Gaussian 09 GINC-KIMIK2024 CBGUSER 000236582 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26205.inp" -scrdir="/scratch/" chk=000236582.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 000236582 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 3 29 9 13 14 4 5 6 7 19 20 8 21 22 9 10 18 8 23 24 25 26 27 28 11 12 15 30 16 31 32 33 34 35 36 37 17 38 17 39 40 1.4475 0.9749 1.5001 1.4924 1.4924 1.551 1.5467 1.5482 1.5349 1.1099 1.1041 1.5339 1.103 1.1052 1.5528 1.5139 1.1263 1.5402 1.1046 1.1019 1.1038 1.1023 1.1111 1.1112 1.4039 1.4031 1.3957 1.094 1.3981 1.0888 1.1028 1.0993 1.1016 1.1012 1.0993 1.1088 1.3994 1.0882 1.3978 1.0882 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 9 9 13 1 1 1 4 4 5 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 9 9 10 4 4 4 8 8 23 5 5 5 7 7 25 2 2 2 6 6 27 6 6 11 10 10 15 10 10 16 2 2 2 32 32 33 2 2 2 35 35 36 11 11 17 12 12 17 15 15 16 1 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 13 14 14 4 5 6 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 9 10 18 10 18 18 8 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 11 12 12 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 17 39 39 16 40 40 110.6784 111.3348 111.2887 110.4342 108.0568 109.5428 105.3369 106.8242 113.4704 113.4746 107.4244 111.4157 109.7194 111.496 111.4809 105.3451 106.6851 110.7933 110.6845 112.5344 110.7881 105.4268 111.7861 112.6344 106.3099 109.5936 108.0074 108.298 106.8393 110.4487 111.5606 110.3507 111.4048 106.2876 106.2121 110.8007 111.5151 110.6942 111.4801 106.2163 107.9961 113.5754 110.6411 110.1385 109.4736 104.9669 121.0928 119.5085 119.3863 120.2682 119.1398 120.5914 120.169 120.0283 119.799 108.7322 115.0181 109.0484 108.5227 106.9387 108.2863 108.9401 115.0356 108.6786 108.3645 107.257 108.2973 120.1983 119.8639 119.9377 120.2431 119.7735 119.9833 119.7333 120.1144 120.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 10 10 10 18 18 18 3 3 9 9 18 18 4 4 4 23 23 23 24 24 24 6 6 12 12 6 6 11 11 10 10 30 30 10 10 31 31 11 11 38 38 12 12 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 3 3 3 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 6 6 27 28 6 27 28 32 33 34 32 33 34 35 36 37 35 36 37 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 10 18 9 10 18 9 10 18 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 11 12 11 12 11 12 5 25 26 5 25 26 5 25 26 15 30 15 30 16 31 16 31 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 62.9329 -53.092 -175.4802 -138.8101 98.7291 -19.0129 97.5164 -24.9445 -142.6864 60.7458 -61.1544 177.0125 -175.0963 63.0035 -58.8296 -173.313 64.8224 -56.756 62.5026 -59.362 179.0596 -116.6541 120.9587 4.6921 1.1308 -121.2565 122.4769 126.9325 4.5453 -111.7213 101.0687 -21.7358 -138.3202 -15.7358 -138.5403 104.8753 -141.5351 95.6604 -20.924 -49.7337 74.1793 -167.3682 68.2669 -167.8201 -49.3677 -169.5532 -45.6402 72.8122 13.8462 -106.1959 135.8236 136.1836 16.1416 -101.8389 -106.3888 133.5691 15.5886 24.319 -95.9544 145.9552 146.0276 25.7542 -92.3362 -96.2257 143.5009 25.4105 -122.4225 2.1214 117.0468 111.9722 -123.4839 -8.5585 -5.8112 118.7327 -126.3419 -51.3808 129.9081 73.7365 -104.9746 -168.6617 12.6272 -23.6481 96.6943 -145.3066 96.4569 -143.2007 -25.2017 -145.7235 -25.3811 92.6179 -179.181 1.086 -0.4684 179.7987 179.1505 -0.1408 0.4172 -178.874 0.1921 -179.9007 179.9212 -0.1717 -0.0902 -179.9745 179.2027 -0.6816 0.1385 -179.9968 -179.7686 0.0961 -0.1894 179.946 179.6947 -0.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10265 LenP2D= 33510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00247 0.00369 0.00384 0.00469 0.00540 0.00580 0.00849 0.00938 0.01594 0.01850 0.01967 0.02079 0.02093 0.02103 0.02111 0.02118 0.02122 0.02127 0.02153 0.02179 0.04024 0.04087 0.04302 0.04532 0.04766 0.04935 0.05175 0.05263 0.05410 0.05513 0.05561 0.05874 0.05914 0.06351 0.06795 0.06824 0.06913 0.06975 0.07115 0.07231 0.07330 0.07442 0.08321 0.09174 0.09364 0.09466 0.11184 0.13070 0.14044 0.15483 0.15889 0.15923 0.15994 0.16000 0.16000 0.16001 0.16005 0.16024 0.16045 0.16065 0.16470 0.17858 0.18390 0.18926 0.19424 0.20561 0.20858 0.21998 0.22049 0.23773 0.24454 0.25554 0.26379 0.27007 0.27645 0.28180 0.28544 0.29054 0.29783 0.30568 0.31523 0.32329 0.32572 0.32624 0.32701 0.33119 0.33178 0.33198 0.33207 0.33291 0.33357 0.33419 0.33448 0.33472 0.33494 0.33535 0.33687 0.33757 0.34162 0.34863 0.34960 0.35024 0.35096 0.35440 0.37266 0.38583 0.41627 0.41961 0.45264 0.45805 0.45958 0.48955 0.52216 RFO step: Lambda=-3.25720063D-08. 1 2 0.00059645 0.00000024 0.00000032 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82369 1.87197 2.79748 2.78705 2.78364 2.96933 2.93610 2.94074 2.95343 2.08894 2.08720 2.92343 2.08407 2.09364 2.94464 2.89196 2.09568 2.93671 2.09080 2.08719 2.09863 2.08649 2.11490 2.08412 2.68499 2.67785 2.66881 2.06866 2.67164 2.07403 2.08623 2.11836 2.08914 2.08817 2.12025 2.08721 2.67410 2.07235 2.67062 2.07181 2.07154 1.88839 1.97324 1.97803 1.95633 1.90857 1.91571 1.84819 1.81639 1.98299 1.99191 1.86724 1.93848 1.89974 1.93709 1.95641 1.86556 1.82214 1.94554 1.90753 2.00156 1.91100 1.87485 1.93456 1.99225 1.83220 1.94240 1.88555 1.86934 1.83523 1.92174 1.96520 1.90497 1.96657 1.87009 1.79860 1.93462 1.96908 1.93192 1.96962 1.86160 1.96175 1.94489 1.89700 1.91090 1.88853 1.85688 2.12251 2.09638 2.06420 2.10702 2.07441 2.10160 2.11553 2.08104 2.08652 1.91248 1.98436 1.91313 1.88684 1.88373 1.88048 1.91513 1.97502 1.92840 1.88449 1.87733 1.88032 2.10216 2.08926 2.09177 2.09480 2.09302 2.09535 2.08265 2.10072 2.09980 1.14614 -0.83618 -2.99404 -2.66446 1.46625 -0.57450 1.36803 -0.78444 -2.82519 0.97930 -1.13405 3.04348 -3.04208 1.12775 -0.97791 -3.04582 1.13142 -0.97866 0.97806 -1.12789 3.04521 -1.82750 2.33924 0.28994 0.21846 -1.89799 2.33590 2.39520 0.27875 -1.77054 1.46306 -0.70728 -2.77708 -0.57794 -2.74828 1.46511 -2.74895 1.36390 -0.70590 -0.90666 1.30323 -2.93836 1.18837 -2.88493 -0.84333 -3.01583 -0.80594 1.23566 0.21872 -1.83118 2.36628 2.33605 0.28615 -1.79958 -1.86248 2.37080 0.28508 0.71896 -1.34837 2.84840 2.85297 0.78564 -1.30077 -1.32169 2.89417 0.80775 -2.86143 -0.69006 1.32687 1.18456 -2.92726 -0.91032 -0.86295 1.30842 -2.95783 -1.03836 2.11883 1.16745 -1.95855 -3.05840 0.09878 -0.57262 1.49660 -2.70169 1.48864 -2.72533 -0.64043 -2.71930 -0.65008 1.43481 -3.13107 0.02940 -0.00479 -3.12751 3.12996 0.00391 0.00344 -3.12260 0.00297 -3.13859 3.12539 -0.01617 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0.00001 -0.00001 0.00012 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00010 0.00001 0.00017 -0.00003 -0.00005 -0.00001 0.00002 -0.00013 -0.00002 -0.00004 0.00008 0.00008 0.00004 0.00011 -0.00003 -0.00012 0.00000 -0.00001 -0.00010 0.00021 -0.00008 0.00004 -0.00001 -0.00009 0.00012 0.00002 -0.00007 0.00010 -0.00012 -0.00004 0.00012 0.00005 -0.00011 0.00005 -0.00003 -0.00007 0.00006 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00007 -0.00007 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00002 -0.00003 -0.00006 0.00004 0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00161 0.00169 0.00159 0.00017 0.00014 0.00015 0.00012 0.00008 0.00010 -0.00027 -0.00034 -0.00028 -0.00022 -0.00029 -0.00023 0.00023 0.00027 0.00028 0.00017 0.00020 0.00021 0.00081 0.00093 0.00091 0.00076 0.00088 0.00086 0.00070 0.00081 0.00079 -0.00039 -0.00034 -0.00039 -0.00026 -0.00021 -0.00026 -0.00018 -0.00013 -0.00017 -0.00029 -0.00015 -0.00019 -0.00034 -0.00019 -0.00024 -0.00042 -0.00027 -0.00032 -0.00096 -0.00116 -0.00107 -0.00113 -0.00133 -0.00124 -0.00100 -0.00120 -0.00111 -0.00032 -0.00047 -0.00034 -0.00022 -0.00037 -0.00024 -0.00032 -0.00046 -0.00033 0.00022 0.00025 0.00023 -0.00002 0.00001 -0.00001 0.00007 0.00010 0.00008 0.00043 0.00042 0.00050 0.00050 0.00047 0.00046 0.00080 0.00095 0.00087 0.00094 0.00108 0.00101 0.00088 0.00102 0.00095 0.00011 0.00006 0.00012 0.00007 -0.00018 -0.00021 -0.00019 -0.00022 0.00003 0.00001 0.00008 0.00006 0.00011 0.00008 0.00014 0.00011 -0.00011 0.00000 -0.00009 0.00002 0.00004 -0.00007 0.00008 -0.00004 2.82366 1.87197 2.79736 2.78697 2.78363 2.96932 2.93603 2.94079 2.95346 2.08895 2.08716 2.92347 2.08408 2.09364 2.94476 2.89193 2.09568 2.93670 2.09079 2.08719 2.09863 2.08650 2.11489 2.08413 2.68497 2.67786 2.66880 2.06865 2.67161 2.07402 2.08621 2.11838 2.08915 2.08817 2.12027 2.08721 2.67407 2.07235 2.67061 2.07180 2.07153 1.88840 1.97327 1.97803 1.95634 1.90846 1.91572 1.84836 1.81636 1.98294 1.99190 1.86725 1.93836 1.89972 1.93705 1.95649 1.86565 1.82219 1.94565 1.90750 2.00144 1.91100 1.87484 1.93446 1.99246 1.83212 1.94244 1.88555 1.86925 1.83535 1.92176 1.96513 1.90507 1.96645 1.87005 1.79872 1.93467 1.96897 1.93197 1.96959 1.86153 1.96180 1.94488 1.89699 1.91089 1.88849 1.85688 2.12258 2.09631 2.06420 2.10702 2.07436 2.10165 2.11553 2.08105 2.08651 1.91252 1.98439 1.91312 1.88686 1.88370 1.88042 1.91517 1.97503 1.92837 1.88444 1.87736 1.88032 2.10217 2.08924 2.09177 2.09480 2.09301 2.09535 2.08265 2.10072 2.09982 1.14775 -0.83449 -2.99244 -2.66429 1.46639 -0.57435 1.36815 -0.78436 -2.82510 0.97904 -1.13439 3.04320 -3.04230 1.12746 -0.97813 -3.04559 1.13169 -0.97838 0.97822 -1.12768 3.04543 -1.82669 2.34016 0.29085 0.21922 -1.89711 2.33676 2.39590 0.27957 -1.76975 1.46266 -0.70762 -2.77746 -0.57821 -2.74849 1.46485 -2.74913 1.36378 -0.70607 -0.90695 1.30308 -2.93855 1.18803 -2.88512 -0.84357 -3.01625 -0.80621 1.23534 0.21776 -1.83234 2.36521 2.33492 0.28482 -1.80082 -1.86348 2.36960 0.28397 0.71864 -1.34884 2.84806 2.85275 0.78528 -1.30101 -1.32200 2.89371 0.80742 -2.86121 -0.68981 1.32711 1.18455 -2.92724 -0.91032 -0.86288 1.30852 -2.95775 -1.03793 2.11925 1.16795 -1.95806 -3.05794 0.09924 -0.57181 1.49755 -2.70082 1.48958 -2.72424 -0.63942 -2.71842 -0.64906 1.43576 -3.13096 0.02946 -0.00467 -3.12744 3.12978 0.00370 0.00325 -3.12282 0.00300 -3.13858 3.12547 -0.01611 -0.00013 -3.13586 3.12590 -0.00983 0.00022 3.13812 -3.14139 -0.00348 -0.00164 -3.13955 3.13408 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.003294 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.880513e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 3 29 9 13 14 4 5 6 7 19 20 8 21 22 9 10 18 8 23 24 25 26 27 28 11 12 15 30 16 31 32 33 34 35 36 37 17 38 17 39 40 1.4942 0.9906 1.4804 1.4748 1.473 1.5713 1.5537 1.5562 1.5629 1.1054 1.1045 1.547 1.1028 1.1079 1.5582 1.5304 1.109 1.554 1.1064 1.1045 1.1105 1.1041 1.1192 1.1029 1.4208 1.4171 1.4123 1.0947 1.4138 1.0975 1.104 1.121 1.1055 1.105 1.122 1.1045 1.4151 1.0966 1.4132 1.0964 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 9 9 13 1 1 1 4 4 5 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 9 9 10 4 4 4 8 8 23 5 5 5 7 7 25 2 2 2 6 6 27 6 6 11 10 10 15 10 10 16 2 2 2 32 32 33 2 2 2 35 35 36 11 11 17 12 12 17 15 15 16 1 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 13 14 14 4 5 6 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 9 10 18 10 18 18 8 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 11 12 12 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 17 39 39 16 40 40 108.1967 113.0582 113.3325 112.0892 109.3528 109.7619 105.8933 104.0714 113.6169 114.128 106.9849 111.0669 108.8469 110.9872 112.0939 106.8889 104.4011 111.4714 109.2934 114.681 109.4925 107.4208 110.8419 114.1474 104.9772 111.2914 108.0342 107.1053 105.1508 110.1078 112.5977 109.1466 112.6759 107.1484 103.0523 110.8458 112.82 110.6911 112.851 106.6616 112.3998 111.434 108.6902 109.4864 108.2049 106.3913 121.6107 120.1135 118.27 120.7236 118.855 120.4125 121.2107 119.2346 119.5488 109.5773 113.6956 109.6142 108.1079 107.9297 107.7438 109.7289 113.1603 110.4894 107.9736 107.5629 107.7341 120.4448 119.7056 119.8496 120.0233 119.9212 120.0546 119.327 120.3627 120.3099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 29 29 29 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 10 10 10 18 18 18 3 3 9 9 18 18 4 4 4 23 23 23 24 24 24 6 6 12 12 6 6 11 11 10 10 30 30 10 10 31 31 11 11 38 38 12 12 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 3 3 3 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 6 6 27 28 6 27 28 32 33 34 32 33 34 35 36 37 35 36 37 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 10 18 9 10 18 9 10 18 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 11 12 11 12 11 12 5 25 26 5 25 26 5 25 26 15 30 15 30 16 31 16 31 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 65.669 -47.9095 -171.5457 -152.6625 84.01 -32.9165 78.3823 -44.9452 -161.8717 56.11 -64.9764 174.3784 -174.2984 64.6152 -56.03 -174.5124 64.8259 -56.0731 56.0385 -64.6233 174.4778 -104.7079 134.0285 16.6124 12.5169 -108.7467 133.8372 137.235 15.9715 -101.4447 83.8269 -40.524 -159.1148 -33.1136 -157.4646 83.9446 -157.5033 78.1457 -40.4451 -51.9477 74.6695 -168.3554 68.0885 -165.2943 -48.3192 -172.7941 -46.1769 70.7982 12.5318 -104.9188 135.5779 133.8458 16.3952 -103.1081 -106.7124 135.837 16.3337 41.1936 -77.2557 163.2014 163.4634 45.0141 -74.5288 -75.7271 165.8236 46.2807 -163.948 -39.5378 76.0243 67.8704 -167.7194 -52.1573 -49.4435 74.9667 -169.4712 -59.4935 121.3999 66.8898 -112.2169 -175.2335 5.6598 -32.8085 85.7488 -154.7954 85.2929 -156.1497 -36.694 -155.8045 -37.2471 82.2087 -179.3972 1.6844 -0.2746 -179.193 179.3334 0.2243 0.1972 -178.9119 0.1702 -179.828 179.0717 -0.9264 -0.0137 -179.676 179.0928 -0.5696 0.0188 179.8012 -179.983 -0.2007 -0.0964 -179.8788 179.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.136654 0.000000 1.447524 3.607582 0.000000 2.427454 3.778666 1.550954 0.000000 2.446533 4.915674 1.546712 2.487251 0.000000 2.382828 2.470011 1.548233 2.591369 2.587883 0.000000 3.448916 5.116889 2.487407 1.534927 2.458482 3.682818 0.000000 3.301019 5.783417 2.471322 2.469386 1.533879 3.771332 1.540187 0.000000 2.777207 1.500148 2.567624 3.178637 3.953016 1.552788 4.599234 4.989434 0.000000 3.025961 3.458739 2.548144 3.926478 2.956198 1.513911 4.787812 4.430713 2.505938 0.000000 2.910870 4.442322 3.062467 4.584771 3.334715 2.541277 5.435522 4.842185 3.196231 1.403906 0.000000 4.392936 3.951972 3.690127 4.912882 3.809767 2.520580 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-0.00244 -0.08602 1.17427 0.81405 0.72252 0.65489 0.86549 0.89385 0.91504 0.10670 0.14357 0.24936 1.17426 0.81411 0.72238 0.64863 0.87559 0.87406 0.92877 0.08696 0.12401 0.28445 1.17430 0.81382 0.72321 0.65331 0.85678 0.87039 0.90909 0.01618 0.04228 0.20595 1.17428 0.81424 0.72444 0.60610 0.90196 0.85013 0.91356 0.18159 0.07469 0.21054 1.17428 0.81421 0.72371 0.61629 0.87258 0.88075 0.91183 0.11365 0.12798 0.22677 1.17435 0.81408 0.72907 0.68471 0.94893 0.83767 0.83684 0.23398 0.08479 0.10340 1.17438 0.81381 0.75636 0.40181 0.84802 0.83008 0.91842 0.00459 0.02803 -0.23800 1.17434 0.81396 0.75099 0.54600 0.86657 0.83651 0.93386 0.14824 0.13583 0.19181 1.17436 0.81399 0.75222 0.53565 0.85926 0.84323 0.92880 0.15269 0.18740 0.22768 1.17430 0.81431 0.73621 0.68542 0.83637 0.90347 0.93711 0.13237 0.19313 0.22728 1.17429 0.81427 0.73448 0.69560 0.85225 0.88985 0.93466 0.13443 0.17470 0.22548 1.17438 0.81408 0.75373 0.52084 0.85313 0.84085 0.92944 0.08076 0.15422 0.12946 1.17438 0.81411 0.75442 0.51381 0.86036 0.83776 0.92500 0.15799 0.13471 0.05996 1.17438 0.81414 0.75395 0.52334 0.86480 0.84735 0.91173 0.17973 0.19855 -0.01135 0.50568 0.25533 0.51872 0.26809 0.51335 0.25836 0.51280 0.24095 0.51364 0.25160 0.51650 0.26325 0.51748 0.26102 0.51780 0.27597 0.51645 0.25635 0.51183 0.24482 0.51330 0.25278 0.49624 0.17262 0.51071 0.18724 0.52031 0.23678 0.51434 0.24804 0.51710 0.28581 0.51522 0.26686 0.51531 0.26113 0.51587 0.28504 0.51862 0.26375 0.52093 0.25502 0.52078 0.25522 0.52077 0.25250 2.1248 0.4375 -0.1566 2.1750 -97.6373 -100.7272 -101.3035 0.6587 -2.5990 1.4703 2.2520 -0.8379 -1.4141 0.6587 -2.5990 1.4703 -6.1534 0.8719 -7.0804 -18.0483 -18.8004 -7.8097 -2.1583 -17.9953 -1.8425 1.7135 -2850.4316 -2496.5420 -627.8669 -100.9270 -134.2568 -136.0543 -163.6846 -88.5540 -176.9614 -843.7027 -548.6861 -507.5914 -62.1905 -16.8584 -38.5126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275180 0.000000 1.494230 3.869793 0.000000 2.501564 4.388888 1.571303 0.000000 2.493331 5.126917 1.553719 2.463772 0.000000 2.434736 2.525398 1.556173 2.617225 2.610065 0.000000 3.414287 5.844716 2.519200 1.562887 2.427797 3.798124 0.000000 3.121085 6.249441 2.450082 2.475327 1.547015 3.850071 1.554042 0.000000 2.820516 1.480362 2.564232 3.183815 3.970843 1.558238 4.668594 4.994237 0.000000 3.109596 3.099684 2.590780 3.977150 3.025876 1.530358 4.909624 4.529459 2.549881 0.000000 3.060214 3.886430 3.195936 4.727786 3.554995 2.576849 5.616770 4.982239 3.203700 1.420834 0.000000 4.460201 3.651578 3.689879 4.912743 3.777167 2.554620 5.677985 5.295154 3.582790 1.417056 2.435985 0.000000 5.071545 1.474845 5.020754 5.538755 6.361619 3.797683 7.061575 7.456491 2.465136 4.172474 4.585733 4.770196 0.000000 5.143715 1.473040 4.413639 4.505531 5.591270 3.191061 5.870963 6.555567 2.467523 4.023610 5.083269 4.285225 2.445190 0.000000 4.375310 4.920712 4.521206 6.073405 4.592053 3.873872 6.838648 6.033517 4.496565 2.462443 1.412274 2.813728 5.469238 6.120273 0.000000 5.452792 4.739890 4.887757 6.222438 4.771021 3.863576 6.892855 6.298885 4.777966 2.466384 2.822917 1.413769 5.627131 5.476795 2.441040 0.000000 5.423465 5.289754 5.231646 6.722010 5.121487 4.385401 7.407303 6.627785 5.156755 2.855207 2.454026 2.448543 5.942710 6.295896 1.415075 1.413233 0.000000 3.361569 2.681043 2.131553 2.698380 2.880814 1.108985 3.734240 4.014385 2.174377 2.137803 3.451145 2.575313 4.128594 2.822776 4.599396 3.987631 4.820513 0.000000 3.338181 3.968393 2.222533 1.105417 3.136926 2.643470 2.214069 3.324638 3.063194 4.107666 5.099306 4.839079 5.196251 3.754485 6.428817 6.227575 6.916730 2.334677 0.000000 2.475500 4.574141 2.193214 1.104499 3.295927 3.198030 2.227348 3.141031 3.293942 4.582269 5.132950 5.676679 5.496244 4.775670 6.524680 6.964719 7.333230 3.484492 1.775181 0.000000 2.627011 5.508585 2.210140 3.426208 1.102843 3.032798 3.430330 2.243735 4.366837 2.933256 3.065727 3.691978 6.635276 6.187929 3.894112 4.409757 4.500222 3.518639 4.146443 4.110739 0.000000 3.420419 5.134296 2.186095 2.894578 1.107908 2.717116 2.783049 2.182785 4.225120 3.015945 3.860764 3.353583 6.491039 5.403003 4.767155 4.370577 4.990183 2.588740 3.218096 3.908926 1.781948 0.000000 4.304576 6.090789 3.148421 2.203564 2.870759 4.135643 1.106405 2.183359 5.108994 5.213802 6.118412 5.733002 7.410572 5.890488 7.278911 6.961176 7.656136 3.771009 2.357747 3.035735 3.927262 2.791148 0.000000 3.973247 6.615558 3.386939 2.233639 3.396608 4.728648 1.104496 2.226744 5.396777 5.899185 6.507111 6.744950 7.734858 6.609474 7.755106 7.959615 8.413183 4.723492 2.874377 2.420198 4.299752 3.856011 1.778950 0.000000 2.953864 6.695334 2.841704 2.944204 2.202114 4.358035 2.206340 1.110546 5.321255 4.982851 5.153552 5.925002 7.763521 7.157078 6.190685 6.851251 6.972245 4.746673 3.966028 3.261039 2.526642 3.100752 3.080751 2.461666 0.000000 4.168917 7.140970 3.436600 3.436107 2.221996 4.700994 2.228629 1.104123 5.964859 5.219895 5.697007 5.776848 8.409108 7.366605 6.598300 6.671455 7.046887 4.724071 4.138583 4.162745 2.725559 2.481126 2.434039 2.755746 1.776383 0.000000 2.879847 2.157508 2.652921 2.707229 4.179496 2.200930 4.269282 4.886643 1.119156 3.503248 4.146420 4.544291 2.952575 2.652289 5.500468 5.809950 6.216471 2.612106 2.529550 2.550385 4.757557 4.519622 4.756295 4.826184 5.165163 5.905596 0.000000 2.601318 2.110486 2.917357 3.768572 4.284420 2.172145 5.206050 5.320010 1.102868 2.709606 2.833721 3.923580 2.523427 3.383718 4.084781 4.908672 4.979948 3.070332 3.905612 3.696488 4.448583 4.730863 5.807026 5.866783 5.445184 6.330615 1.779170 0.000000 0.990606 5.240488 2.034330 2.708528 2.569584 3.299048 3.214794 2.740010 3.773395 3.930426 3.789897 5.223178 6.028132 6.034026 4.994320 6.158825 6.067743 4.119090 3.726549 2.586294 2.652697 3.637795 4.225441 3.586341 2.256328 3.756571 3.689427 3.557157 0.000000 2.389046 4.072251 3.022358 4.495419 3.591353 2.772934 5.432479 4.817655 3.113270 2.172172 1.094685 3.425732 4.613231 5.343244 2.181305 3.917519 3.447265 3.822859 5.026043 4.687079 3.113632 4.178465 6.107477 6.191268 4.775210 5.647864 3.880689 2.473160 3.072567 0.000000 4.954906 3.651155 3.914086 4.852503 4.001300 2.745397 5.568495 5.405937 3.773713 2.175259 3.431569 1.097528 4.915814 3.893011 3.911164 2.175718 3.439781 2.299423 4.560105 5.707135 4.175564 3.341531 5.427598 6.651225 6.189517 5.820854 4.604638 4.378339 5.708748 4.332742 0.000000 4.880701 2.117806 5.086112 5.843157 6.369571 3.928064 7.337300 7.529629 2.689941 4.009764 4.079090 4.720712 1.103985 3.394723 4.837483 5.392565 5.449213 4.496104 5.693626 5.768566 6.466361 6.606488 7.795579 8.019120 7.725110 8.494846 3.350281 2.296944 5.827356 4.024993 5.104081 0.000000 5.268255 2.181885 5.332604 5.600364 6.792502 4.336991 7.160281 7.712264 2.828768 4.975660 5.354330 5.712203 1.120990 2.803970 6.347988 6.655075 6.943223 4.675298 5.252421 5.358133 7.152340 7.017283 7.564238 7.696119 7.946080 8.717792 2.899281 2.857590 6.155990 5.195405 5.817371 1.801300 0.000000 6.097546 2.119436 5.927955 6.435510 7.188296 4.582353 7.929405 8.343029 3.412820 4.800859 5.281587 5.120783 1.105526 2.668053 5.988612 5.848615 6.253022 4.742623 5.978792 6.471040 7.457753 7.191573 8.175173 8.643428 8.725340 9.247114 3.925863 3.565403 7.067996 5.463355 5.160662 1.786735 1.798382 0.000000 6.156985 2.118924 5.430517 5.583405 6.526021 4.100981 6.905124 7.559799 3.414801 4.674464 5.713917 4.679482 2.669187 1.105011 6.581647 5.707041 6.586135 3.679560 4.797010 5.879465 7.068402 6.241275 6.847052 7.666595 8.197743 8.323610 3.708281 4.210542 7.072961 6.084842 4.213119 3.655775 3.122937 2.412865 0.000000 5.337932 2.174570 4.697384 4.457335 5.994096 3.754238 5.851075 6.744940 2.823496 4.834475 5.823906 5.269149 2.796251 1.121987 6.968661 6.513644 7.275782 3.438383 3.649601 4.526052 6.690873 5.910285 5.905984 6.431567 7.285762 7.602810 2.550211 3.703311 6.155535 5.910848 4.888430 3.816687 2.692188 3.117410 1.801405 0.000000 5.022689 2.128091 4.012268 4.038244 4.982719 2.866324 5.230000 5.920218 2.707593 3.756828 5.011629 3.853491 3.403150 1.104504 6.052515 5.135870 6.112750 2.152213 3.192746 4.535174 5.665164 4.631478 5.094509 6.043729 6.649572 6.628187 2.893328 3.760661 5.850357 5.377577 3.258802 4.226049 3.829582 3.660457 1.782569 1.798257 0.000000 4.804929 5.719423 5.229265 6.788581 5.291134 4.750639 7.526966 6.625665 5.229216 3.452101 2.175339 3.910358 6.079328 7.011116 1.096643 3.435923 2.179411 5.574396 7.248670 7.128929 4.474329 5.608921 8.065585 8.370367 6.618720 7.193010 6.183331 4.629888 5.316131 2.509923 5.007793 5.300493 6.894078 6.624624 7.478721 7.804562 7.027227 0.000000 6.474674 5.434891 5.785240 7.022848 5.566649 4.732815 7.613976 7.052559 5.651576 3.455099 3.919233 2.178768 6.324266 5.983141 3.437319 1.096354 2.179720 4.657585 6.926158 7.832731 5.259390 5.001915 7.549364 8.704823 7.691523 7.314074 6.663819 5.880280 7.167545 5.013836 2.501924 6.175029 7.385341 6.391105 6.059409 7.064370 5.573567 4.345718 0.000000 6.428472 6.273640 6.295721 7.797225 6.093063 5.481593 8.427434 7.567024 6.215370 3.951419 3.447958 3.443876 6.819617 7.277780 2.184564 2.182340 1.096213 5.893928 8.004160 8.407977 5.391124 5.942499 8.661971 9.430730 7.879451 7.912748 7.286626 5.985418 7.025289 4.354524 4.346733 6.263916 7.843879 7.041177 7.480991 8.283213 7.114958 2.515013 2.515552 0.000000 0.5111371 0.3857026 0.2680381 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10245 LenP2D= 33343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.82D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.998633216684 -714.111841539149 -0.113208322465 -714.340988019822 -0.229146480673 -714.344458697161 -0.003470677339 -714.350286954298 -0.005828257137 -714.350658152906 -0.000371198608 -714.350687809058 -0.000029656151 -714.350691564689 -0.000003755632 -714.350967419633 -0.000275854943 -714.350967907852 -0.000000488219 -714.350967847505 0.000000060347 -714.350968017902 -0.000000170397 -714.350968025086 -0.000000007184 -714.350968025418 -0.000000000332 -714.350968025434 -0.000000000016 -714.350968025472 -0.000000000038 -714.350968025 16 7.112481470925e+02 -4.214038885662e+03 1.512477148455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.35949573e-01 1.72130421e-01 -6.16024909e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012437548 0.007208976 -0.025141935 -0.003926439 0.017184071 -0.014520578 -0.001606546 -0.001247902 0.007155155 0.000709551 0.007599060 0.006368184 -0.003084034 -0.005586464 0.006795633 0.006094820 -0.005068046 0.005896420 0.009233879 0.002121676 0.008550740 0.006953314 -0.007829603 -0.000376729 -0.000929435 0.002941696 0.006148415 0.008348991 0.004571023 0.007288609 0.003345749 0.001953565 -0.011437814 -0.000206142 0.001286256 0.004143652 -0.000035916 -0.009472345 0.012458921 -0.004136106 -0.012297412 0.013858019 -0.001769751 -0.003310332 -0.007397706 -0.006819518 -0.003079322 0.007706286 -0.007414177 -0.007351922 -0.001503552 -0.002341867 0.000966881 -0.012853756 0.004460405 -0.008080508 -0.002707526 -0.000966201 -0.000264610 -0.001939929 -0.001812462 0.000496557 -0.000602690 0.000059753 0.001771493 0.001443209 -0.000774103 -0.000796297 0.001095098 0.002675537 0.000398220 0.000564497 0.001672657 0.000280444 -0.002589046 0.001348843 -0.001611049 0.000498008 0.000353667 0.003012607 0.002424805 0.002070613 0.001918325 0.005824327 0.011495612 -0.004308320 -0.004330249 -0.000263024 0.000120758 0.000936442 0.001797283 0.002294749 0.004468668 -0.000688433 -0.000669203 -0.001305050 0.002059939 0.006024492 -0.008982061 0.000138131 0.002432782 0.001907051 -0.000767590 0.002230125 0.002041415 0.000975569 0.005448441 -0.009944478 -0.004837152 0.007255361 -0.000026163 -0.000819381 -0.002253744 -0.005206419 -0.003575018 -0.001933434 0.004088136 -0.004583471 -0.004357046 -0.000796007 0.025141935 0.005945473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.372123964856 -714.372148111172 -0.000024146316 -714.372148104151 0.000000007020 -714.372148210704 -0.000000106553 -714.372148221509 -0.000000010804 -714.372148223428 -0.000000001919 -714.372148223500 -0.000000000073 -714.372148223543 -0.000000000043 -714.372148224 8 7.105814016789e+02 -4.189967819754e+03 1.500789223671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|39 H 1S|2S|40 H 1S|2S 1.13235 0.85943 0.94075 0.94168 1.16022 1.28682 0.98797 0.39631 0.49213 0.28907 1.15936 0.83097 0.82977 0.72484 1.03705 1.05913 0.92238 0.20660 0.23700 0.06217 1.17457 0.81382 0.74314 0.51390 0.89928 0.88742 0.68378 0.00799 -0.00324 -0.08986 1.17431 0.81414 0.72216 0.65749 0.84836 0.88835 0.92091 0.10139 0.15452 0.27687 1.17429 0.81412 0.72251 0.65153 0.86957 0.87314 0.92202 0.08780 0.14025 0.27202 1.17430 0.81383 0.72001 0.68498 0.86200 0.86243 0.90816 0.03654 0.06898 0.19158 1.17432 0.81425 0.72386 0.61797 0.89440 0.84197 0.91105 0.16987 0.08108 0.19959 1.17432 0.81422 0.72320 0.63039 0.86095 0.88612 0.90190 0.09668 0.16219 0.20334 1.17435 0.81408 0.72849 0.66898 0.86879 0.86007 0.89471 0.15938 0.11284 0.13959 1.17441 0.81386 0.75654 0.40451 0.84444 0.81230 0.91817 -0.03542 0.04922 -0.29880 1.17438 0.81399 0.75134 0.56091 0.86042 0.82055 0.93596 0.12421 0.17420 0.19903 1.17440 0.81401 0.75284 0.55521 0.85817 0.82602 0.92596 0.16340 0.19030 0.19990 1.17431 0.81432 0.73506 0.68352 0.89139 0.87988 0.90050 0.17441 0.17162 0.19461 1.17430 0.81433 0.73392 0.68717 0.92212 0.91017 0.84221 0.21742 0.19666 0.12774 1.17441 0.81411 0.75340 0.53168 0.85444 0.82192 0.92821 0.09498 0.16525 0.10464 1.17441 0.81414 0.75423 0.52271 0.85730 0.82108 0.92635 0.12921 0.16359 0.06984 1.17442 0.81417 0.75392 0.53617 0.86540 0.82851 0.90937 0.18379 0.20678 -0.02195 0.51687 0.28332 0.51552 0.25929 0.51170 0.25406 0.51187 0.22284 0.51199 0.27758 0.51506 0.27246 0.51548 0.26542 0.51529 0.30015 0.51462 0.25428 0.51470 0.27485 0.51542 0.24044 0.49044 0.17967 0.51257 0.20680 0.51754 0.26431 0.51368 0.25164 0.50933 0.30758 0.51341 0.26953 0.51336 0.26275 0.50831 0.30621 0.51589 0.26764 0.51696 0.26498 0.51693 0.26425 0.51656 0.26153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.486748 -0.069281 0.369207 -0.558503 -0.527262 -0.322821 -0.428378 -0.453309 -0.421264 0.560770 -0.414975 -0.460227 -0.619605 -0.626028 -0.243040 -0.232869 -0.250586 0.199811 0.225194 0.234233 0.265293 0.210428 0.212484 0.219094 0.184561 0.231102 0.210445 0.244134 0.329898 0.280628 0.218145 0.234680 0.183090 0.217062 0.223892 0.185476 0.216467 0.218069 0.218819 0.221915 0.00000 9.27397144e-01 8.12040993e-02 2.17477126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3572 0.2064 0.5528 2.4299 -98.7846 -101.5092 -99.0018 -0.2549 -0.8665 2.1880 0.9806 -1.7440 0.7634 -0.2549 -0.8665 2.1880 -5.1783 -10.1336 -4.5052 -20.4823 -26.5917 -11.8251 -8.5956 -16.5856 -1.2370 2.3016 -3111.8058 -2301.0082 -671.2203 67.9770 -15.3409 7.2070 -89.9558 8.1053 -86.2049 -838.9884 -594.5875 -487.6910 -32.4405 5.2024 8.7426 0 -714.3721482 7.757E-9 1.319E-5 0.7290352,-1.2966201,0.567585,-0.1895437,-0.6442066,1.6267407 C01 [X(C15H23N1O1)] 0.9273971 0.0812041 0.2174771 @ 0.000034420 0.000014007 0.000017102 0.000008969 -0.000029398 -0.000017197 -0.000007264 0.000004386 -0.000025175 0.000025719 0.000019389 -0.000015613 -0.000016452 0.000026967 0.000000591 -0.000024324 -0.000056011 0.000019315 -0.000023197 -0.000026660 -0.000000047 0.000015874 0.000023589 -0.000018740 -0.000018099 0.000051094 0.000011873 -0.000010424 0.000011586 -0.000014089 -0.000012930 -0.000019729 0.000005734 -0.000009662 0.000002627 0.000002733 0.000005855 -0.000006444 -0.000011174 0.000004955 0.000009873 0.000024656 -0.000003939 0.000001558 0.000027747 0.000009874 0.000007664 -0.000004613 0.000005453 0.000010326 -0.000008060 0.000002884 -0.000013590 0.000002559 -0.000010068 -0.000004889 0.000003051 -0.000005934 -0.000004625 0.000001294 0.000008877 -0.000006986 -0.000005051 0.000000842 -0.000002838 -0.000007705 0.000009921 0.000005185 -0.000007760 -0.000004488 -0.000001961 -0.000010987 0.000002710 -0.000006836 -0.000001717 -0.000005209 -0.000002741 -0.000001084 0.000000665 0.000001350 0.000000850 -0.000007065 -0.000003973 -0.000000362 -0.000009721 -0.000010434 -0.000002514 0.000002387 0.000005039 0.000006429 0.000005255 -0.000012439 -0.000001186 0.000002417 0.000003201 0.000013343 -0.000000169 0.000004599 0.000008711 0.000003448 0.000001021 0.000006987 0.000007559 0.000000842 -0.000000207 0.000000636 0.000002281 0.000002343 0.000001027 -0.000006974 -0.000003775 0.000000356 0.000002943 0.000004137 0.000003816 0.000002309 -0.000003011 0.000005023 0.000004693 0.000000612 210.1665999999999 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000236582 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7623.inp" -scrdir="/scratch/" chk=000236582-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 000236582 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000066 0.075850 0.027379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.468137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.2250062821 216 500 216 64 64 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275180 0.000000 1.494231 3.869793 0.000000 2.501563 4.388887 1.571302 0.000000 2.493331 5.126917 1.553719 2.463773 0.000000 2.434737 2.525398 1.556173 2.617225 2.610066 0.000000 3.414288 5.844716 2.519200 1.562887 2.427797 3.798124 0.000000 3.121085 6.249441 2.450082 2.475327 1.547015 3.850071 1.554041 0.000000 2.820516 1.480362 2.564232 3.183814 3.970844 1.558238 4.668594 4.994237 0.000000 3.109596 3.099683 2.590780 3.977150 3.025876 1.530358 4.909625 4.529459 2.549881 0.000000 3.060214 3.886430 3.195937 4.727786 3.554996 2.576850 5.616771 4.982240 3.203700 1.420835 0.000000 4.460201 3.651578 3.689879 4.912742 3.777167 2.554620 5.677984 5.295154 3.582791 1.417056 2.435986 0.000000 5.071545 1.474845 5.020754 5.538755 6.361619 3.797682 7.061575 7.456491 2.465136 4.172473 4.585733 4.770196 0.000000 5.143716 1.473040 4.413639 4.505531 5.591270 3.191060 5.870962 6.555567 2.467522 4.023610 5.083269 4.285224 2.445191 0.000000 4.375310 4.920712 4.521207 6.073405 4.592053 3.873873 6.838649 6.033518 4.496566 2.462444 1.412274 2.813729 5.469238 6.120273 0.000000 5.452792 4.739890 4.887757 6.222438 4.771022 3.863576 6.892855 6.298885 4.777966 2.466384 2.822918 1.413769 5.627131 5.476794 2.441040 0.000000 5.423466 5.289754 5.231646 6.722010 5.121487 4.385401 7.407303 6.627785 5.156756 2.855207 2.454027 2.448543 5.942710 6.295896 1.415076 1.413233 0.000000 3.361569 2.681043 2.131553 2.698379 2.880814 1.108985 3.734240 4.014385 2.174377 2.137803 3.451145 2.575313 4.128594 2.822776 4.599396 3.987631 4.820514 0.000000 3.338181 3.968393 2.222533 1.105417 3.136925 2.643469 2.214069 3.324637 3.063194 4.107665 5.099306 4.839079 5.196251 3.754485 6.428817 6.227575 6.916730 2.334676 0.000000 2.475500 4.574141 2.193214 1.104499 3.295927 3.198030 2.227348 3.141030 3.293942 4.582269 5.132950 5.676679 5.496244 4.775670 6.524681 6.964719 7.333230 3.484492 1.775182 0.000000 2.627011 5.508584 2.210140 3.426208 1.102843 3.032798 3.430330 2.243735 4.366837 2.933256 3.065727 3.691978 6.635276 6.187928 3.894112 4.409757 4.500223 3.518638 4.146442 4.110739 0.000000 3.420420 5.134296 2.186095 2.894578 1.107909 2.717116 2.783049 2.182785 4.225120 3.015946 3.860765 3.353583 6.491038 5.403002 4.767156 4.370577 4.990183 2.588740 3.218095 3.908926 1.781948 0.000000 4.304576 6.090788 3.148421 2.203564 2.870759 4.135642 1.106405 2.183359 5.108993 5.213802 6.118412 5.733001 7.410571 5.890487 7.278911 6.961176 7.656136 3.771008 2.357746 3.035735 3.927261 2.791147 0.000000 3.973247 6.615557 3.386939 2.233639 3.396608 4.728648 1.104496 2.226743 5.396777 5.899185 6.507111 6.744950 7.734858 6.609473 7.755106 7.959615 8.413183 4.723492 2.874377 2.420198 4.299751 3.856011 1.778950 0.000000 2.953864 6.695334 2.841704 2.944205 2.202114 4.358035 2.206341 1.110547 5.321255 4.982851 5.153553 5.925002 7.763521 7.157078 6.190684 6.851251 6.972245 4.746673 3.966028 3.261039 2.526642 3.100752 3.080752 2.461666 0.000000 4.168916 7.140970 3.436600 3.436107 2.221996 4.700993 2.228629 1.104122 5.964858 5.219895 5.697007 5.776848 8.409108 7.366604 6.598300 6.671455 7.046886 4.724070 4.138582 4.162745 2.725558 2.481126 2.434039 2.755745 1.776382 0.000000 2.879848 2.157507 2.652921 2.707229 4.179496 2.200930 4.269282 4.886643 1.119156 3.503248 4.146420 4.544291 2.952575 2.652288 5.500468 5.809950 6.216472 2.612106 2.529550 2.550386 4.757557 4.519622 4.756294 4.826184 5.165164 5.905596 0.000000 2.601318 2.110486 2.917357 3.768572 4.284420 2.172145 5.206050 5.320010 1.102868 2.709606 2.833721 3.923580 2.523426 3.383717 4.084782 4.908672 4.979948 3.070332 3.905612 3.696488 4.448583 4.730863 5.807026 5.866783 5.445184 6.330615 1.779170 0.000000 0.990605 5.240487 2.034330 2.708528 2.569584 3.299048 3.214794 2.740011 3.773395 3.930426 3.789896 5.223178 6.028132 6.034026 4.994320 6.158825 6.067743 4.119090 3.726548 2.586294 2.652697 3.637795 4.225441 3.586341 2.256329 3.756571 3.689428 3.557157 0.000000 2.389046 4.072251 3.022358 4.495418 3.591353 2.772935 5.432479 4.817654 3.113270 2.172171 1.094685 3.425733 4.613231 5.343243 2.181305 3.917519 3.447266 3.822859 5.026042 4.687079 3.113631 4.178465 6.107476 6.191267 4.775209 5.647864 3.880689 2.473160 3.072566 0.000000 4.954906 3.651155 3.914085 4.852503 4.001300 2.745397 5.568495 5.405938 3.773713 2.175259 3.431569 1.097528 4.915814 3.893011 3.911165 2.175718 3.439782 2.299423 4.560104 5.707135 4.175564 3.341531 5.427597 6.651225 6.189517 5.820853 4.604638 4.378339 5.708748 4.332742 0.000000 4.880702 2.117806 5.086113 5.843157 6.369572 3.928064 7.337300 7.529629 2.689941 4.009764 4.079090 4.720712 1.103984 3.394723 4.837484 5.392565 5.449213 4.496104 5.693626 5.768567 6.466361 6.606489 7.795579 8.019120 7.725110 8.494846 3.350281 2.296944 5.827356 4.024993 5.104081 0.000000 5.268255 2.181884 5.332603 5.600363 6.792502 4.336990 7.160281 7.712264 2.828768 4.975659 5.354329 5.712203 1.120990 2.803970 6.347988 6.655074 6.943223 4.675297 5.252421 5.358133 7.152339 7.017283 7.564237 7.696119 7.946080 8.717791 2.899281 2.857589 6.155989 5.195404 5.817371 1.801300 0.000000 6.097546 2.119436 5.927955 6.435510 7.188296 4.582352 7.929405 8.343029 3.412819 4.800859 5.281587 5.120783 1.105526 2.668053 5.988612 5.848615 6.253022 4.742623 5.978792 6.471040 7.457753 7.191573 8.175172 8.643428 8.725339 9.247114 3.925862 3.565403 7.067995 5.463355 5.160662 1.786735 1.798381 0.000000 6.156985 2.118925 5.430517 5.583406 6.526022 4.100981 6.905125 7.559799 3.414801 4.674464 5.713918 4.679482 2.669187 1.105012 6.581648 5.707041 6.586135 3.679561 4.797011 5.879466 7.068402 6.241275 6.847052 7.666596 8.197744 8.323611 3.708281 4.210542 7.072961 6.084843 4.213120 3.655775 3.122937 2.412865 0.000000 5.337933 2.174570 4.697384 4.457335 5.994097 3.754238 5.851075 6.744940 2.823496 4.834475 5.823906 5.269149 2.796252 1.121987 6.968662 6.513644 7.275782 3.438383 3.649601 4.526053 6.690873 5.910284 5.905984 6.431567 7.285762 7.602810 2.550211 3.703312 6.155535 5.910848 4.888429 3.816687 2.692188 3.117411 1.801406 0.000000 5.022689 2.128091 4.012268 4.038244 4.982719 2.866324 5.230000 5.920218 2.707593 3.756828 5.011629 3.853490 3.403150 1.104503 6.052516 5.135871 6.112750 2.152213 3.192745 4.535174 5.665163 4.631478 5.094508 6.043729 6.649572 6.628186 2.893328 3.760661 5.850356 5.377577 3.258802 4.226050 3.829581 3.660457 1.782570 1.798257 0.000000 4.804929 5.719423 5.229265 6.788581 5.291134 4.750640 7.526966 6.625665 5.229217 3.452101 2.175338 3.910358 6.079328 7.011116 1.096642 3.435923 2.179412 5.574396 7.248669 7.128929 4.474329 5.608921 8.065584 8.370366 6.618719 7.193010 6.183331 4.629888 5.316130 2.509924 5.007794 5.300493 6.894078 6.624625 7.478722 7.804562 7.027227 0.000000 6.474675 5.434892 5.785241 7.022848 5.566650 4.732815 7.613976 7.052560 5.651577 3.455099 3.919233 2.178769 6.324266 5.983141 3.437319 1.096354 2.179720 4.657585 6.926158 7.832732 5.259391 5.001916 7.549364 8.704823 7.691523 7.314074 6.663819 5.880280 7.167546 5.013837 2.501924 6.175030 7.385341 6.391105 6.059410 7.064370 5.573568 4.345719 0.000000 6.428473 6.273640 6.295721 7.797225 6.093064 5.481594 8.427434 7.567025 6.215371 3.951419 3.447959 3.443877 6.819617 7.277781 2.184564 2.182340 1.096213 5.893929 8.004160 8.407977 5.391124 5.942500 8.661972 9.430731 7.879451 7.912748 7.286627 5.985419 7.025290 4.354525 4.346734 6.263917 7.843879 7.041177 7.480991 8.283214 7.114959 2.515014 2.515553 0.000000 C15H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,14,17,15,16,7,8,11,12,4,5,9,10,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:40ONCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5s7;s2s6;s6;s10;s10;s2;s2;s11;s12;s15s16;s6;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s1;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5111371 0.3857026 0.2680381 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= 11026 NPrTT= 55041 LenC2= 10245 LenP2D= 33343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.82D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.030802364931 -714.133361129394 -0.102558764464 -714.358665799377 -0.225304669982 -714.364823127316 -0.006157327939 -714.371574677251 -0.006751549936 -714.371955392448 -0.000380715197 -714.371992800554 -0.000037408106 -714.371997372611 -0.000004572057 -714.372123108130 -0.000125735519 -714.372123439944 -0.000000331814 -714.372123464364 -0.000000024420 -714.372123627090 -0.000000162727 -714.372123639087 -0.000000011996 -714.372123639377 -0.000000000290 -714.372123639442 -0.000000000065 -714.372123639427 0.000000000015 -714.372123639 16 7.105814614497e+02 -4.189967621568e+03 1.500789030196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755405. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.23D+02 5.57D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 3.32D+01 9.81D-01. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 8.95D-02 3.87D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.60D-05 3.98D-04. 57 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 4.18D-09 6.60D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.54D-13 4.62D-08. 1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 2.79D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 541 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.469 -19.636 166.176 -3.119 -4.671 150.863 268.490 -52.301 261.266 -13.980 -15.041 304.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3305.100S 2017-12-16T01:16:30.000+01:00 -18.75141 -13.97734 -9.95259 -9.90548 -9.90330 -9.89984 -9.89890 -9.89677 -9.89673 -9.89478 -9.89162 -9.89113 -9.89045 -9.88963 -9.88847 -9.88770 -9.88276 -0.91957 -0.82519 -0.76363 -0.75055 -0.70470 -0.65710 -0.64996 -0.63893 -0.62767 -0.62401 -0.57139 -0.53317 -0.52555 -0.51237 -0.50769 -0.49004 -0.45005 -0.44486 -0.42440 -0.41152 -0.40717 -0.40287 -0.38970 -0.38654 -0.37404 -0.37235 -0.35725 -0.35010 -0.34691 -0.33488 -0.32985 -0.32143 -0.31515 -0.31146 -0.30789 -0.29955 -0.29495 -0.29409 -0.28908 -0.28736 -0.27699 -0.27161 -0.26029 -0.21147 -0.20822 -0.20233 -0.14792 -0.02291 -0.02058 0.03692 0.07676 0.08417 0.08844 0.09620 0.10234 0.10471 0.10799 0.11281 0.12120 0.12189 0.12999 0.13863 0.14423 0.14551 0.15012 0.15326 0.15855 0.16364 0.17246 0.17506 0.17952 0.18471 0.18628 0.19727 0.19875 0.20918 0.21703 0.22108 0.22463 0.22651 0.22811 0.23614 0.23885 0.24821 0.25790 0.26010 0.26601 0.27087 0.28419 0.28874 0.30141 0.30529 0.30811 0.31665 0.32126 0.32711 0.33595 0.34405 0.35294 0.36003 0.36880 0.37365 0.37609 0.38431 0.38673 0.39257 0.39524 0.40390 0.40718 0.42057 0.42879 0.43071 0.43722 0.43863 0.44295 0.44537 0.46245 0.47069 0.48689 0.49610 0.51847 0.52070 0.53649 0.55806 0.56675 0.59048 0.59860 0.60482 0.62237 0.63389 0.64868 0.66026 0.67676 0.69060 0.71093 0.72555 0.73950 0.77975 0.81567 0.83116 0.85081 0.86905 0.90674 0.90829 0.92037 0.92691 0.93489 0.94769 0.96538 0.97554 0.98830 0.99625 1.01947 1.03314 1.03660 1.04499 1.06581 1.07938 1.08213 1.10297 1.10646 1.11280 1.14110 1.14649 1.15791 1.17188 1.18416 1.20801 1.21845 1.23506 1.25031 1.26013 1.28951 1.32457 1.34555 1.38354 1.42368 1.46591 1.48547 1.51459 1.58335 1.77184 22.34889 22.49129 22.54215 22.57185 22.57613 22.60366 22.61426 22.61860 22.65245 22.68037 22.68668 22.69265 22.71112 22.75906 22.80135 31.54769 41.55819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.486699 -0.069036 0.368977 -0.558497 -0.527210 -0.322016 -0.428441 -0.453180 -0.421443 0.559792 -0.414443 -0.460098 -0.619742 -0.626158 -0.243082 -0.232870 -0.250475 0.199703 0.225184 0.234205 0.265309 0.210425 0.212478 0.219094 0.184529 0.231077 0.210430 0.244155 0.329896 0.280499 0.218144 0.234698 0.183078 0.217076 0.223909 0.185470 0.216475 0.218079 0.218820 0.221887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.156803 -0.069036 0.368977 -0.099108 -0.051476 -0.122313 0.003131 -0.037574 0.033142 0.559792 -0.133944 -0.241955 0.015110 -0.000304 -0.025002 -0.014049 -0.028588 0.00000 -9.04719661e-01 2.06419401e-01 -2.29059147e-01 1.78468517e+02 -1.96363730e+01 1.66176060e+02 -3.11852266e+00 -4.67129062e+00 1.50862680e+02 -20.0987 -11.1228 -0.0008 -0.0004 0.0004 6.3833 11.4667 28.6020 43.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3270 28.5039 43.2003 48.0232 61.8144 92.5520 128.7601 175.1501 198.3146 214.7299 220.8551 230.1294 259.5340 271.7639 279.6060 286.4863 300.5010 380.5537 406.9980 409.2546 427.5499 441.7082 462.7371 551.6042 565.6132 595.9692 616.8210 690.4464 705.8788 739.6642 769.2988 782.4650 792.4043 818.3806 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