Gaussian 09 GINC-KIMIK2022 CBGUSER 000242424 EM64L-G09RevD.01 17-Jan-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19465.inp" -scrdir="/scratch/" chk=000242424.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 000242424 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 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 14 15 15 15 13 14 13 4 10 27 5 6 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 12 28 13 29 30 31 32 33 15 34 35 36 37 38 1.3782 1.4619 1.2086 1.4912 1.4834 1.021 1.546 1.5482 1.121 1.5333 1.1056 1.1071 1.5331 1.1104 1.1055 1.5352 1.1062 1.1072 1.5354 1.1073 1.106 1.1057 1.1068 1.5574 1.533 1.1249 1.4959 1.1095 1.1183 1.0958 1.0993 1.0945 1.5147 1.1051 1.1046 1.0962 1.1007 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 4 4 10 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 3 3 3 11 11 12 10 10 10 13 13 29 10 10 10 31 31 32 1 1 2 1 1 1 15 15 34 14 14 14 36 36 37 1 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 14 14 14 14 14 14 15 15 15 15 15 15 14 10 27 27 5 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 28 12 28 28 13 29 30 29 30 30 31 32 33 32 33 33 2 11 11 15 34 35 34 35 35 36 37 38 37 38 38 118.2708 116.1989 111.9585 112.0621 107.2193 113.5654 108.4069 110.0342 108.683 108.8172 110.5943 110.3265 109.4424 110.1864 110.4389 105.7437 110.5805 109.9522 110.1896 110.0626 109.7455 106.2192 111.4515 109.7208 109.8568 109.9146 109.8127 105.9353 111.2306 109.8691 109.8796 109.77 109.9276 106.0315 111.2707 109.96 109.7013 109.9307 109.744 106.1019 113.1247 108.1873 108.2982 109.9934 108.0328 109.1327 111.3017 110.8556 109.8408 110.6948 108.6003 105.3527 111.1181 110.454 112.6966 107.4435 107.8828 107.0115 121.9532 108.5318 129.514 109.9503 100.8919 108.5014 113.2745 112.578 110.935 111.4766 111.0782 111.5912 107.4195 107.818 107.2436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 10 10 10 27 27 27 4 4 4 27 27 27 3 3 3 6 6 6 16 16 16 3 3 3 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 10 10 29 29 30 30 1 1 1 34 34 34 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 11 15 34 35 5 6 16 5 6 16 11 12 28 11 12 28 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 1.7353 -177.9323 77.178 -162.9594 -46.3386 154.0152 -84.2178 36.8482 -75.4627 46.3044 167.3704 74.6471 -163.2369 -45.0722 -55.826 66.29 -175.5453 -178.6583 59.1801 -56.7713 57.3877 -64.7738 179.2747 -61.6726 176.1659 60.2145 -177.8286 60.4262 -56.3235 -57.6423 -179.3875 63.8628 61.3359 -60.4093 -177.159 -56.3509 -178.3311 65.5938 65.8927 -56.0874 -172.1626 -177.6501 60.3698 -55.7054 56.7017 -65.0497 178.6595 178.3819 56.6305 -59.6604 -65.0652 173.1833 56.8925 55.1058 177.1493 -66.5255 176.9738 -60.9827 55.3425 -66.8644 55.1792 171.5043 -55.2426 -177.3032 66.3639 66.5665 -55.4941 -171.8271 -177.1725 60.7669 -55.566 -167.6947 68.6326 -47.3864 71.205 -52.4677 -168.4867 -47.8233 -171.496 72.485 171.6326 52.4876 -67.146 -64.3507 176.5042 56.8706 54.0019 -65.1431 175.2232 -140.1633 40.2023 -16.3991 163.9664 98.7993 -80.8351 171.6492 -68.5878 51.0291 59.6271 179.3901 -60.993 -67.2502 52.5128 172.1297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8355 LenP2D= 26927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.49D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00244 0.00325 0.00373 0.00464 0.00490 0.00511 0.00569 0.00655 0.00718 0.01008 0.01810 0.01877 0.02023 0.03648 0.03747 0.03836 0.04092 0.04164 0.04210 0.04644 0.04768 0.04814 0.04867 0.05068 0.05192 0.05269 0.05447 0.05467 0.05497 0.05545 0.05608 0.05654 0.05740 0.05813 0.05906 0.06140 0.06642 0.08035 0.08067 0.08137 0.08202 0.08314 0.08336 0.08642 0.08950 0.11687 0.11998 0.12158 0.12985 0.13427 0.13765 0.14138 0.15606 0.15962 0.15994 0.16001 0.16035 0.16063 0.16418 0.17281 0.18134 0.19270 0.20546 0.21298 0.21711 0.22708 0.24105 0.25549 0.25993 0.26584 0.26956 0.27271 0.27825 0.28468 0.28904 0.29750 0.30233 0.30907 0.31355 0.31495 0.31931 0.32396 0.32658 0.32839 0.32903 0.32910 0.32939 0.32981 0.33026 0.33047 0.33069 0.33112 0.33156 0.33172 0.33316 0.33429 0.33632 0.33928 0.34014 0.34182 0.34304 0.34663 0.36027 0.36578 0.45005 0.50422 0.89333 RFO step: Lambda=-8.66902282D-08. 1 2 3 0.00197535 0.00000250 0.00000000 0.00000130 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.65208 2.82712 2.37411 2.79969 2.77410 1.94115 2.93275 2.94208 2.09974 2.92480 2.09818 2.08960 2.92661 2.09220 2.10114 2.92377 2.09266 2.09813 2.92394 2.09767 2.09299 2.09262 2.09744 2.99390 2.91362 2.09337 2.85445 2.08522 2.08844 2.08590 2.08477 2.09302 2.89416 2.08249 2.08711 2.09009 2.08421 2.08583 2.03271 2.10467 1.98302 1.98354 1.92715 1.97901 1.86973 1.91525 1.88100 1.88826 1.95932 1.89095 1.89707 1.91234 1.93841 1.86264 1.95679 1.92164 1.88760 1.92825 1.90275 1.86389 1.94404 1.91969 1.90743 1.92546 1.90439 1.86083 1.94291 1.90540 1.91990 1.90477 1.92680 1.86212 1.93692 1.92638 1.90568 1.92321 1.90469 1.86537 1.98401 1.90696 1.88173 1.93354 1.85620 1.89848 1.94789 1.91668 1.88526 1.92438 1.88345 1.90506 1.94391 1.91570 1.93434 1.89798 1.87894 1.89163 2.14688 1.94582 2.18957 1.93140 1.80929 1.89539 1.95608 1.94087 1.92584 1.91666 1.93203 1.93521 1.88808 1.88929 1.90142 0.02014 3.11784 1.52388 -2.65909 -0.61112 2.34249 -1.78324 0.29870 -1.49567 0.66179 2.74373 1.14540 -2.96821 -0.90768 -1.29945 0.87013 2.93066 -3.13162 1.03742 -0.98030 0.95765 -1.15650 3.10897 -1.09482 3.07422 1.05650 -3.12235 1.00659 -1.02400 -0.95839 -3.11264 1.13996 1.08954 -1.06471 -3.09529 -0.97233 -3.11275 1.13319 1.12948 -1.01094 -3.04819 -3.10027 1.04250 -0.99475 0.97364 -1.13030 3.11514 3.12417 1.02023 -1.01751 -1.11589 3.06337 1.02562 0.95972 3.09707 -1.14052 3.09682 -1.04902 0.99658 -1.14758 0.98976 3.03535 -0.96126 -3.10045 1.13957 1.14304 -0.99614 -3.03931 -3.09880 1.04521 -0.99796 -3.03922 1.10441 -0.97152 1.08881 -1.05075 -3.12668 -0.97142 -3.11098 1.09629 3.08671 0.98380 -1.10507 -0.99759 -3.10051 1.09381 1.03670 -1.06621 3.12810 -1.98888 1.10753 0.14627 -3.04051 2.22553 -0.96126 3.05509 -1.14446 0.96797 1.04491 3.12854 -1.04221 -1.11991 0.96372 3.07615 0.00003 -0.00001 -0.00008 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00009 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00004 -0.00004 -0.00003 -0.00015 -0.00010 -0.00017 -0.00038 -0.00032 -0.00039 -0.00023 -0.00017 -0.00024 -0.00021 -0.00020 -0.00022 0.00004 0.00005 0.00003 -0.00022 -0.00022 -0.00024 -0.00063 -0.00072 -0.00062 -0.00071 -0.00055 -0.00064 -0.00003 -0.00003 -0.00004 -0.00011 -0.00011 -0.00011 -0.00005 -0.00005 -0.00005 0.00001 -0.00003 -0.00009 -0.00012 -0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00002 0.00008 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00004 0.00016 -0.00007 0.00016 -0.00008 0.00001 0.00004 -0.00014 0.00000 -0.00007 0.00009 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00004 -0.00007 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00007 0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00032 -0.00013 0.00032 -0.00019 -0.00019 -0.00012 -0.00046 0.00011 0.00026 0.00001 0.00004 0.00005 -0.00007 0.00005 0.00001 -0.00014 -0.00003 0.00019 0.00000 0.00000 -0.00001 -0.00005 0.00007 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00005 0.00002 -0.00004 0.00001 -0.00005 -0.00002 -0.00034 0.00029 0.00027 0.00029 0.00056 0.00068 0.00064 0.00059 0.00071 0.00067 -0.00295 -0.00308 -0.00311 -0.00307 -0.00319 -0.00322 0.00014 0.00012 0.00006 0.00009 0.00007 0.00001 0.00016 0.00014 0.00008 -0.00028 -0.00026 -0.00026 -0.00009 -0.00007 -0.00007 -0.00025 -0.00023 -0.00023 0.00003 0.00002 0.00003 0.00010 0.00008 0.00010 0.00012 0.00010 0.00011 -0.00003 -0.00012 -0.00010 -0.00005 -0.00014 -0.00011 -0.00004 -0.00013 -0.00011 -0.00007 -0.00006 -0.00010 -0.00002 -0.00002 -0.00006 0.00000 0.00001 -0.00003 0.00007 0.00004 0.00008 0.00012 0.00009 0.00013 0.00011 0.00008 0.00012 -0.00048 -0.00026 -0.00054 -0.00039 -0.00018 -0.00045 -0.00004 0.00018 -0.00009 -0.00056 -0.00036 -0.00064 -0.00038 -0.00019 -0.00046 -0.00079 -0.00060 -0.00087 -0.00022 -0.00055 -0.00038 -0.00071 -0.00029 -0.00062 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00006 0.00001 0.00000 -0.00002 2.65209 2.82709 2.37402 2.79957 2.77409 1.94115 2.93273 2.94203 2.09979 2.92485 2.09818 2.08958 2.92658 2.09219 2.10113 2.92373 2.09265 2.09813 2.92385 2.09766 2.09300 2.09262 2.09744 2.99382 2.91360 2.09346 2.85443 2.08520 2.08849 2.08589 2.08475 2.09300 2.89411 2.08250 2.08710 2.09007 2.08422 2.08581 2.03278 2.10462 1.98317 1.98347 1.92732 1.97894 1.86975 1.91529 1.88086 1.88825 1.95924 1.89104 1.89705 1.91234 1.93840 1.86266 1.95675 1.92165 1.88762 1.92825 1.90278 1.86388 1.94403 1.91973 1.90736 1.92545 1.90443 1.86084 1.94292 1.90540 1.91989 1.90483 1.92675 1.86210 1.93699 1.92639 1.90565 1.92317 1.90470 1.86536 1.98433 1.90683 1.88204 1.93335 1.85600 1.89836 1.94743 1.91679 1.88552 1.92439 1.88349 1.90510 1.94384 1.91575 1.93436 1.89784 1.87891 1.89181 2.14688 1.94582 2.18955 1.93136 1.80936 1.89541 1.95604 1.94089 1.92582 1.91666 1.93208 1.93523 1.88804 1.88930 1.90137 0.02013 3.11750 1.52417 -2.65882 -0.61083 2.34305 -1.78256 0.29934 -1.49507 0.66251 2.74440 1.14244 -2.97129 -0.91079 -1.30251 0.86694 2.92744 -3.13148 1.03754 -0.98024 0.95774 -1.15642 3.10898 -1.09466 3.07436 1.05658 -3.12263 1.00633 -1.02426 -0.95849 -3.11271 1.13989 1.08929 -1.06493 -3.09552 -0.97230 -3.11273 1.13321 1.12958 -1.01085 -3.04809 -3.10015 1.04260 -0.99464 0.97360 -1.13042 3.11505 3.12412 1.02010 -1.01762 -1.11593 3.06323 1.02551 0.95965 3.09700 -1.14063 3.09680 -1.04904 0.99652 -1.14758 0.98977 3.03532 -0.96119 -3.10040 1.13965 1.14316 -0.99605 -3.03918 -3.09869 1.04529 -0.99784 -3.03970 1.10414 -0.97205 1.08841 -1.05093 -3.12713 -0.97145 -3.11080 1.09619 3.08616 0.98343 -1.10571 -0.99797 -3.10069 1.09335 1.03591 -1.06681 3.12723 -1.98910 1.10698 0.14589 -3.04122 2.22523 -0.96188 3.05509 -1.14448 0.96794 1.04488 3.12850 -1.04227 -1.11990 0.96371 3.07613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.006077 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951709e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 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 14 15 15 15 13 14 13 4 10 27 5 6 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 12 28 13 29 30 31 32 33 15 34 35 36 37 38 1.4034 1.496 1.2563 1.4815 1.468 1.0272 1.5519 1.5569 1.1111 1.5477 1.1103 1.1058 1.5487 1.1071 1.1119 1.5472 1.1074 1.1103 1.5473 1.11 1.1076 1.1074 1.1099 1.5843 1.5418 1.1078 1.5105 1.1035 1.1052 1.1038 1.1032 1.1076 1.5315 1.102 1.1045 1.106 1.1029 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 4 4 10 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 3 3 3 11 11 12 10 10 10 13 13 29 10 10 10 31 31 32 1 1 2 1 1 1 15 15 34 14 14 14 36 36 37 1 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 14 14 14 14 14 14 15 15 15 15 15 15 14 10 27 27 5 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 28 12 28 28 13 29 30 29 30 30 31 32 33 32 33 33 2 11 11 15 34 35 34 35 35 36 37 38 37 38 38 116.4658 120.5886 113.6186 113.6484 110.4178 113.3892 107.1278 109.7358 107.7734 108.1893 112.2605 108.3437 108.6939 109.569 111.0629 106.7213 112.1159 110.1018 108.1517 110.4807 109.0195 106.793 111.385 109.9902 109.2879 110.3205 109.1134 106.6176 111.3203 109.1715 110.0023 109.1352 110.3976 106.6916 110.9774 110.3736 109.1874 110.1918 109.131 106.878 113.6756 109.2609 107.8151 110.7836 106.3523 108.7746 111.6058 109.8175 108.0174 110.2587 107.9139 109.1518 111.3778 109.7617 110.8297 108.7465 107.6552 108.3823 123.0071 111.4871 125.4529 110.6613 103.6647 108.5979 112.0751 111.2037 110.3423 109.8165 110.697 110.8795 108.179 108.2483 108.9434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 13 10 10 10 27 27 27 4 4 4 27 27 27 3 3 3 6 6 6 16 16 16 3 3 3 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 10 10 29 29 30 30 1 1 1 34 34 34 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 11 15 34 35 5 6 16 5 6 16 11 12 28 11 12 28 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 1.1542 178.6393 87.3117 -152.3547 -35.0144 134.2146 -102.1722 17.1143 -85.6954 37.9179 157.2043 65.6263 -170.0662 -52.0064 -74.4528 49.8547 167.9144 -179.4287 59.4396 -56.1671 54.8693 -66.2624 178.131 -62.7284 176.1399 60.5332 -178.8975 57.6731 -58.6706 -54.912 -178.3413 65.3149 62.4261 -61.0033 -177.347 -55.7106 -178.3474 64.9267 64.7144 -57.9223 -174.6482 -177.6323 59.7309 -56.9949 55.7854 -64.7612 178.4846 179.0017 58.4551 -58.2991 -63.9356 175.5179 58.7636 54.988 177.4488 -65.3473 177.4348 -60.1044 57.0995 -65.7518 56.709 173.9129 -55.0763 -177.6424 65.2925 65.4916 -57.0746 -174.1397 -177.5479 59.8859 -57.1792 -174.1344 63.2778 -55.6638 62.3841 -60.2038 -179.1453 -55.658 -178.2459 62.8126 176.8557 56.3675 -63.316 -57.1577 -177.6459 62.6706 59.3987 -61.0894 179.227 -113.9544 63.4565 8.3805 -174.2086 127.5132 -55.0759 175.044 -65.5729 55.4604 59.8691 179.2522 -59.7145 -64.166 55.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263518 0.000000 4.818161 4.368798 0.000000 5.535247 4.844358 1.491204 0.000000 7.013304 6.308485 2.445150 1.546004 0.000000 5.409171 5.122106 2.542937 1.548180 2.535137 0.000000 7.996482 7.156854 3.815882 2.531518 1.533256 2.960951 0.000000 6.633301 6.133933 3.879340 2.533012 2.964051 1.533150 2.534663 0.000000 7.907417 7.334548 4.341395 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AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338561 0.000000 4.749931 4.483066 0.000000 5.618062 5.001334 1.481532 0.000000 7.052177 6.302169 2.491529 1.551944 0.000000 5.908060 5.649840 2.539710 1.556884 2.542487 0.000000 8.124434 7.183812 3.873828 2.573689 1.547739 2.979981 0.000000 7.150211 6.615772 3.905266 2.576400 2.979895 1.548694 2.549888 0.000000 8.318756 7.641597 4.388565 3.015940 2.556489 2.556366 1.547191 1.547280 0.000000 3.498338 3.136363 1.467990 2.561912 3.734770 3.536023 5.012016 4.864897 5.568419 0.000000 2.409197 2.461998 2.555946 3.220739 4.694164 3.591331 5.725052 4.858550 5.936346 1.584305 0.000000 3.521507 3.703504 2.454678 3.854568 4.769086 4.813409 6.204653 6.238903 6.834499 1.541819 2.573086 0.000000 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0.000000 6.337360 6.395846 2.770989 2.176861 2.802323 1.111877 3.374209 2.181069 2.823090 3.962218 4.128995 4.985628 5.629851 7.814957 8.405682 3.085752 2.613537 3.803342 1.781391 0.000000 9.107823 8.141339 4.675557 3.529206 2.189442 3.984535 1.107385 3.513097 2.193190 5.865085 6.719135 6.928120 7.956623 10.403952 11.071245 3.821080 2.510542 2.542608 5.038759 4.197652 0.000000 8.051009 6.827254 4.199061 2.854358 2.182539 3.396582 1.110285 2.831514 2.179792 5.081073 5.709778 6.379578 6.796114 9.257805 9.782761 2.642214 3.098931 2.515902 4.236123 4.063249 1.778279 0.000000 7.017020 6.195350 4.224913 2.852512 3.392038 2.181682 2.829538 1.110038 2.179971 4.924999 4.795092 6.409775 5.933008 8.275863 8.493112 2.644302 4.070676 4.220656 2.515945 3.095165 3.840671 2.658716 0.000000 7.583260 7.271102 4.720795 3.533169 3.985915 2.190570 3.513900 1.107563 2.194388 5.649575 5.428269 6.981009 6.736311 8.951151 9.166579 3.828720 4.215533 5.034005 2.526521 2.509404 4.360260 3.842133 1.779077 0.000000 9.196703 8.397989 5.440824 4.020137 3.518403 3.517217 2.193855 2.191608 1.107365 6.551575 6.840333 7.869319 8.116854 10.527106 10.886516 4.208699 3.850005 4.368854 4.362658 3.835100 2.539916 2.501095 2.500929 2.537097 0.000000 8.703954 8.271573 4.590095 3.426233 2.836858 2.835051 2.180480 2.179826 1.109917 5.915532 6.345361 7.029446 7.773644 10.130278 10.661330 4.070560 2.666726 3.848664 3.839572 2.648206 2.503747 3.092642 3.092320 2.504732 1.780973 0.000000 4.933596 5.120963 1.027212 2.114130 2.953383 2.666742 4.337545 4.147977 4.632068 2.102355 2.930897 2.635047 4.309408 6.357481 7.325098 2.964083 2.797141 3.316855 2.886501 2.489583 5.074148 4.857746 4.677823 4.796626 5.727680 4.601574 0.000000 3.911234 2.827622 2.092174 2.764172 3.759849 3.974909 4.905855 5.072125 5.672051 1.107765 2.173798 2.168815 2.726188 4.965212 5.920546 2.394544 4.392960 3.508723 3.916014 4.590419 5.727258 4.760114 4.933873 5.969706 6.566846 6.178319 2.976934 0.000000 2.427781 3.331391 2.849864 3.624953 5.089898 3.660973 6.158739 5.038638 6.175095 2.216529 1.103453 2.818847 2.157203 3.922651 4.655546 3.764438 5.325773 5.451985 2.917864 3.946575 7.141542 6.306061 5.161491 5.436895 7.118285 6.422442 2.828787 3.093155 0.000000 3.174032 2.751902 2.765216 2.877271 4.405752 3.027336 5.179148 4.066756 5.261453 2.194201 1.105155 3.511247 2.128368 4.462967 4.910149 2.533001 4.983951 4.763080 2.310532 3.788107 6.237978 5.061100 3.853914 4.617752 6.069538 5.794216 3.265710 2.494450 1.799759 0.000000 2.997634 3.198576 3.423278 4.721335 5.707398 5.662600 7.084105 7.047695 7.734411 2.199165 2.807295 1.103810 2.709105 3.814948 5.211043 4.720584 5.968621 5.447801 5.388158 5.934641 7.836322 7.137542 7.095251 7.780247 8.733370 8.009305 3.684518 2.520357 3.144309 3.816240 0.000000 4.580585 4.500971 2.675851 4.042321 4.610186 5.205853 6.103858 6.566816 6.922715 2.178187 3.532783 1.103211 4.049883 5.571177 6.910143 4.300920 4.703262 4.213359 5.283584 5.312637 6.679313 6.321715 6.783970 7.392707 7.959561 7.071337 2.884164 2.506822 3.837599 4.347738 1.793931 0.000000 3.588824 4.375815 2.749478 4.201487 5.145108 4.881563 6.602038 6.398622 7.047364 2.195087 2.845500 1.107576 3.481906 4.766611 6.057293 4.606854 5.105345 5.121970 4.677728 4.841776 7.325432 6.920420 6.713801 7.010775 8.119754 7.096738 2.501067 3.097911 2.642592 3.833562 1.785131 1.792891 0.000000 2.057069 3.751229 6.586799 7.591934 8.966387 7.931397 10.110825 9.202052 10.357197 5.281400 4.429399 4.847886 3.283543 1.102006 2.197399 7.397953 9.297821 8.974311 7.139191 8.285152 11.061595 10.030932 9.068540 9.609688 11.248672 10.709312 6.691238 5.620951 4.344681 5.225047 4.022878 5.776086 4.814864 0.000000 2.124122 2.428891 6.163143 7.026049 8.336487 7.596149 9.393492 8.740091 9.816490 4.722595 4.027368 4.526121 2.576693 1.104451 2.188367 6.606292 8.850213 8.208983 6.896460 8.146319 10.326905 9.145606 8.438744 9.293937 10.645329 10.320842 6.540472 4.705915 4.400959 4.688702 3.594987 5.354902 4.904761 1.811196 0.000000 3.445358 4.174935 8.056257 8.723720 10.176516 8.929787 11.062254 9.922689 11.214982 6.729941 5.585004 6.751964 4.221944 2.171948 1.106028 8.268042 10.704802 10.230643 8.020471 9.501599 12.085906 10.771992 9.540617 10.255054 11.944421 11.747036 8.344536 6.813899 5.718760 5.975980 5.948274 7.703314 6.919217 2.538527 2.554708 0.000000 2.797863 2.918451 6.867757 7.318013 8.782232 7.478916 9.531351 8.340689 9.646710 5.619383 4.359080 6.012707 3.070877 2.180817 1.102918 6.765797 9.398606 8.894916 6.574349 8.165671 10.577040 9.178887 7.874061 8.687585 10.313327 10.253996 7.266939 5.618881 4.669328 4.509348 5.383312 6.986939 6.301980 3.109490 2.509718 1.789103 0.000000 2.720698 4.055304 7.211028 7.814316 9.336491 7.761966 10.187218 8.761406 10.138131 6.062879 4.687918 6.240679 3.647472 2.183767 1.103772 7.491040 9.777209 9.565855 6.767729 8.249752 11.245678 10.008984 8.481814 8.958824 10.874159 10.588066 7.364633 6.372811 4.570411 5.009007 5.669285 7.300267 6.214791 2.552535 3.105763 1.790576 1.795867 0.000000 1.2970930 0.2109161 0.1960496 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8250 LenP2D= 26537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.76D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.966798407007 -675.110973264470 -0.144174857462 -675.260600570329 -0.149627305859 -674.224665815437 1.035934754892 -675.250506948482 -1.025841133046 -675.372288324913 -0.121781376430 -675.373081920898 -0.000793595986 -675.373347864889 -0.000265943990 -675.373376709587 -0.000028844698 -675.373793251519 -0.000416541933 -675.373793368916 -0.000000117397 -675.373793729910 -0.000000360993 -675.373793925907 -0.000000195997 -675.373793983084 -0.000000057177 -675.373793984173 -0.000000001089 -675.373793984269 -0.000000000096 -675.373793984285 -0.000000000016 -675.373793984 17 6.724629025224e+02 -3.670282054780e+03 1.274172100710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88606449e-02 1.05241861e-01 8.43782112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002713522 0.015272325 0.015184758 -0.010765502 -0.044337483 -0.054226031 -0.006069450 -0.018087331 -0.010296244 -0.000077373 0.014597622 -0.001990595 -0.000865402 -0.004971826 -0.006869727 -0.004069817 -0.007495004 0.000081442 0.009179840 0.001831325 -0.003046470 0.001634984 -0.004807243 0.008088132 0.005668864 -0.004659891 0.001259441 0.006756313 0.001915564 -0.002219405 0.011583004 -0.002448780 0.002375036 -0.002422024 -0.001695573 -0.009107822 0.011580456 0.035547584 0.044258969 -0.007167442 0.006983889 0.001759884 -0.000313749 -0.010710930 -0.000094306 0.001069989 0.006867282 0.003493203 -0.000761062 0.001166416 0.003883104 -0.002337805 -0.000758011 0.000818298 0.007553731 -0.001335624 0.000613496 0.001637048 0.003807824 -0.000279478 0.001565639 -0.000049811 -0.000398080 -0.001741504 -0.001387006 -0.000251926 -0.000414533 -0.000325213 -0.001980529 0.000235196 -0.000868231 0.001421080 0.000979711 -0.001263000 0.000294315 -0.000531950 0.002101790 0.000766672 0.001569311 0.006274882 0.004436958 0.002007660 0.009038473 0.006661841 -0.002128858 -0.002198492 -0.003329189 -0.009449033 0.003850160 -0.007145677 -0.006774456 -0.001111097 -0.000563261 0.002582530 -0.001099128 -0.002205069 0.000549228 0.004708044 0.007333146 -0.005456848 -0.004558184 -0.002230487 -0.002781503 -0.001485142 0.000522356 -0.006271801 -0.000765542 0.000519493 0.000366784 -0.000106060 -0.002386590 0.001166301 0.002561420 0.004849265 0.054226031 0.009941038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.388182965388 -675.388207194206 -0.000024228818 -675.388206852530 0.000000341676 -675.388207427380 -0.000000574850 -675.388207435913 -0.000000008533 -675.388207439121 -0.000000003208 -675.388207439441 -0.000000000320 -675.388207439455 -0.000000000014 -675.388207439465 -0.000000000010 -675.388207439 9 6.718996273912e+02 -3.636947849469e+03 1.257879314585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797080 -18.751006 -13.973327 -10.018960 -9.951086 -9.934512 -9.921743 -9.902156 -9.891029 -9.888908 -9.888319 -9.886210 -9.885089 -9.880944 -9.879673 -0.995378 -0.919071 -0.822691 -0.741965 -0.710782 -0.688198 -0.661915 -0.651455 -0.627805 -0.581916 -0.542342 -0.539463 -0.530312 -0.493179 -0.487572 -0.447017 -0.434892 -0.424348 -0.419355 -0.398397 -0.391715 -0.386389 -0.383354 -0.378600 -0.365518 -0.358896 -0.355957 -0.343265 -0.335228 -0.333980 -0.325813 -0.320973 -0.317783 -0.297661 -0.296732 -0.294548 -0.291783 -0.287075 -0.272024 -0.261072 -0.257050 -0.248613 -0.220642 -0.161247 -0.039484 0.056737 0.073942 0.088694 0.091912 0.095802 0.101651 0.106106 0.111070 0.117670 0.121284 0.131050 0.133997 0.137758 0.139984 0.144993 0.150936 0.157564 0.161700 0.168645 0.175688 0.176263 0.184428 0.190730 0.192952 0.194700 0.197093 0.199318 0.206445 0.207014 0.209148 0.218017 0.219256 0.227570 0.233752 0.242867 0.250787 0.254537 0.267998 0.277723 0.282247 0.283329 0.288330 0.304099 0.308448 0.310926 0.312477 0.319998 0.331360 0.337378 0.351006 0.359715 0.368142 0.374158 0.378545 0.394972 0.402606 0.417274 0.430299 0.435165 0.440650 0.454254 0.459816 0.480300 0.483287 0.493763 0.499297 0.504501 0.519968 0.524966 0.550600 0.571209 0.619969 0.668249 0.698743 0.706801 0.724375 0.729910 0.751378 0.802084 0.805410 0.817527 0.824285 0.853723 0.869706 0.875223 0.897415 0.924762 0.940715 0.962776 0.965477 0.971714 0.994632 1.004093 1.013473 1.027395 1.038084 1.066956 1.073017 1.084854 1.089762 1.110200 1.115287 1.118488 1.125067 1.137710 1.151482 1.174499 1.178109 1.181987 1.208835 1.235598 1.260359 1.281754 1.296813 1.360394 1.399190 1.453004 1.490925 1.591813 1.691294 1.742277 22.400168 22.479219 22.491701 22.561904 22.603187 22.609595 22.616817 22.644786 22.666451 22.674661 22.683840 22.697361 31.551741 41.519864 41.554684 29.115872 29.117171 22.047907 15.957075 15.959671 15.960794 15.960066 15.954966 15.956924 15.958535 15.957258 15.958638 15.958408 15.956143 15.957265 2.481220 2.811226 1.695586 1.335376 1.521385 1.497794 1.398258 1.509465 1.488687 1.552443 1.383345 1.450632 1.345269 1.291609 1.553339 1.243325 1.063535 1.248910 1.370064 1.324788 1.410682 1.115253 1.180141 1.314043 1.252902 1.255026 1.191152 1.309092 1.289860 1.327945 1.148936 1.298340 1.314416 1.371822 1.167597 1.198703 1.163578 1.924847 1.128025 1.354577 1.339601 2.338509 2.398934 1.812882 2.291230 2.039592 1.257302 1.101005 1.252196 1.076084 1.017105 1.175806 1.070426 1.120715 1.192544 1.086773 1.273581 1.097426 1.394893 1.100185 1.163047 1.267597 1.072202 1.123510 1.199165 1.261516 1.273518 1.217191 1.252189 1.374616 1.363154 1.403107 1.732992 1.483650 1.327550 1.446691 1.318063 1.464663 1.118957 1.550821 1.383822 1.453281 1.499663 1.422621 1.538816 1.400972 1.382989 1.453989 1.640820 1.729709 1.561655 1.556694 1.534802 1.609031 1.583361 1.983647 1.818811 1.608884 1.554480 1.966514 1.785443 2.322437 1.845538 2.257714 2.862511 2.251616 1.967065 2.306643 2.389220 2.315962 2.428281 2.541010 2.114167 2.523529 2.073861 2.141820 2.089234 1.834576 2.206122 1.553444 2.092635 2.577637 2.232430 2.644813 2.697395 2.667607 2.645125 2.772735 2.916425 2.793496 2.763121 2.796741 2.949225 3.092680 3.016260 3.028612 2.984660 2.859905 3.034820 2.954916 2.765849 2.835415 2.663917 2.588330 2.746569 2.626147 2.613471 2.678890 2.622309 2.690868 2.766383 2.676727 2.718872 2.766035 2.714355 2.682805 2.740509 2.761901 2.799494 2.765718 2.919587 2.893792 3.015186 3.691053 5.103488 5.297483 57.409637 57.420003 57.406476 57.407626 57.411694 57.410488 57.382296 57.375652 57.392682 57.369061 57.382984 57.389875 80.071589 105.848672 105.841579 6.718996273912D+02 PT4373.300S 2018-01-17T10:55:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.259578 -0.218234 -0.302833 -0.058406 -0.439140 -0.400172 -0.402407 -0.409301 -0.388202 -0.088301 -0.512202 -0.736823 0.244337 -0.260282 -0.687568 0.206485 0.188293 0.221640 0.182528 0.192535 0.199447 0.196226 0.197626 0.198204 0.199441 0.191095 0.228617 0.234164 0.236917 0.226101 0.224550 0.243202 0.204179 0.218214 0.224163 0.221254 0.257051 0.227181 0.00000 -9.93451 -9.92174 -9.90216 -9.89103 -9.88891 -9.88832 -9.88621 -9.88509 -9.88094 -9.87967 -0.99538 -0.91907 -0.82269 -0.74197 -0.71078 -0.68820 -0.66192 -0.65146 -0.62780 -0.58192 -0.54234 -0.53946 -0.53031 -0.49318 -0.48757 -0.44702 -0.43489 -0.42435 -0.41936 -0.39840 -0.39172 -0.38639 -0.38335 -0.37860 -0.36552 -0.35890 -0.35596 -0.34327 -0.33523 -0.33398 -0.32581 -0.32097 -0.31778 -0.29766 -0.29673 -0.29455 -0.29178 -0.28707 -0.27202 -0.26107 -0.25705 -0.24861 -0.22064 -0.16125 -0.03948 0.05674 0.07394 0.08869 0.09191 0.09580 0.10165 0.10611 0.11107 0.11767 0.12128 0.13105 0.13400 0.13776 0.13998 0.14499 0.15094 0.15756 0.16170 0.16864 0.17569 0.17626 0.18443 0.19073 0.19295 0.19470 0.19709 0.19932 0.20644 0.20701 0.20915 0.21802 0.21926 0.22757 0.23375 0.24287 0.25079 0.25454 0.26800 0.27772 0.28225 0.28333 0.28833 0.30410 0.30845 0.31093 0.31248 0.32000 0.33136 0.33738 0.35101 0.35971 0.36814 0.37416 0.37855 0.39497 0.40261 0.41727 0.43030 0.43517 0.44065 0.45425 0.45982 0.48030 0.48329 0.49376 0.49930 0.50450 0.51997 0.52497 0.55060 0.57121 0.61997 0.66825 0.69874 0.70680 0.72437 0.72991 0.75138 0.80208 0.80541 0.81753 0.82428 0.85372 0.86971 0.87522 0.89741 0.92476 0.94072 0.96278 0.96548 0.97171 0.99463 1.00409 1.01347 1.02740 1.03808 1.06696 1.07302 1.08485 1.08976 1.11020 1.11529 1.11849 1.12507 1.13771 1.15148 1.17450 1.17811 1.18199 1.20884 1.23560 1.26036 1.28175 1.29681 1.36039 1.39919 1.45300 1.49092 1.59181 1.69129 1.74228 22.40017 22.47922 22.49170 22.56190 22.60319 22.60959 22.61682 22.64479 22.66645 22.67466 22.68384 22.69736 31.55174 41.51986 41.55468 1 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13244 0.85924 0.95389 0.89722 0.98301 1.21573 1.20669 0.17124 0.43181 0.41778 1.13253 0.85917 0.97520 0.85357 1.29374 1.03782 1.04613 0.43650 0.30849 0.31069 1.15924 0.83110 0.82001 0.76302 0.91681 0.97374 1.18386 0.09636 0.17301 0.39601 1.17439 0.81414 0.73042 0.56059 0.84741 0.85060 0.88006 0.01627 0.10553 0.06557 1.17433 0.81416 0.72557 0.61907 0.86276 0.88184 0.90572 0.07423 0.15532 0.19943 1.17432 0.81417 0.72382 0.63391 0.89372 0.88704 0.87000 0.14817 0.16334 0.13287 1.17430 0.81427 0.72287 0.62347 0.89044 0.89058 0.87202 0.14511 0.15621 0.10394 1.17431 0.81425 0.72291 0.62654 0.86155 0.88458 0.90581 0.07492 0.16080 0.16230 1.17431 0.81428 0.72350 0.62450 0.88011 0.91189 0.85950 0.13383 0.18657 0.07524 1.17442 0.81415 0.73483 0.55799 0.79145 0.89417 0.88060 0.01940 0.09979 0.14483 1.17427 0.81409 0.72770 0.65839 0.85890 0.91879 0.90315 0.09821 0.18207 0.15229 1.17424 0.81427 0.72452 0.70152 0.91266 0.87717 0.92110 0.21490 0.16329 0.21828 1.17469 0.81387 0.80758 0.26496 0.87832 0.77166 0.77174 0.03959 0.12259 0.10850 1.17444 0.81421 0.75023 0.60424 0.68280 0.92934 0.96213 0.06405 0.13359 0.14740 1.17423 0.81440 0.72807 0.67375 0.92074 0.88834 0.90785 0.20973 0.16052 0.18741 0.51743 0.28163 0.51281 0.30427 0.51383 0.27304 0.51696 0.26981 0.51259 0.30594 0.51495 0.28652 0.51323 0.29546 0.51313 0.29481 0.51470 0.28820 0.51512 0.28572 0.51331 0.29946 0.50426 0.25491 0.51626 0.24377 0.50920 0.26768 0.50975 0.25965 0.51141 0.26053 0.50907 0.25359 0.50972 0.28926 0.51630 0.26283 0.51005 0.25671 0.50730 0.27752 0.50852 0.24258 0.50877 0.26529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.269039 -0.253836 -0.313154 -0.044980 -0.412427 -0.441367 -0.393207 -0.387961 -0.383736 -0.111643 -0.487858 -0.721947 0.246491 -0.262434 -0.665051 0.200943 0.182928 0.213124 0.213228 0.181469 0.198531 0.191312 0.192063 0.197098 0.199169 0.187232 0.240823 0.239966 0.223119 0.230602 0.228061 0.237337 0.201014 0.220866 0.233237 0.215184 0.248905 0.225939 0.00000 4.26553084e-02 3.59713275e-01 6.94825214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1084 0.9143 1.7661 1.9917 -82.3267 -95.0667 -95.7999 -2.7694 -2.6380 -1.2982 8.7377 -4.0023 -4.7355 -2.7694 -2.6380 -1.2982 -80.5022 30.0035 -14.1633 8.6868 9.6347 14.4838 2.2754 7.8023 3.3548 14.0348 -5661.0033 -699.7612 -666.0483 8.4288 178.0305 -30.8203 147.0323 272.8652 137.5429 -1166.2248 -1158.4725 -235.2754 17.3964 83.5548 -11.6897 0 -675.3882074 2.632E-9 1.793E-5 6.4962889,-2.9755776,-3.5207113,-2.0589983,-1.9612638,-0.9652112 C01 [X(C12H23N1O2)] 0.0426553 0.3597133 0.6948252 @ -0.000039933 0.000010831 -0.000003613 0.000012338 0.000071064 0.000035757 0.000000623 -0.000021377 0.000017267 -0.000009591 0.000035303 0.000014112 -0.000005105 0.000006823 -0.000004133 -0.000021114 0.000014278 -0.000008736 0.000025224 -0.000000328 0.000001498 0.000015898 -0.000009790 -0.000027735 -0.000025723 -0.000001391 -0.000009313 0.000073967 0.000014326 0.000022828 -0.000019631 -0.000007636 0.000006480 0.000015393 0.000010330 0.000025326 0.000038355 -0.000069686 -0.000053643 0.000029067 -0.000010976 0.000013929 -0.000002676 -0.000005872 -0.000018484 -0.000003451 -0.000003227 -0.000009082 -0.000002215 0.000002495 0.000002883 -0.000003882 0.000007529 0.000010234 -0.000002919 -0.000005851 -0.000001980 0.000001652 -0.000005739 0.000000057 0.000000802 0.000005853 0.000000255 -0.000005641 0.000011687 -0.000004364 0.000001378 0.000001260 -0.000004542 0.000003963 -0.000004021 -0.000004639 -0.000002094 -0.000000501 -0.000002896 0.000003362 0.000001420 -0.000003966 -0.000006605 0.000016516 -0.000008622 -0.000034029 -0.000011410 -0.000014553 -0.000006355 -0.000003784 -0.000001922 0.000007112 -0.000013615 -0.000001367 -0.000006293 0.000002093 0.000009759 -0.000011038 -0.000005203 0.000010244 -0.000009784 -0.000009186 0.000015574 -0.000014182 -0.000007972 0.000004034 -0.000004762 0.000005035 0.000003157 0.000009079 -0.000001030 -0.000001575 -0.000004122 -0.000005479 -0.000003872 0.000002934 -0.000012768 -0.000004357 190.13389999999993 AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000242424 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15319.inp" -scrdir="/scratch/" chk=000242424-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 000242424 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000474 0.000102 0.074087 0.028046 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.287753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.7806739165 196 452 196 59 59 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338562 0.000000 4.749931 4.483065 0.000000 5.618062 5.001333 1.481532 0.000000 7.052177 6.302169 2.491530 1.551944 0.000000 5.908061 5.649840 2.539710 1.556884 2.542487 0.000000 8.124434 7.183812 3.873829 2.573689 1.547740 2.979980 0.000000 7.150212 6.615772 3.905267 2.576401 2.979895 1.548695 2.549888 0.000000 8.318756 7.641596 4.388565 3.015939 2.556489 2.556365 1.547191 1.547279 0.000000 3.498338 3.136362 1.467990 2.561912 3.734770 3.536024 5.012016 4.864898 5.568419 0.000000 2.409198 2.461998 2.555945 3.220739 4.694163 3.591331 5.725052 4.858551 5.936345 1.584304 0.000000 3.521508 3.703505 2.454678 3.854568 4.769086 4.813409 6.204653 6.238904 6.834498 1.541820 2.573086 0.000000 1.403423 1.256323 3.871569 4.562471 5.976613 5.027857 6.970779 6.173181 7.276276 2.560086 1.510511 3.065387 0.000000 1.496048 2.769410 6.113303 6.974259 8.377111 7.334658 9.427412 8.510847 9.686782 4.760018 3.796747 4.611808 2.465598 0.000000 2.490102 3.371199 7.049231 7.683844 9.159848 7.839110 10.036695 8.842981 10.146402 5.772273 4.541360 5.910280 3.247878 1.531523 0.000000 5.415420 4.381644 2.097422 1.111136 2.167009 2.176815 2.814261 2.820426 3.385558 2.586816 3.077637 4.049476 4.189096 6.653993 7.260899 0.000000 7.435326 6.987010 2.719986 2.173918 1.110309 2.811698 2.186198 3.388142 2.837546 4.137817 5.135773 4.932090 6.506188 8.817973 9.673961 3.078237 0.000000 7.159615 6.214179 2.697667 2.175156 1.105767 3.496843 2.201903 3.985563 3.522440 3.708671 4.918858 4.575542 6.035506 8.387257 9.269587 2.483694 1.778200 0.000000 5.115940 5.055561 2.792182 2.198748 3.508554 1.107145 3.992661 2.196382 3.519367 3.383204 2.959139 4.673609 4.338296 6.531976 6.919881 2.519726 3.817951 4.344093 0.000000 6.337360 6.395846 2.770989 2.176862 2.802322 1.111877 3.374209 2.181069 2.823090 3.962218 4.128995 4.985628 5.629850 7.814958 8.405682 3.085751 2.613537 3.803342 1.781390 0.000000 9.107823 8.141338 4.675557 3.529206 2.189442 3.984535 1.107385 3.513097 2.193191 5.865085 6.719134 6.928120 7.956622 10.403952 11.071245 3.821079 2.510542 2.542608 5.038758 4.197652 0.000000 8.051010 6.827254 4.199062 2.854358 2.182540 3.396582 1.110285 2.831514 2.179793 5.081073 5.709777 6.379578 6.796114 9.257806 9.782761 2.642214 3.098931 2.515902 4.236123 4.063250 1.778278 0.000000 7.017021 6.195350 4.224914 2.852513 3.392038 2.181682 2.829537 1.110038 2.179971 4.925000 4.795092 6.409775 5.933008 8.275864 8.493112 2.644302 4.070676 4.220656 2.515945 3.095165 3.840671 2.658716 0.000000 7.583261 7.271102 4.720796 3.533169 3.985915 2.190571 3.513900 1.107563 2.194388 5.649576 5.428270 6.981010 6.736311 8.951152 9.166580 3.828720 4.215533 5.034006 2.526521 2.509405 4.360261 3.842134 1.779078 0.000000 9.196703 8.397989 5.440824 4.020136 3.518403 3.517216 2.193854 2.191608 1.107366 6.551575 6.840333 7.869318 8.116853 10.527106 10.886516 4.208699 3.850005 4.368854 4.362658 3.835101 2.539916 2.501095 2.500929 2.537098 0.000000 8.703954 8.271572 4.590095 3.426233 2.836858 2.835050 2.180480 2.179825 1.109916 5.915532 6.345360 7.029446 7.773644 10.130278 10.661330 4.070560 2.666726 3.848665 3.839571 2.648206 2.503747 3.092642 3.092320 2.504731 1.780973 0.000000 4.933596 5.120963 1.027212 2.114131 2.953383 2.666742 4.337545 4.147978 4.632068 2.102356 2.930896 2.635047 4.309408 6.357481 7.325098 2.964083 2.797141 3.316856 2.886501 2.489582 5.074148 4.857746 4.677823 4.796627 5.727680 4.601574 0.000000 3.911234 2.827622 2.092173 2.764172 3.759850 3.974909 4.905856 5.072126 5.672051 1.107764 2.173798 2.168815 2.726188 4.965212 5.920546 2.394544 4.392959 3.508723 3.916014 4.590419 5.727258 4.760115 4.933873 5.969707 6.566847 6.178319 2.976934 0.000000 2.427781 3.331391 2.849864 3.624953 5.089899 3.660974 6.158739 5.038639 6.175095 2.216529 1.103454 2.818848 2.157202 3.922651 4.655546 3.764438 5.325773 5.451986 2.917865 3.946575 7.141542 6.306061 5.161491 5.436896 7.118286 6.422442 2.828787 3.093155 0.000000 3.174032 2.751902 2.765216 2.877271 4.405752 3.027337 5.179148 4.066756 5.261452 2.194201 1.105155 3.511247 2.128368 4.462968 4.910150 2.533001 4.983951 4.763080 2.310532 3.788106 6.237977 5.061100 3.853914 4.617752 6.069537 5.794216 3.265710 2.494451 1.799759 0.000000 2.997635 3.198577 3.423277 4.721334 5.707398 5.662600 7.084105 7.047695 7.734410 2.199165 2.807295 1.103811 2.709105 3.814949 5.211044 4.720584 5.968621 5.447800 5.388158 5.934640 7.836321 7.137542 7.095251 7.780247 8.733370 8.009305 3.684518 2.520357 3.144310 3.816241 0.000000 4.580586 4.500971 2.675851 4.042321 4.610186 5.205853 6.103858 6.566817 6.922715 2.178187 3.532783 1.103211 4.049884 5.571177 6.910144 4.300920 4.703261 4.213359 5.283584 5.312637 6.679313 6.321715 6.783970 7.392708 7.959561 7.071336 2.884164 2.506822 3.837600 4.347738 1.793931 0.000000 3.588824 4.375814 2.749478 4.201487 5.145108 4.881564 6.602038 6.398623 7.047364 2.195087 2.845500 1.107576 3.481906 4.766611 6.057292 4.606854 5.105345 5.121970 4.677729 4.841776 7.325432 6.920420 6.713801 7.010775 8.119754 7.096738 2.501067 3.097910 2.642592 3.833562 1.785131 1.792891 0.000000 2.057068 3.751229 6.586798 7.591934 8.966387 7.931397 10.110825 9.202052 10.357196 5.281400 4.429399 4.847887 3.283543 1.102006 2.197398 7.397953 9.297820 8.974311 7.139191 8.285151 11.061594 10.030931 9.068540 9.609688 11.248671 10.709311 6.691238 5.620951 4.344680 5.225047 4.022878 5.776087 4.814863 0.000000 2.124122 2.428890 6.163142 7.026049 8.336487 7.596149 9.393492 8.740091 9.816489 4.722594 4.027367 4.526121 2.576693 1.104451 2.188367 6.606292 8.850212 8.208983 6.896460 8.146319 10.326905 9.145606 8.438744 9.293937 10.645329 10.320841 6.540471 4.705914 4.400959 4.688702 3.594987 5.354902 4.904760 1.811197 0.000000 3.445358 4.174935 8.056257 8.723720 10.176516 8.929787 11.062254 9.922689 11.214981 6.729941 5.585004 6.751965 4.221944 2.171948 1.106028 8.268043 10.704802 10.230642 8.020471 9.501598 12.085905 10.771992 9.540617 10.255054 11.944421 11.747036 8.344536 6.813898 5.718760 5.975980 5.948275 7.703315 6.919217 2.538527 2.554708 0.000000 2.797864 2.918451 6.867757 7.318013 8.782232 7.478917 9.531351 8.340690 9.646710 5.619383 4.359080 6.012707 3.070877 2.180818 1.102919 6.765797 9.398605 8.894916 6.574349 8.165671 10.577040 9.178887 7.874061 8.687586 10.313327 10.253996 7.266939 5.618881 4.669327 4.509348 5.383312 6.986939 6.301980 3.109490 2.509719 1.789102 0.000000 2.720698 4.055304 7.211027 7.814316 9.336491 7.761966 10.187218 8.761407 10.138131 6.062879 4.687918 6.240680 3.647472 2.183768 1.103772 7.491041 9.777209 9.565855 6.767729 8.249752 11.245677 10.008984 8.481814 8.958824 10.874159 10.588065 7.364633 6.372811 4.570411 5.009007 5.669286 7.300268 6.214791 2.552535 3.105764 1.790576 1.795869 0.000000 C12H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,14,9,7,8,5,6,11,10,4,13,3,2,1/E:(5,6)(7,8)/CRV:12.3,14.1/rA:38OO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s10;s1s2s11;s1;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2970928 0.2109161 0.1960496 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= 9316 NPrTT= 46137 LenC2= 8250 LenP2D= 26537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.76D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.987120566067 -675.123278978675 -0.136158412609 -675.216227317601 -0.092948338925 -674.401972563341 0.814254754259 -675.309080560980 -0.907107997638 -675.376120502918 -0.067039941938 -675.387795194416 -0.011674691498 -675.388396340470 -0.000601146054 -675.388457073515 -0.000060733045 -675.388460776985 -0.000003703470 -675.388255419583 0.000205357402 -675.388255796729 -0.000000377146 -675.388255572837 0.000000223893 -675.388255977804 -0.000000404968 -675.388255987839 -0.000000010034 -675.388255988363 -0.000000000525 -675.388255988419 -0.000000000056 -675.388255988432 -0.000000000013 -675.388255988 18 6.718993845168e+02 -3.636947518975e+03 1.257879204554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204098. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.88D+02 7.44D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 6.88D+01 2.81D+00. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.88D-01 4.59D-02. 114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 4.47D-05 6.00D-04. 48 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 2.05D-09 5.67D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 9.24D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 507 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.377 -2.647 128.663 -1.972 -0.010 121.006 255.202 -8.610 197.046 0.479 -6.833 235.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.200S 2018-01-17T11:04:20.000+01:00 -18.79707 -18.75100 -13.97335 -10.01895 -9.95108 -9.93452 -9.92176 -9.90215 -9.89103 -9.88892 -9.88832 -9.88622 -9.88509 -9.88095 -9.87968 -0.99537 -0.91907 -0.82270 -0.74197 -0.71078 -0.68820 -0.66191 -0.65146 -0.62781 -0.58191 -0.54235 -0.53947 -0.53032 -0.49318 -0.48757 -0.44701 -0.43491 -0.42435 -0.41935 -0.39840 -0.39172 -0.38639 -0.38335 -0.37860 -0.36552 -0.35890 -0.35596 -0.34326 -0.33523 -0.33398 -0.32580 -0.32098 -0.31778 -0.29766 -0.29673 -0.29455 -0.29179 -0.28707 -0.27203 -0.26108 -0.25705 -0.24861 -0.22064 -0.16126 -0.03947 0.05674 0.07393 0.08869 0.09191 0.09580 0.10165 0.10611 0.11106 0.11767 0.12128 0.13105 0.13400 0.13776 0.13999 0.14499 0.15094 0.15755 0.16169 0.16864 0.17568 0.17627 0.18443 0.19073 0.19295 0.19470 0.19710 0.19931 0.20645 0.20701 0.20915 0.21802 0.21926 0.22757 0.23375 0.24286 0.25078 0.25454 0.26800 0.27772 0.28225 0.28332 0.28833 0.30410 0.30845 0.31093 0.31247 0.32000 0.33134 0.33737 0.35098 0.35970 0.36815 0.37417 0.37855 0.39499 0.40261 0.41724 0.43030 0.43514 0.44064 0.45427 0.45982 0.48030 0.48329 0.49377 0.49930 0.50451 0.51998 0.52497 0.55061 0.57121 0.61995 0.66823 0.69874 0.70682 0.72436 0.72989 0.75137 0.80210 0.80539 0.81753 0.82431 0.85371 0.86970 0.87521 0.89740 0.92475 0.94071 0.96277 0.96547 0.97172 0.99463 1.00410 1.01348 1.02739 1.03809 1.06695 1.07301 1.08485 1.08975 1.11020 1.11528 1.11848 1.12506 1.13770 1.15149 1.17450 1.17811 1.18198 1.20884 1.23560 1.26037 1.28176 1.29681 1.36040 1.39919 1.45301 1.49093 1.59181 1.69132 1.74226 22.40018 22.47921 22.49171 22.56190 22.60318 22.60959 22.61682 22.64478 22.66646 22.67466 22.68383 22.69736 31.55172 41.51987 41.55469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.269034 -0.253864 -0.313114 -0.045463 -0.412427 -0.440978 -0.392807 -0.388111 -0.384001 -0.111652 -0.487779 -0.722011 0.246489 -0.262368 -0.665164 0.201046 0.182940 0.213141 0.213183 0.181401 0.198465 0.191215 0.192099 0.197116 0.199229 0.187292 0.240857 0.239986 0.223097 0.230588 0.228084 0.237340 0.201035 0.220854 0.233216 0.215201 0.248929 0.225967 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 O N C C C C C C C C C C C C -0.269034 -0.253864 -0.072256 0.155582 -0.016346 -0.046394 -0.003127 0.001105 0.002520 0.128334 -0.034093 -0.055552 0.246489 0.191703 0.024933 0.00000 1.93178855e-02 -1.76534826e-01 -7.63166080e-01 1.94376613e+02 -2.64714521e+00 1.28662548e+02 -1.97179526e+00 -1.02691304e-02 1.21005552e+02 -7.0071 -1.9876 -0.0004 0.0004 0.0008 14.9743 25.0538 29.0604 47.3867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7724 27.4308 47.2680 52.7188 64.9895 91.8441 96.1929 158.6426 169.5466 211.0305 218.6741 226.3752 262.4035 288.6465 299.2694 319.9594 357.6127 392.9912 398.4398 424.9503 447.7402 467.8088 477.8331 521.0494 568.1294 604.1874 682.5760 766.8540 781.6588 787.2543 813.0261 836.7982 844.2948 881.2386 886.3536 889.2821 904.9248 916.0707 921.1816 981.7187 1016.0658 1040.8391 1047.4215 1052.9633 1066.4638 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