10.449 114.857 2.269 -2.746 124.748 287.531 27.196 180.724 -4.492 -11.846 236.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.200S 2018-03-24T22:17:56.000+01:00 -18.71890 -14.04918 -14.02720 -14.01550 -10.02273 -9.93494 -9.91174 -9.91085 -9.90403 -9.89877 -9.89782 -9.89714 -9.88996 -9.88613 -9.88164 -0.95830 -0.90765 -0.82832 -0.80705 -0.75209 -0.72311 -0.67275 -0.64509 -0.61346 -0.60349 -0.56054 -0.53267 -0.52098 -0.50781 -0.49474 -0.48397 -0.45826 -0.44595 -0.43494 -0.42258 -0.39210 -0.38694 -0.37768 -0.37061 -0.35494 -0.34228 -0.33500 -0.32487 -0.31140 -0.30938 -0.30814 -0.28759 -0.28036 -0.27689 -0.27149 -0.26515 -0.26297 -0.22069 -0.21770 -0.20111 -0.19254 -0.03466 0.02542 0.02668 0.06830 0.07724 0.08568 0.09523 0.09928 0.10340 0.10890 0.11779 0.12142 0.12885 0.14257 0.14813 0.14916 0.15206 0.15634 0.16067 0.17650 0.17711 0.18421 0.19328 0.19692 0.19955 0.20505 0.22484 0.22825 0.24259 0.24758 0.24869 0.25581 0.26703 0.27280 0.28878 0.29703 0.30449 0.31152 0.31779 0.32703 0.33713 0.33839 0.36696 0.37864 0.38515 0.38658 0.40633 0.40954 0.41830 0.42825 0.43496 0.44157 0.44424 0.44838 0.45837 0.46016 0.46959 0.47264 0.48304 0.50471 0.51238 0.52490 0.52734 0.54315 0.54523 0.55233 0.56248 0.57598 0.58269 0.59636 0.62930 0.63478 0.67322 0.69329 0.69500 0.70267 0.76746 0.79877 0.80443 0.82498 0.86795 0.87998 0.90605 0.91862 0.92867 0.95843 0.97022 0.98453 1.00850 1.02553 1.06280 1.07047 1.07533 1.09004 1.10590 1.12024 1.14257 1.16376 1.17736 1.19591 1.20527 1.21359 1.24924 1.27657 1.32023 1.32691 1.36246 1.38793 1.41985 1.45191 1.52899 1.56110 1.66340 22.35747 22.44785 22.54434 22.57580 22.62386 22.63534 22.65766 22.66773 22.68897 22.69448 22.69859 31.44014 31.45222 31.56182 41.55344 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 O N 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 -0.254769 0.050075 -0.416636 -0.653695 -0.144106 -0.172533 -0.184280 -0.297600 -0.521726 -0.490182 -0.479080 -0.578867 0.122342 -0.452773 0.285656 0.237676 0.247552 0.235461 0.274475 0.233139 0.236739 0.213995 0.210426 0.208537 0.252594 0.232769 0.228823 0.223534 0.225384 0.288108 0.342209 0.296752 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 O N N N C C C C C C C C C C C -0.254769 0.050075 -0.128528 -0.014735 0.093570 0.075019 0.051180 -0.023125 -0.051848 -0.065760 -0.017949 -0.117275 0.122342 -0.003854 0.285656 0.00000 -9.31766153e-01 -4.67292021e-01 2.21771467e+00 1.78305894e+02 1.04488087e+01 1.14857306e+02 2.26854837e+00 -2.74556992e+00 1.24747630e+02 -21.6247 -0.0004 0.0005 0.0010 3.0262 9.6030 31.8480 41.1401 83.5117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8177 40.4569 83.4719 120.9924 133.9017 206.9407 229.2049 235.5269 274.0204 307.7196 324.0638 384.3404 440.4792 441.4373 478.6000 490.5685 520.1485 533.4818 561.0323 585.5571 618.6744 668.3847 704.5887 710.6922 749.8541 786.8434 792.7034 834.4526 844.2054 887.4007 896.0597 916.7371 926.4030 929.7660 940.9934 957.3565 978.7596 991.3143 1014.8474 1038.7357 1070.4612 1072.8413 1083.7230 1096.8191 1102.7048 1113.7479 1134.4202 1136.5502 1161.5208 1180.2177 1199.3991 1221.7845 1234.7126 1253.7070 1262.1829 1272.1592 1278.0237 1285.7550 1292.2865 1300.8756 1304.9643 1320.6889 1324.5922 1336.7212 1448.7493 1463.1365 1468.6690 1478.8272 1487.5328 1493.0322 1601.8330 1640.0199 1679.3306 2959.1583 2982.5637 2988.7062 2999.6655 3001.1633 3009.3274 3018.9493 3020.6902 3036.1215 3053.3128 3061.3340 3069.9676 3079.8086 3098.5089 3409.7929 3537.0153 3696.1477 5.2488 3.7806 3.3854 5.2264 3.6550 2.2104 1.4038 5.2491 2.2847 2.7032 3.2020 2.4868 1.8510 2.1063 1.5905 2.0146 1.7694 3.5393 2.1642 5.3162 2.3659 5.6014 3.6124 8.5234 2.2470 3.3330 3.0412 2.0652 2.9425 2.1683 2.5356 2.6988 2.3414 1.9209 2.0591 2.0386 2.0649 1.7431 1.5623 2.4017 1.9760 1.8266 1.3979 1.5574 1.5911 1.3679 1.5676 1.5452 1.5763 1.6162 2.2639 1.6060 1.5871 1.4522 1.3795 1.6130 1.4028 1.4944 2.3811 1.3949 1.4747 1.4170 1.4354 1.5876 1.1042 1.0859 1.0807 1.1167 1.0930 1.7245 1.2160 11.6045 5.3898 1.0624 1.0633 1.0683 1.0721 1.0708 1.0597 1.0968 1.0854 1.1007 1.1007 1.0899 1.1041 1.1064 1.0910 1.0751 1.0458 1.1035 0.0031 0.0036 0.0139 0.0451 0.0386 0.0558 0.0435 0.1716 0.1011 0.1508 0.1981 0.2164 0.2116 0.2418 0.2147 0.2856 0.2821 0.5935 0.4014 1.0740 0.5336 1.4744 1.0566 2.5364 0.7444 1.2158 1.1259 0.8473 1.2356 1.0060 1.1995 1.3363 1.1839 0.9784 1.0742 1.1008 1.1654 1.0092 0.9480 1.5268 1.3341 1.2387 0.9673 1.1039 1.1399 0.9997 1.1886 1.1760 1.2530 1.3264 1.9188 1.4125 1.4256 1.3448 1.2949 1.5381 1.3500 1.4556 2.3429 1.3908 1.4796 1.4562 1.4838 1.6714 1.3655 1.3697 1.3735 1.4388 1.4250 2.2649 1.8383 18.3898 8.9557 5.4812 5.5730 5.6220 5.6839 5.6825 5.6542 5.8894 5.8353 5.9779 6.0458 6.0180 6.1312 6.1832 6.1714 7.3650 7.7083 8.8821 13.7535 4.7326 4.1127 3.0147 2.7186 0.1235 3.3993 0.8149 3.4262 17.0152 2.4442 37.4135 32.8056 69.1393 167.2279 24.8983 38.0522 14.2182 38.0357 3.7544 5.5951 5.5860 0.1864 18.1630 3.1056 0.3541 0.7314 5.5089 2.7691 3.3126 3.8322 1.2645 3.9151 0.0954 1.8860 6.8581 2.7853 4.3388 6.0053 18.9138 47.2949 26.0122 1.2309 36.4482 17.8839 1.1870 31.7847 0.7167 4.0030 12.3021 8.5858 3.1566 4.5120 3.5318 1.2175 11.7804 7.6453 2.8290 353.8993 6.8929 0.8707 1.0727 1.8214 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