Gaussian 09 GINC-KIMIK2064 CBGUSER 000037030 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,16,15,8,7,11,14,10,12,4,5,13,9,6,3,2,1/E:(1,2)/CRV:3.3,4.3,8.3,10.3,14.3,15.3/rA:43ONCCCC3CCC3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s6;s8s9;s5;s6;s2s11;s9;s12;s14s15;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5758.inp" -scrdir="/scratch/" chk=000037030.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037030 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 3 34 13 17 18 4 5 6 7 19 20 11 21 22 9 12 8 23 24 10 25 26 10 14 27 28 13 29 30 15 33 31 32 16 35 16 36 37 38 39 40 41 42 43 1.4458 0.973 1.4367 1.4717 1.4717 1.5433 1.5348 1.5328 1.5225 1.0993 1.0998 1.5249 1.0982 1.0928 1.4143 1.4154 1.5205 1.0977 1.0958 1.5216 1.0969 1.0975 1.5105 1.4129 1.0983 1.0946 1.525 1.0928 1.0967 1.3959 1.0876 1.0986 1.098 1.3913 1.0883 1.384 1.086 1.0855 1.094 1.096 1.0967 1.0957 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 13 13 17 1 1 1 4 4 5 3 3 3 7 7 19 3 3 3 11 11 21 3 3 9 4 4 4 8 8 23 7 7 7 10 10 25 6 6 10 8 8 8 9 9 27 5 5 5 13 13 29 6 6 15 2 2 2 11 11 31 9 9 16 12 12 16 14 14 15 2 2 2 38 38 39 2 2 2 41 41 42 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 34 17 18 18 4 5 6 5 6 6 7 19 20 19 20 20 11 21 22 21 22 22 9 12 12 8 23 24 23 24 24 10 25 26 25 26 26 10 14 14 9 27 28 27 28 28 13 29 30 29 30 30 15 33 33 11 31 32 31 32 32 16 35 35 16 36 36 15 37 37 38 39 40 39 40 40 41 42 43 42 43 43 108.3232 111.3911 111.4054 109.4316 103.9157 105.3129 108.7679 113.4921 113.537 111.1124 117.69 109.4741 108.0972 109.0704 107.1057 104.5882 110.8773 109.1025 112.4073 108.2631 109.2333 106.7939 123.4421 119.0826 117.462 113.9167 107.7708 110.7689 107.7418 110.4468 105.7861 113.2259 110.3924 107.4495 110.8595 108.0588 106.5443 124.0424 119.4203 116.5113 114.326 106.7698 111.6236 109.0128 109.9367 104.6375 112.0551 108.3435 110.8799 109.0073 108.8147 107.6248 122.2171 121.2661 116.5151 112.4266 111.2773 109.3979 109.5457 107.5782 106.367 121.6657 120.2779 118.0559 119.8067 119.9955 120.1972 119.4189 120.2263 120.3526 111.7645 112.2342 110.3157 109.2232 105.1251 107.8658 110.4472 110.5772 111.9842 106.6038 108.463 108.586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 34 34 34 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 9 9 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 6 14 14 14 6 6 10 10 5 5 5 29 29 29 30 30 30 6 6 33 33 9 9 35 35 12 12 36 36 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 4 5 6 11 31 32 11 31 32 38 39 40 38 39 40 41 42 43 41 42 43 7 19 20 7 19 20 7 19 20 11 21 22 11 21 22 11 21 22 9 12 9 12 9 12 8 23 24 8 23 24 8 23 24 13 29 30 13 29 30 13 29 30 10 14 10 14 15 33 15 33 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 16 35 16 35 2 31 32 2 31 32 2 31 32 16 36 16 36 15 37 15 37 14 37 14 37 -53.4219 -173.0016 67.824 -63.0763 60.2309 177.4712 174.4222 -62.2705 54.9698 69.8583 -53.2491 -173.5645 -166.5116 70.3811 -49.9344 -58.69 -176.4468 62.3079 177.6883 59.9315 -61.3138 -168.0931 66.6708 -46.696 -54.2423 -179.4784 67.1548 73.9074 -51.3287 -164.6955 -59.0409 60.1054 178.3695 -172.0509 -52.9047 65.3594 58.5595 177.7058 -64.0301 -169.4612 11.9009 -54.3067 127.0553 75.0589 -103.579 -68.2947 172.2205 56.938 57.1405 -62.3443 -177.6268 169.798 50.3132 -64.9693 177.7157 -61.9831 55.9143 58.0657 178.3669 -63.7357 -57.8709 62.4302 -179.6723 -1.4696 -179.5466 177.1889 -0.8881 179.795 0.2833 1.0759 -178.4357 68.8182 -56.1357 -171.9402 -171.6806 63.3655 -52.439 -56.5855 178.4606 62.6561 -79.3832 159.9778 46.1894 45.318 -75.3211 170.8906 161.7262 41.0872 -72.7012 61.0346 -179.5801 -65.4187 -120.8373 -1.4519 112.7095 0.114 179.842 -178.1054 1.6227 -178.875 56.8547 -58.3678 61.2107 -63.0596 -178.2821 -55.8984 179.8313 64.6088 -0.4546 179.8266 179.0789 -0.6399 0.5325 179.9937 -179.2014 0.2598 -0.3639 -179.8244 179.3544 -0.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11523 LenP2D= 37169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00243 0.00381 0.00412 0.00625 0.00695 0.00759 0.00805 0.00899 0.01048 0.01092 0.01436 0.01512 0.02023 0.02041 0.02063 0.02205 0.02216 0.02255 0.02513 0.02808 0.03081 0.03498 0.03796 0.03842 0.04507 0.04582 0.04695 0.04774 0.04860 0.05004 0.05066 0.05632 0.05798 0.06223 0.06403 0.06983 0.06996 0.07357 0.07446 0.07767 0.08162 0.08296 0.08562 0.08682 0.08824 0.09181 0.09487 0.09656 0.09869 0.11340 0.12215 0.12455 0.12586 0.13029 0.13455 0.14847 0.15414 0.15680 0.15968 0.15999 0.16000 0.16003 0.16026 0.16034 0.16120 0.16294 0.16400 0.17676 0.18284 0.19074 0.21055 0.21616 0.22012 0.22473 0.22750 0.23504 0.25087 0.26598 0.27772 0.28801 0.29208 0.29459 0.29806 0.30237 0.30594 0.30863 0.31637 0.33232 0.33713 0.33781 0.33833 0.33907 0.33939 0.33943 0.33968 0.33992 0.34062 0.34114 0.34143 0.34148 0.34169 0.34219 0.34278 0.34394 0.34429 0.34648 0.35012 0.35067 0.35215 0.35311 0.35596 0.36177 0.36435 0.38302 0.40555 0.40962 0.41086 0.43672 0.45508 0.47075 0.48365 0.52739 RFO step: Lambda=-8.18118832D-09. 1 2 3 0.00454375 0.00001485 0.00000000 0.00000935 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D115 D116 D117 D118 D119 D120 2.82109 1.87599 2.80335 2.79010 2.79103 2.95080 2.93219 2.93073 2.91899 2.10053 2.09373 2.91798 2.09513 2.09022 2.70619 2.68250 2.91508 2.09436 2.09475 2.92948 2.09457 2.09465 2.88728 2.68388 2.09055 2.09658 2.91371 2.09034 2.08561 2.66746 2.06719 2.12693 2.09439 2.66705 2.07355 2.66468 2.07089 2.07081 2.08353 2.12000 2.08794 2.08782 2.08846 2.11941 1.88423 1.97751 1.95143 1.94590 1.83602 1.80143 1.91369 1.95528 1.97692 1.96680 2.07332 1.88231 1.84030 1.89831 1.89301 1.86642 1.99770 1.86565 1.90701 1.91173 1.90970 1.86734 2.15390 2.05985 2.06926 2.00840 1.87867 1.91340 1.90057 1.90545 1.85068 1.98591 1.91844 1.89305 1.90942 1.89033 1.86238 2.17282 2.06823 2.04194 2.02363 1.89236 1.88877 1.88123 1.92429 1.84517 1.93730 1.90444 1.91497 1.92933 1.90410 1.87257 2.13096 2.06140 2.09060 1.98377 1.94223 1.87164 1.90734 1.89364 1.86021 2.13544 2.06689 2.08085 2.08512 2.09355 2.10449 2.07684 2.09842 2.10788 1.92756 1.97248 1.90985 1.88610 1.88042 1.88473 1.91472 1.91449 1.98168 1.88480 1.88397 1.88146 -0.93248 -2.98468 1.19885 -1.17800 0.98428 3.01238 2.88837 -1.23254 0.79556 1.04397 -1.07121 3.11115 -3.01949 1.14851 -0.95232 -0.99409 -3.06172 1.11538 3.05530 0.98767 -1.11842 -2.90125 1.21362 -0.77577 -0.95635 -3.12467 1.16913 1.29209 -0.87623 -2.86561 -1.05129 1.06876 3.08367 -3.01781 -0.89775 1.11715 1.01163 3.13169 -1.13659 -2.98446 0.17726 -0.93962 2.22210 1.30290 -1.81857 -1.16902 2.99190 0.98636 0.99145 -1.13081 -3.13635 3.01541 0.89315 -1.11239 3.09649 -1.05630 0.99068 1.00194 3.13232 -1.10388 -1.03992 1.09047 3.13745 -0.03298 3.13080 3.08838 -0.03102 -3.12922 0.03497 0.03150 -3.08750 1.12550 -1.02267 -3.05279 -3.04733 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0.00003 0.00005 0.00005 0.00001 0.00002 0.00003 -0.00299 -0.00289 -0.00285 -0.00290 -0.00280 -0.00276 -0.00288 -0.00278 -0.00274 -0.00024 -0.00023 -0.00012 -0.00011 0.00021 0.00021 0.00009 0.00009 -0.00014 -0.00012 -0.00012 -0.00016 -0.00014 -0.00014 -0.00016 -0.00014 -0.00013 -0.00003 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00004 -0.00005 -0.00007 0.00025 0.00026 0.00025 0.00024 0.00025 0.00025 0.00005 0.00006 0.00006 0.00006 -0.00281 -0.00296 -0.00285 -0.00293 -0.00307 -0.00297 -0.00288 -0.00302 -0.00291 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 2.82111 1.87599 2.80333 2.79008 2.79109 2.95080 2.93217 2.93074 2.91901 2.10053 2.09374 2.91799 2.09515 2.09021 2.70619 2.68249 2.91508 2.09437 2.09475 2.92948 2.09457 2.09465 2.88728 2.68386 2.09056 2.09658 2.91374 2.09036 2.08560 2.66747 2.06719 2.12693 2.09437 2.66707 2.07356 2.66469 2.07089 2.07081 2.08354 2.12001 2.08795 2.08781 2.08847 2.11942 1.88422 1.97746 1.95152 1.94578 1.83600 1.80143 1.91368 1.95527 1.97689 1.96687 2.07335 1.88231 1.84029 1.89830 1.89300 1.86641 1.99776 1.86553 1.90708 1.91176 1.90967 1.86733 2.15390 2.05986 2.06926 2.00839 1.87866 1.91341 1.90057 1.90546 1.85068 1.98591 1.91844 1.89306 1.90941 1.89034 1.86237 2.17276 2.06825 2.04198 2.02363 1.89237 1.88879 1.88123 1.92426 1.84518 1.93724 1.90453 1.91501 1.92940 1.90400 1.87254 2.13095 2.06146 2.09055 1.98378 1.94225 1.87171 1.90747 1.89346 1.86014 2.13543 2.06688 2.08087 2.08513 2.09354 2.10450 2.07684 2.09843 2.10787 1.92758 1.97237 1.90993 1.88613 1.88038 1.88476 1.91472 1.91447 1.98169 1.88480 1.88400 1.88144 -0.93285 -2.98503 1.19843 -1.18070 0.98178 3.00985 2.88579 -1.23491 0.79316 1.04324 -1.07190 3.11044 -3.02024 1.14780 -0.95305 -0.99422 -3.06184 1.11529 3.05526 0.98764 -1.11842 -2.90122 1.21363 -0.77574 -0.95634 -3.12467 1.16915 1.29216 -0.87616 -2.86553 -1.05230 1.06774 3.08261 -3.01879 -0.89875 1.11612 1.01064 3.13069 -1.13764 -2.98433 0.17727 -0.93953 2.22206 1.30301 -1.81858 -1.16901 2.99193 0.98640 0.99148 -1.13077 -3.13630 3.01542 0.89317 -1.11237 3.09350 -1.05919 0.98783 0.99904 3.12953 -1.10664 -1.04280 1.08769 3.13471 -0.03322 3.13057 3.08827 -0.03113 -3.12901 0.03518 0.03159 -3.08740 1.12536 -1.02279 -3.05291 -3.04750 1.08753 -0.94258 -1.03425 3.10078 1.07066 -1.32391 2.84145 0.84784 0.82917 -1.28866 3.00091 2.85284 0.73501 -1.25860 1.05809 -3.10132 -1.09524 -2.10539 0.01838 2.02447 0.00944 -3.13543 -3.11162 0.02670 -3.09102 1.01092 -1.01076 1.07622 -1.10502 -3.12670 -0.97885 3.12309 1.10141 -0.00894 3.13998 3.10969 -0.02458 0.01330 -3.13793 -3.12499 0.00696 -0.01361 3.13767 3.12060 -0.01130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.030574 0.004545 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.286882e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 3 34 13 17 18 4 5 6 7 19 20 11 21 22 9 12 8 23 24 10 25 26 10 14 27 28 13 29 30 15 33 31 32 16 35 16 36 37 38 39 40 41 42 43 1.4929 0.9927 1.4835 1.4765 1.477 1.5615 1.5516 1.5509 1.5447 1.1116 1.108 1.5441 1.1087 1.1061 1.4321 1.4195 1.5426 1.1083 1.1085 1.5502 1.1084 1.1084 1.5279 1.4202 1.1063 1.1095 1.5419 1.1062 1.1037 1.4116 1.0939 1.1255 1.1083 1.4113 1.0973 1.4101 1.0959 1.0958 1.1026 1.1219 1.1049 1.1048 1.1052 1.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 13 13 17 1 1 1 4 4 5 3 3 3 7 7 19 3 3 3 11 11 21 3 3 9 4 4 4 8 8 23 7 7 7 10 10 25 6 6 10 8 8 8 9 9 27 5 5 5 13 13 29 6 6 15 2 2 2 11 11 31 9 9 16 12 12 16 14 14 15 2 2 2 38 38 39 2 2 2 41 41 42 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 34 17 18 18 4 5 6 5 6 6 7 19 20 19 20 20 11 21 22 21 22 22 9 12 12 8 23 24 23 24 24 10 25 26 25 26 26 10 14 14 9 27 28 27 28 28 13 29 30 29 30 30 15 33 33 11 31 32 31 32 32 16 35 35 16 36 36 15 37 37 38 39 40 39 40 40 41 42 43 42 43 43 107.9583 113.3029 111.8087 111.4918 105.1962 103.2145 109.6465 112.0295 113.2691 112.6893 118.7924 107.8486 105.4411 108.765 108.4616 106.938 114.46 106.894 109.2635 109.5341 109.418 106.9908 123.4094 118.0208 118.5601 115.0728 107.6401 109.6298 108.8949 109.1741 106.0362 113.7845 109.9185 108.464 109.402 108.3078 106.7063 124.4935 118.5007 116.9943 115.9456 108.4244 108.2187 107.7866 110.2538 105.7207 110.9993 109.1163 109.7198 110.5423 109.0967 107.2904 122.0951 118.1096 119.7827 113.6617 111.2815 107.2372 109.2826 108.4975 106.5822 122.3519 118.4239 119.2239 119.4686 119.9516 120.5785 118.9944 120.2308 120.7725 110.441 113.0148 109.4261 108.0658 107.74 107.9868 109.7052 109.6924 113.5419 107.9912 107.9437 107.7997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 34 34 34 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 9 9 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 6 14 14 14 6 6 10 10 5 5 5 29 29 29 30 30 30 6 6 33 33 9 9 35 35 12 12 36 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 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 4 5 6 11 31 32 11 31 32 38 39 40 38 39 40 41 42 43 41 42 43 7 19 20 7 19 20 7 19 20 11 21 22 11 21 22 11 21 22 9 12 9 12 9 12 8 23 24 8 23 24 8 23 24 13 29 30 13 29 30 13 29 30 10 14 10 14 15 33 15 33 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 16 35 16 35 2 31 32 2 31 32 2 31 32 16 36 16 36 15 37 15 37 14 37 14 -53.4271 -171.0097 68.6891 -67.4946 56.3951 172.5966 165.4912 -70.6192 45.5824 59.8151 -61.3756 178.2557 -173.0043 65.8049 -54.5637 -56.9572 -175.4238 63.9065 175.0558 56.5892 -64.0805 -166.2296 69.535 -44.4484 -54.7948 -179.0302 66.9864 74.0313 -50.2041 -164.1875 -60.2346 61.2357 176.6811 -172.9077 -51.4374 64.0079 57.9623 179.4326 -65.122 -170.997 10.1562 -53.836 127.3171 74.6507 -104.1961 -66.9801 171.4232 56.5141 56.8059 -64.7908 -179.6998 172.7702 51.1735 -63.7355 177.4161 -60.5217 56.7618 57.4067 179.469 -63.2476 -59.583 62.4792 179.7627 -1.8897 179.3816 176.9513 -1.7774 -179.2911 2.0035 1.8048 -176.9006 64.4864 -58.5949 -174.9121 -174.5994 62.3194 -53.9979 -59.2493 177.6695 61.3522 -75.8527 162.8048 48.5806 47.5103 -73.8322 171.9437 163.4582 42.1157 -72.1085 60.6098 -177.7076 -62.7669 -120.644 1.0386 115.9793 0.538 -179.65 -178.2861 1.5258 -176.9414 58.0912 -57.7492 61.8308 -63.1367 -178.977 -55.9194 179.1131 63.2728 -0.5119 179.9074 178.1725 -1.4083 0.7603 -179.7913 -179.0501 0.3982 -0.777 179.7777 178.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,16,15,8,7,11,14,10,12,4,5,13,9,6,3,2,1/E:(1,2)/CRV:3.3,4.3,8.3,10.3,14.3,15.3/rA:43ONCCCC3CCC3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s6;s8s9;s5;s6;s2s11;s9;s12;s14s15;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.083158 0.000000 1.445762 4.980938 0.000000 2.354813 6.329919 1.543284 0.000000 2.370176 3.809727 1.534769 2.574021 0.000000 2.421929 5.267065 1.532816 2.573052 2.529781 0.000000 3.773729 6.875597 2.623613 1.522480 3.126524 3.307273 0.000000 4.549133 7.348354 3.248298 2.550852 3.859543 3.209504 1.520501 0.000000 3.762548 5.943208 2.595967 3.165814 3.283257 1.414273 3.265666 2.547612 0.000000 4.504573 6.412053 3.104853 3.159332 3.452961 2.583283 2.540092 1.521627 1.510454 0.000000 2.825255 2.461985 2.519720 3.909242 1.524920 2.977905 4.593642 5.117165 3.843575 4.375289 0.000000 2.702711 5.366563 2.542084 3.700079 3.479193 1.415447 4.655339 4.530122 2.418674 3.842805 3.378591 0.000000 4.208827 1.436677 3.885606 5.096342 2.529323 4.403342 5.534172 6.107555 5.046445 5.312036 1.525006 4.838926 0.000000 4.846291 6.618229 3.875489 4.497329 4.545842 2.441258 4.582296 3.602768 1.412943 2.486598 4.800162 2.761257 5.949737 0.000000 4.089877 6.116585 3.845790 4.886323 4.691830 2.461425 5.649804 5.190748 2.812895 4.318930 4.446906 1.395865 5.780790 2.396428 0.000000 4.985139 6.707028 4.369816 5.211514 5.131371 2.838447 5.620649 4.813706 2.448715 3.790421 5.063321 2.405084 6.282521 1.391327 1.383988 0.000000 5.543871 1.471689 5.298099 6.741241 4.337531 5.150971 7.226732 7.404076 5.628246 6.241099 2.940207 5.073804 2.402550 6.004712 5.504561 5.960096 0.000000 6.384389 1.471696 6.250849 7.488054 4.929164 6.638131 7.896830 8.426133 7.220225 7.510189 3.773629 6.823368 2.402760 7.907369 7.554085 8.070379 2.402676 0.000000 2.643430 7.143589 2.172882 1.099315 3.511588 2.754776 2.149448 2.772134 3.320464 3.525433 4.686794 3.651301 5.999635 4.463754 4.715372 5.053673 7.450186 8.381046 0.000000 2.456495 6.488713 2.155406 1.099807 2.857461 3.483801 2.124275 3.460659 4.224269 4.165758 4.186445 4.470847 5.234890 5.566457 5.752408 6.213694 7.116498 7.552467 1.739859 0.000000 2.599793 4.066519 2.159787 2.757754 1.098181 3.474352 3.323237 4.392747 4.275357 4.277271 2.140323 4.377572 2.736401 5.589786 5.667582 6.181041 4.904230 4.993689 3.769760 2.604897 0.000000 3.350433 4.091058 2.197392 2.901508 1.092845 2.840342 2.894971 3.415970 3.103745 2.866746 2.148868 3.989200 2.747864 4.355897 5.024113 5.177397 4.474316 5.062443 3.884017 3.336280 1.758927 0.000000 4.464795 7.842561 3.524152 2.131444 4.074869 4.279442 1.097704 2.129341 4.241310 3.459591 5.575093 5.563752 6.473761 5.487401 6.553584 6.521535 8.273930 8.814528 2.465296 2.356065 4.068929 3.893209 0.000000 4.073942 6.358100 2.880442 2.168390 2.801630 3.716884 1.095804 2.162595 3.670989 2.774001 4.284336 5.099061 4.956853 5.020433 6.133552 6.102363 6.809828 7.233643 3.067650 2.497307 2.855430 2.336755 1.749347 0.000000 4.699615 8.046075 3.584013 2.783792 4.532267 3.341129 2.162750 1.096922 2.717391 2.169619 5.721260 4.472250 6.868348 3.537244 5.008347 4.618485 8.037275 9.216241 2.552728 3.723684 5.087673 4.275413 2.488286 3.073377 0.000000 5.573324 8.044573 4.253540 3.464675 4.656326 4.257397 2.125380 1.097505 3.446885 2.134301 5.942158 5.583752 6.767293 4.341506 6.166436 5.643881 8.104145 9.012002 3.719793 4.227405 5.097557 4.038518 2.371706 2.479218 1.758800 0.000000 5.551989 7.142693 4.177150 4.195471 4.483546 3.458461 3.429871 2.118036 2.137458 1.098331 5.284221 4.552369 6.123536 2.509332 4.735910 3.900519 6.808587 8.189326 4.445886 5.207805 5.324546 3.805466 4.202283 3.645821 2.565000 2.299456 0.000000 4.589176 5.700186 3.156750 3.401946 2.987329 2.930341 2.719008 2.177430 2.146460 1.094646 3.869117 4.213349 4.552688 3.159811 4.805919 4.384946 5.608855 6.675277 4.049923 4.255149 3.771757 2.142307 3.701704 2.504011 3.083514 2.573732 1.735575 0.000000 3.229517 2.722068 2.751527 4.223850 2.137404 2.598032 4.827704 5.026087 3.285027 4.027750 1.092801 2.822735 2.146019 4.000204 3.647047 4.166787 2.605490 4.110540 4.866653 4.737490 3.037005 2.473385 5.883336 4.633024 5.561112 5.868492 4.807165 3.614547 0.000000 2.450917 2.680449 2.743083 4.151426 2.172638 3.290192 5.126016 5.761398 4.423288 5.151620 1.096735 3.344386 2.146458 5.324803 4.483508 5.360915 3.279446 4.024809 4.795353 4.280127 2.509828 3.067361 6.031258 4.948649 6.230013 6.670586 6.102661 4.791151 1.767150 0.000000 4.824456 2.101510 4.184269 5.255422 2.747033 4.587477 5.389503 5.823611 4.929342 4.942853 2.157191 5.222305 1.098565 5.808331 6.061584 6.327017 2.675737 2.692308 6.212524 5.494867 3.048690 2.509800 6.341632 4.690497 6.689155 6.342435 5.639266 4.039914 2.495116 3.056889 0.000000 4.304106 2.077893 4.134286 5.148510 2.728107 4.973699 5.608122 6.421281 5.712220 5.852362 2.131384 5.491738 1.098049 6.755631 6.573058 7.142093 3.354564 2.605656 6.109346 5.057399 2.474748 3.051751 6.428504 4.953049 7.207166 7.043913 6.737714 5.079006 3.036565 2.475295 1.758518 0.000000 2.325088 5.210461 2.755647 3.972514 3.641971 2.187315 5.166110 5.304264 3.420456 4.757003 3.348137 1.087600 4.805982 3.847468 2.118209 3.365706 5.077514 6.675554 3.920350 4.518835 4.364525 4.389174 6.013356 5.576866 5.249710 6.384268 5.553980 5.032080 3.010825 2.961201 5.399814 5.346134 0.000000 0.972992 5.999557 1.980258 2.440150 3.226618 2.643229 3.942526 4.626681 3.934417 4.754604 3.744553 2.751452 5.165971 4.911908 4.040022 4.962527 6.371218 7.327765 2.301090 2.577159 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6.723846 7.427837 2.386785 2.590772 3.444438 4.139727 4.595123 4.552608 4.747460 5.847810 5.880138 5.130115 4.157824 3.463786 5.858960 5.346845 2.311876 0.000000 5.922159 7.619146 4.790523 5.229539 5.396043 3.440808 5.050375 3.825292 2.169030 2.665866 5.773639 3.885916 6.828303 1.097278 3.423435 2.169808 7.085455 8.911426 5.158627 6.323662 6.411904 5.000686 5.904094 5.463203 3.744803 4.338379 2.193382 3.399141 4.990038 6.401638 6.524466 7.636853 4.979242 6.004539 0.000000 4.709654 6.915699 4.723935 5.818058 5.596638 3.462856 6.735443 6.368113 3.950793 5.474682 5.263774 2.176703 6.636478 3.431367 1.095865 2.182082 6.438602 8.388259 5.544287 6.575356 6.513455 6.032656 7.617336 7.225990 6.147878 7.365650 5.851316 5.951735 4.502451 5.116248 7.027057 7.402494 2.502158 4.594453 4.337708 0.000000 6.114660 7.884129 5.504263 6.312201 6.288468 3.955333 6.689029 5.777758 3.467413 4.693453 6.221211 3.437153 7.443512 2.179468 2.184109 1.095824 7.177217 9.303513 6.048108 7.314860 7.340331 6.284201 7.569854 7.188901 5.511049 6.534842 4.576314 5.337066 5.290665 6.502146 7.453666 8.330632 4.343560 6.057150 2.498822 2.528256 0.000000 5.247046 2.128991 5.004743 6.488727 4.187741 4.754310 7.033467 7.152901 5.244817 5.946020 2.763350 4.621488 2.739102 5.591309 5.031936 5.515754 1.102556 3.398085 7.130871 6.884023 4.907832 4.404617 8.099388 6.671403 7.761751 7.871727 6.483433 5.382264 2.170742 3.051491 3.087101 3.760328 4.623235 6.057212 6.271826 5.349783 6.153396 0.000000 6.406512 2.175698 5.900056 7.205479 4.752805 5.793767 7.421449 7.513342 5.997385 6.291718 3.560157 6.003616 2.798952 6.416182 6.433372 6.640788 1.121856 2.797215 8.006216 7.573087 5.351312 4.622560 8.462580 6.830950 8.301201 8.020425 6.708411 5.488100 3.196657 4.175042 2.590035 3.753956 6.150478 7.297522 6.879880 6.897996 7.249846 1.800374 0.000000 6.671240 2.117978 6.556112 8.000196 5.534501 6.485727 8.510099 8.735199 6.983965 7.559114 4.064531 6.349157 3.418879 7.339119 6.753890 7.251949 1.104889 2.646176 8.723764 8.257293 6.034034 5.733259 9.541137 8.009214 9.422346 9.380811 8.072251 6.870804 3.791534 4.220677 3.756692 4.206895 6.226880 7.533096 7.958570 6.962267 7.817221 1.782913 1.801352 0.000000 6.354783 2.121892 6.388454 7.435562 4.996418 7.135842 7.881760 8.669623 7.853252 8.008893 4.030616 7.454544 2.679443 8.773072 8.426321 9.052950 3.395648 1.104826 8.390657 7.230641 4.780999 5.284867 8.663783 7.127568 9.517619 9.203213 8.792176 7.132859 4.684878 4.106605 3.189474 2.304947 7.136932 7.327075 9.461748 8.863849 9.915235 4.227958 3.815502 3.642825 0.000000 7.191333 2.121988 7.208450 8.460284 5.910923 7.625703 8.934482 9.496433 8.262858 8.585650 4.630015 7.722156 3.405737 8.937846 8.451121 9.044784 2.666314 1.105167 9.340506 8.428149 5.984287 6.155805 9.831200 8.245659 10.305980 10.062578 9.244666 7.740313 4.917599 4.694772 3.829271 3.575886 7.442106 8.140617 9.590506 8.752833 9.765752 3.648856 3.129173 2.390329 1.787822 0.000000 7.047246 2.182314 6.733535 7.808864 5.267796 7.213007 7.993225 8.513459 7.628905 7.648962 4.291562 7.625274 2.799849 8.407266 8.410175 8.787301 2.791063 1.121545 8.789176 7.820372 5.323118 5.222118 8.860830 7.168981 9.434723 8.923555 8.249868 6.679721 4.626549 4.739189 2.714990 2.955535 7.545108 8.034972 8.929742 8.919341 9.555474 3.821972 2.682961 3.084481 1.800556 1.799184 0.000000 0.5322342 0.2514979 0.2157808 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= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11435 LenP2D= 36679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.44D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.211330708916 -753.338883849154 -0.127553140238 -753.605289177589 -0.266405328435 -753.608876491219 -0.003587313630 -753.613820937705 -0.004944446486 -753.613906398660 -0.000085460955 -753.613925682750 -0.000019284091 -753.613928672580 -0.000002989829 -753.613676151052 0.000252521528 -753.613676959664 -0.000000808612 -753.613676865586 0.000000094077 -753.613677032568 -0.000000166982 -753.613677038486 -0.000000005918 -753.613677039291 -0.000000000805 -753.613677039352 -0.000000000061 -753.613677039350 0.000000000002 -753.613677039 16 7.507250776943e+02 -4.538760935899e+03 1.641467488022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70168518e-01 1.73516673e-01 6.55114568e-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 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025456671 0.001024294 -0.015057587 0.020222839 -0.017096904 -0.003806857 -0.011192715 0.003626347 0.007319346 0.000476020 0.008432576 0.004369486 0.006743162 0.000770748 -0.007162385 -0.002262991 -0.005715474 -0.003030819 -0.008571677 0.003879830 -0.003553596 0.001762406 0.010036525 0.007848229 -0.001868642 -0.003581282 0.010470290 -0.005820510 -0.008804082 0.003388174 0.004073245 -0.002314963 0.003514276 0.002747489 0.003881047 -0.007337538 -0.013795795 0.014367604 -0.010423352 -0.001401699 0.003926873 0.003846203 0.004801406 -0.004116696 -0.011349944 -0.006721020 -0.012786412 0.008193990 0.005413381 -0.007215001 -0.011689827 0.001635221 0.000357395 -0.010805718 -0.006175090 -0.006040302 -0.002173314 0.007527293 0.001602309 -0.003775168 -0.001604277 0.007259647 -0.003221083 -0.004954908 0.000067116 0.006735793 -0.003136772 0.006890085 -0.001840223 0.006191957 0.001178985 0.004014991 -0.004215760 -0.003738179 -0.003432601 -0.004174891 0.002824386 0.006175764 -0.001074246 -0.006098925 0.003424687 0.006569896 0.007657764 0.001775942 -0.002951698 -0.007226271 0.000826152 -0.000514698 0.000190128 -0.004116532 -0.004378405 0.002552308 0.017288247 0.004539241 0.005956358 -0.002088937 0.003410237 0.006707924 -0.002397076 -0.012355963 -0.002251205 -0.010282355 -0.002466490 0.002641895 0.005764029 0.001691343 -0.004611160 -0.004795346 -0.002602114 -0.006563064 0.002183126 -0.006288551 0.000109274 -0.001889887 -0.005052451 -0.000146106 0.014457533 0.006365138 -0.001093087 0.000054307 -0.000419477 0.006208573 -0.002134789 0.003109382 -0.005146396 -0.000587167 0.001264514 0.002395520 0.015301535 0.025456671 0.006938119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -753.627637826020 -753.627760203922 -0.000122377902 -753.627759626232 0.000000577690 -753.627731453104 0.000028173128 -753.627732005438 -0.000000552333 -753.627731876116 0.000000129322 -753.627732315762 -0.000000439646 -753.627732320495 -0.000000004733 -753.627732321123 -0.000000000628 -753.627732321186 -0.000000000063 -753.627732321186 0.000000000000 -753.627732321 11 7.496025964914e+02 -4.485316386491e+03 1.615444146620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752706 -13.976792 -9.959400 -9.911001 -9.907549 -9.905312 -9.900263 -9.900116 -9.899031 -9.898417 -9.897719 -9.897652 -9.895147 -9.894771 -9.894661 -9.893901 -9.887871 -9.873078 -0.922653 -0.822306 -0.776874 -0.734841 -0.710296 -0.686163 -0.675419 -0.656234 -0.624245 -0.622858 -0.588847 -0.568852 -0.539903 -0.533768 -0.507747 -0.500120 -0.493929 -0.461717 -0.435824 -0.417655 -0.412399 -0.408241 -0.404611 -0.393968 -0.385663 -0.379649 -0.378466 -0.371896 -0.364649 -0.356468 -0.342307 -0.335583 -0.331364 -0.328569 -0.318831 -0.313311 -0.311714 -0.307502 -0.296215 -0.293580 -0.287395 -0.285342 -0.277419 -0.271826 -0.268953 -0.260504 -0.220945 -0.215397 -0.208117 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13237 0.85938 0.94378 0.93978 1.11371 1.35301 0.96393 0.36858 0.53333 0.25465 1.15941 0.83092 0.83326 0.73322 0.89324 0.90061 1.21223 0.05892 0.05188 0.40197 1.17452 0.81375 0.73629 0.57874 0.89085 0.88828 0.70689 0.06808 -0.02766 -0.03303 1.17432 0.81411 0.72291 0.66497 0.89281 0.88113 0.88110 0.15929 0.13226 0.18270 1.17428 0.81408 0.72286 0.65474 0.85519 0.89834 0.91001 0.07573 0.18122 0.16504 1.17440 0.81376 0.74786 0.48201 0.79793 0.89510 0.88650 0.14601 -0.09961 -0.04648 1.17429 0.81424 0.72273 0.63500 0.90451 0.88794 0.86510 0.15138 0.15738 0.08374 1.17431 0.81424 0.72452 0.62610 0.88361 0.86507 0.90333 0.16897 0.07128 0.14963 1.17440 0.81382 0.75212 0.43864 0.79712 0.90396 0.87459 0.10037 -0.07891 -0.11629 1.17425 0.81413 0.71945 0.70075 0.90727 0.88429 0.88456 0.18725 0.13767 0.18189 1.17425 0.81415 0.72187 0.63355 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0.30928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.462523 -0.075663 0.203298 -0.505598 -0.451494 0.202512 -0.396315 -0.381058 0.340179 -0.591515 -0.395964 -0.391025 -0.356268 -0.445073 -0.259188 -0.244552 -0.626042 -0.616664 0.194325 0.225466 0.214413 0.196067 0.201068 0.206890 0.206329 0.203227 0.212097 0.207059 0.214890 0.247082 0.163157 0.208104 0.275773 0.333436 0.229930 0.226866 0.225986 0.236649 0.180421 0.217056 0.225351 0.219408 0.181902 0.00000 -6.73947867e-01 2.83872386e-01 6.18479308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7130 0.7215 1.5720 2.4344 -109.1142 -105.0170 -108.6832 -0.7327 4.3069 1.1887 -1.5094 2.5878 -1.0784 -0.7327 4.3069 1.1887 -4.0158 -23.7867 -17.9338 -16.0613 2.5495 18.3504 -30.6032 -7.8090 -7.8506 4.3153 -4730.4970 -1821.1898 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0.000006584 0.000007128 0.000000410 0.000005940 0.000006447 -0.000001977 -0.000004136 0.000005658 -0.000001234 -0.000000488 0.000010189 0.000003496 -0.000003905 0.000010458 -0.000002963 -0.000004113 0.000001174 -0.000001878 -0.000006237 0.000007396 -0.000000715 -0.000011265 0.000001132 0.000004329 -0.000007326 0.000002563 -0.000006276 0.000002263 0.000002100 0.000002033 0.000006130 0.000000898 -0.000001982 -0.000002313 0.000011672 -0.000000327 0.000003315 0.000002311 0.000000868 0.000004587 -0.000005561 -0.000004343 0.000008065 -0.000000883 -0.000000499 -0.000004656 -0.000006132 0.000001555 0.000005073 -0.000013850 0.000000174 -0.000002803 -0.000013387 0.000000960 -0.000002851 -0.000009863 -0.000000855 0.000003096 -0.000003785 0.000001897 -0.000002443 -0.000010042 0.000001903 0.000004679 0.000003485 -0.000000060 -0.000002373 -0.000001637 -0.000000144 0.000001589 0.000005961 222.1772999999999 AuxInfo=1/0/N:17,18,16,15,8,7,11,14,10,12,4,5,13,9,6,3,2,1/E:(1,2)/CRV:3.3,4.3,8.3,10.3,14.3,15.3/rA:43ONCCCC3CCC3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s6;s8s9;s5;s6;s2s11;s9;s12;s14s15;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000037030 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,16,15,8,7,11,14,10,12,4,5,13,9,6,3,2,1/E:(1,2)/CRV:3.3,4.3,8.3,10.3,14.3,15.3/rA:43ONCCCC3CCC3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s6;s8s9;s5;s6;s2s11;s9;s12;s14s15;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6909.inp" -scrdir="/scratch/" chk=000037030-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037030 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000040 0.058898 0.011783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.451598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.6419291390 230 532 230 68 68 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,16,15,8,7,11,14,10,12,4,5,13,9,6,3,2,1/E:(1,2)/CRV:3.3,4.3,8.3,10.3,14.3,15.3/rA:43ONCCCC3CCC3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s6;s8s9;s5;s6;s2s11;s9;s12;s14s15;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.235225 0.000000 1.492856 5.131101 0.000000 2.426720 6.437107 1.561498 0.000000 2.386475 3.882717 1.551647 2.581367 0.000000 2.488107 5.508531 1.550877 2.599399 2.582498 0.000000 3.868968 6.954146 2.673511 1.544661 3.161293 3.364029 0.000000 4.684997 7.468206 3.321840 2.604819 3.914850 3.290043 1.542594 0.000000 3.846918 6.172095 2.627125 3.194129 3.347204 1.432056 3.316978 2.609628 0.000000 4.604661 6.557293 3.151736 3.197790 3.515799 2.619811 2.590680 1.550216 1.527883 0.000000 2.910651 2.532585 2.603086 3.977278 1.544127 3.109501 4.658874 5.206549 3.962228 4.456612 0.000000 2.734084 5.684646 2.547302 3.720571 3.525763 1.419521 4.711066 4.622438 2.451436 3.890013 3.533629 0.000000 4.283323 1.483467 3.953707 5.117314 2.543239 4.545586 5.534235 6.138974 5.177417 5.377177 1.541868 5.035196 0.000000 4.921674 6.913639 3.904971 4.524341 4.623186 2.451304 4.637898 3.670143 1.420246 2.514246 4.942578 2.788668 6.133534 0.000000 4.134280 6.495293 3.870081 4.920282 4.766197 2.477260 5.721663 5.296847 2.855090 4.379138 4.623289 1.411560 6.024754 2.430958 0.000000 5.057920 7.080211 4.408505 5.251083 5.224336 2.859606 5.693132 4.906947 2.480772 3.840703 5.242459 2.437051 6.526636 1.411343 1.410089 0.000000 5.836586 1.476456 5.578941 6.985990 4.506784 5.546690 7.431163 7.655577 6.005847 6.503425 3.095747 5.573814 2.472551 6.466585 6.082710 6.522848 0.000000 6.451588 1.476950 6.356714 7.527407 4.976242 6.876583 7.926444 8.531257 7.483941 7.693117 3.827786 7.137307 2.451532 8.270780 7.967713 8.511807 2.441136 0.000000 2.718317 7.286336 2.176650 1.111550 3.521766 2.746670 2.173977 2.825349 3.312254 3.538521 4.770307 3.638871 6.045745 4.444856 4.706138 5.043487 7.742816 8.455542 0.000000 2.464132 6.516987 2.141751 1.107954 2.820382 3.492151 2.167359 3.531107 4.250321 4.215020 4.197014 4.462095 5.190673 5.590660 5.761780 6.241085 7.276143 7.483876 1.783451 0.000000 2.580776 4.138861 2.153291 2.712095 1.108695 3.509917 3.306837 4.406136 4.323019 4.324373 2.181373 4.411124 2.762496 5.653977 5.730511 6.262764 5.057084 5.003566 3.734424 2.503779 0.000000 3.366032 4.179222 2.182546 2.849922 1.106099 2.864391 2.855294 3.388998 3.133332 2.879930 2.177942 4.028192 2.777233 4.415901 5.097448 5.263152 4.643064 5.165106 3.835481 3.265421 1.780271 0.000000 4.555127 7.901477 3.574496 2.156813 4.105192 4.342909 1.108289 2.171446 4.306294 3.529542 5.636815 5.623706 6.456564 5.556607 6.630890 6.603006 8.465523 8.801620 2.507053 2.409804 4.036229 3.856758 0.000000 4.143601 6.363143 2.917258 2.182926 2.815934 3.767329 1.108494 2.175222 3.723015 2.828435 4.300318 5.147663 4.898887 5.084744 6.205304 6.182199 6.918432 7.196635 3.093436 2.523260 2.831663 2.282778 1.770823 0.000000 4.869661 8.230591 3.678588 2.855435 4.610529 3.438299 2.184753 1.108396 2.780682 2.184788 5.856972 4.587760 6.949867 3.595550 5.127705 4.709896 8.371452 9.376992 2.624441 3.816024 5.117417 4.267995 2.522809 3.095226 0.000000 5.712442 8.109707 4.330863 3.533663 4.703957 4.342026 2.165942 1.108441 3.515072 2.170561 6.004143 5.682832 6.754691 4.423071 6.283693 5.750290 8.287687 9.064953 3.801287 4.318958 5.107051 4.004013 2.445977 2.498683 1.778633 0.000000 5.653283 7.275270 4.225690 4.250940 4.547096 3.486064 3.505022 2.170493 2.142641 1.106271 5.352801 4.589372 6.181832 2.519504 4.781145 3.930319 7.047847 8.385961 4.476865 5.278416 5.380666 3.828967 4.307379 3.725099 2.593756 2.371512 0.000000 4.654642 5.784525 3.177954 3.408474 3.021273 2.960833 2.735195 2.170142 2.176915 1.109460 3.901533 4.258504 4.569878 3.221049 4.879836 4.465131 5.788009 6.812084 4.043564 4.264902 3.800431 2.138869 3.736785 2.518732 3.084933 2.564728 1.766307 0.000000 3.335012 2.822746 2.851494 4.322651 2.174087 2.759028 4.927893 5.151092 3.432628 4.129356 1.106162 3.014692 2.190413 4.173190 3.859094 4.378374 2.817036 4.240007 4.978123 4.781267 3.090848 2.518847 5.986754 4.681191 5.735540 5.964927 4.888152 3.664607 0.000000 2.537605 2.754509 2.830916 4.239198 2.180011 3.421518 5.211070 5.877043 4.543985 5.243846 1.103659 3.500791 2.169996 5.463196 4.653290 5.532774 3.446510 4.037845 4.904999 4.304861 2.534818 3.090794 6.113518 4.981935 6.398184 6.762900 6.182684 4.831706 1.779707 0.000000 4.903321 2.163215 4.242228 5.251665 2.770082 4.717907 5.352111 5.806884 5.044402 4.978199 2.188681 5.412567 1.125524 5.985523 6.305919 6.570362 2.737757 2.825360 6.230362 5.437451 3.085035 2.535548 6.286385 4.595041 6.719775 6.272532 5.668148 4.030795 2.550472 3.099349 0.000000 4.359552 2.098433 4.193560 5.149979 2.748235 5.101009 5.589315 6.436735 5.831365 5.915767 2.165643 5.662713 1.108304 6.921684 6.788792 7.361900 3.398047 2.557617 6.135661 4.990311 2.502099 3.089590 6.382656 4.883626 7.266145 7.017948 6.799697 5.102106 3.092019 2.507884 1.790851 0.000000 2.266676 5.484969 2.694310 3.939278 3.607817 2.162161 5.168513 5.360290 3.434949 4.773410 3.438822 1.093911 4.945151 3.882110 2.173272 3.428354 5.538907 6.916357 3.878143 4.441781 4.317229 4.360002 6.018284 5.560843 5.346057 6.445458 5.570633 5.029647 3.138664 3.066663 5.533663 5.455476 0.000000 0.992729 6.191050 2.031749 2.518546 3.260334 2.721523 4.048180 4.787224 4.036256 4.874905 3.859905 2.791123 5.267520 5.000344 4.087873 5.041699 6.723846 7.427836 2.386786 2.590771 3.444437 4.139727 4.595123 4.552608 4.747461 5.847810 5.880139 5.130115 4.157824 3.463785 5.858960 5.346845 2.311876 0.000000 5.922159 7.619145 4.790523 5.229539 5.396042 3.440808 5.050375 3.825292 2.169030 2.665866 5.773639 3.885916 6.828303 1.097278 3.423435 2.169808 7.085455 8.911426 5.158626 6.323661 6.411903 5.000685 5.904094 5.463202 3.744802 4.338378 2.193382 3.399141 4.990037 6.401637 6.524465 7.636852 4.979242 6.004539 0.000000 4.709654 6.915699 4.723935 5.818058 5.596638 3.462857 6.735444 6.368114 3.950793 5.474682 5.263773 2.176703 6.636478 3.431367 1.095865 2.182083 6.438602 8.388259 5.544287 6.575356 6.513455 6.032656 7.617336 7.225991 6.147879 7.365650 5.851316 5.951735 4.502451 5.116248 7.027057 7.402494 2.502158 4.594453 4.337708 0.000000 6.114660 7.884129 5.504263 6.312201 6.288468 3.955333 6.689030 5.777758 3.467413 4.693454 6.221210 3.437153 7.443512 2.179468 2.184108 1.095824 7.177216 9.303513 6.048108 7.314860 7.340331 6.284201 7.569854 7.188901 5.511049 6.534842 4.576314 5.337066 5.290664 6.502146 7.453666 8.330631 4.343559 6.057150 2.498823 2.528255 0.000000 5.247047 2.128991 5.004743 6.488727 4.187741 4.754310 7.033467 7.152901 5.244818 5.946020 2.763350 4.621489 2.739102 5.591309 5.031937 5.515754 1.102556 3.398084 7.130871 6.884023 4.907832 4.404617 8.099388 6.671403 7.761751 7.871728 6.483434 5.382264 2.170743 3.051491 3.087100 3.760327 4.623235 6.057212 6.271826 5.349783 6.153396 0.000000 6.406512 2.175698 5.900056 7.205479 4.752805 5.793767 7.421449 7.513342 5.997385 6.291718 3.560156 6.003616 2.798951 6.416182 6.433372 6.640788 1.121856 2.797215 8.006216 7.573086 5.351312 4.622559 8.462580 6.830950 8.301202 8.020425 6.708412 5.488100 3.196657 4.175041 2.590035 3.753955 6.150478 7.297521 6.879880 6.897996 7.249846 1.800373 0.000000 6.671240 2.117978 6.556112 8.000196 5.534502 6.485727 8.510100 8.735199 6.983966 7.559114 4.064531 6.349157 3.418879 7.339119 6.753890 7.251949 1.104890 2.646176 8.723764 8.257293 6.034035 5.733259 9.541137 8.009215 9.422346 9.380812 8.072251 6.870804 3.791535 4.220677 3.756693 4.206895 6.226880 7.533096 7.958570 6.962266 7.817221 1.782913 1.801352 0.000000 6.354782 2.121892 6.388454 7.435562 4.996418 7.135841 7.881760 8.669623 7.853252 8.008893 4.030616 7.454543 2.679442 8.773072 8.426321 9.052950 3.395647 1.104825 8.390657 7.230641 4.780999 5.284867 8.663782 7.127568 9.517619 9.203213 8.792176 7.132858 4.684878 4.106605 3.189474 2.304947 7.136932 7.327075 9.461747 8.863849 9.915234 4.227957 3.815501 3.642825 0.000000 7.191333 2.121988 7.208450 8.460283 5.910922 7.625702 8.934482 9.496433 8.262858 8.585649 4.630015 7.722156 3.405737 8.937845 8.451122 9.044784 2.666314 1.105167 9.340505 8.428148 5.984287 6.155805 9.831199 8.245659 10.305980 10.062578 9.244667 7.740312 4.917599 4.694772 3.829271 3.575885 7.442106 8.140617 9.590506 8.752832 9.765752 3.648856 3.129172 2.390329 1.787821 0.000000 7.047246 2.182314 6.733536 7.808864 5.267796 7.213006 7.993225 8.513459 7.628905 7.648961 4.291562 7.625274 2.799849 8.407266 8.410176 8.787301 2.791063 1.121545 8.789176 7.820371 5.323119 5.222118 8.860829 7.168981 9.434723 8.923555 8.249868 6.679721 4.626549 4.739189 2.714990 2.955535 7.545108 8.034971 8.929742 8.919341 9.555474 3.821972 2.682960 3.084482 1.800555 1.799183 0.000000 C16H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,16,15,8,7,11,14,10,12,4,5,13,9,6,3,2,1/E:(1,2)/CRV:3.3,4.3,8.3,10.3,14.3,15.3/rA:43ONCCCC3CCC3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s6;s8s9;s5;s6;s2s11;s9;s12;s14s15;s2;s2;s4;s4;s5;s5;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s12;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5322342 0.2514979 0.2157808 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= 12561 NPrTT= 62581 LenC2= 11435 LenP2D= 36679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.44D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 226 226 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.255964683736 -753.395205535969 -0.139240852233 -753.616472180701 -0.221266644732 -753.620974522070 -0.004502341369 -753.627538680642 -0.006564158572 -753.627746422792 -0.000207742150 -753.627786948975 -0.000040526184 -753.627791124372 -0.000004175396 -753.627689172907 0.000101951465 -753.627690253064 -0.000001080157 -753.627690123415 0.000000129649 -753.627690378482 -0.000000255067 -753.627690385062 -0.000000006580 -753.627690386369 -0.000000001307 -753.627690386390 -0.000000000022 -753.627690386426 -0.000000000036 -753.627690386 16 7.496027675300e+02 -4.485316535862e+03 1.615444148807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038453. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.61D+02 7.49D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 4.56D+01 1.58D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.63D-01 3.78D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.67D-05 5.06D-04. 58 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 6.52D-09 6.69D-06. 4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.87D-13 3.69D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.10D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 581 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.975 -6.886 194.426 13.833 4.719 160.950 251.208 -22.347 335.277 40.326 14.079 307.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3615.200S Thu May 4 17:30:18 2017 -18.75270 -13.97680 -9.95940 -9.91099 -9.90754 -9.90531 -9.90026 -9.90012 -9.89903 -9.89842 -9.89773 -9.89764 -9.89515 -9.89477 -9.89466 -9.89390 -9.88788 -9.87308 -0.92265 -0.82231 -0.77687 -0.73484 -0.71030 -0.68616 -0.67542 -0.65623 -0.62425 -0.62286 -0.58885 -0.56885 -0.53990 -0.53376 -0.50775 -0.50012 -0.49393 -0.46171 -0.43582 -0.41765 -0.41240 -0.40824 -0.40461 -0.39397 -0.38567 -0.37965 -0.37847 -0.37190 -0.36465 -0.35647 -0.34231 -0.33558 -0.33137 -0.32857 -0.31883 -0.31331 -0.31171 -0.30750 -0.29622 -0.29358 -0.28740 -0.28534 -0.27742 -0.27183 -0.26895 -0.26051 -0.22094 -0.21539 -0.20811 -0.14800 -0.03484 -0.03110 0.04744 0.07575 0.08082 0.08974 0.09874 0.10361 0.10853 0.11060 0.11182 0.11761 0.12691 0.12987 0.13254 0.13582 0.14048 0.14622 0.14995 0.15325 0.15911 0.16063 0.16513 0.17088 0.17659 0.18021 0.18344 0.18920 0.19446 0.20092 0.20358 0.20973 0.21491 0.22214 0.22545 0.22900 0.23400 0.24342 0.24489 0.25322 0.25383 0.26208 0.26258 0.27547 0.27779 0.28203 0.29279 0.30246 0.30995 0.31280 0.32030 0.32508 0.33365 0.34631 0.35003 0.35441 0.35849 0.36559 0.36750 0.37084 0.37168 0.37837 0.38262 0.39710 0.39827 0.40525 0.41842 0.42049 0.42395 0.43382 0.44225 0.44734 0.45720 0.47805 0.48204 0.49112 0.49953 0.50070 0.51664 0.52251 0.54542 0.55104 0.55363 0.55976 0.59402 0.61035 0.62736 0.63485 0.64693 0.65417 0.66659 0.68912 0.69707 0.71840 0.72892 0.76633 0.78836 0.81207 0.83807 0.84970 0.85936 0.88435 0.89329 0.90486 0.92891 0.93416 0.95508 0.96174 0.97684 0.97896 0.98883 1.00788 1.02408 1.03709 1.04312 1.05957 1.07139 1.08165 1.09265 1.10708 1.11692 1.12665 1.12928 1.14009 1.14453 1.15816 1.16813 1.16870 1.20043 1.23328 1.24023 1.25504 1.27678 1.30663 1.31162 1.33305 1.35799 1.37300 1.42359 1.44662 1.47719 1.51012 1.56175 1.81824 22.34231 22.50864 22.53956 22.57144 22.58817 22.59359 22.60483 22.62215 22.66231 22.67167 22.68378 22.69725 22.70555 22.70889 22.72980 22.80664 31.54663 41.57672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.462511 -0.075706 0.203457 -0.505774 -0.451654 0.202381 -0.396298 -0.380980 0.340301 -0.591643 -0.395951 -0.390934 -0.356212 -0.445005 -0.259191 -0.244537 -0.626131 -0.616603 0.194359 0.225471 0.214430 0.196080 0.201075 0.206880 0.206303 0.203214 0.212110 0.207075 0.214904 0.247088 0.163158 0.208090 0.275749 0.333432 0.229915 0.226862 0.225976 0.236667 0.180443 0.217082 0.225337 0.219404 0.181886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.129078 -0.075706 0.203457 -0.085944 -0.041143 0.202381 0.011657 0.028537 0.340301 -0.172457 0.066042 -0.115185 0.015036 -0.215090 -0.032329 -0.018561 0.008060 0.010024 0.00000 -6.56274092e-01 -3.11285923e-01 -6.24246112e-01 1.73974676e+02 -6.88550330e+00 1.94425529e+02 1.38333875e+01 4.71944418e+00 1.60949737e+02 -21.0047 -12.8557 -10.6959 -0.0004 0.0003 0.0008 28.4939 30.1013 42.6745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3740 29.9296 42.4271 83.6478 100.2998 106.2944 118.5021 145.3971 187.2895 213.9598 235.8494 242.8505 254.0840 291.1929 301.1087 312.2555 323.9393 339.3767 354.3625 366.1255 382.0489 407.5796 442.4896 455.5990 483.5108 494.7740 526.9504 545.2823 586.7220 590.3841 673.9834 749.9973 754.9120 767.3188 773.4043 796.1340 817.0834 826.6244 851.0080 869.6804 891.6041 914.8395 959.1619 962.5718 969.8793 985.9375 997.7815 1022.6462 1031.0883 1035.4912 1056.9976 1066.8453 1075.1801 1082.6606 1088.6112 1095.4163 1106.6417 1122.8670 1135.2942 1141.8468 1158.3683 1174.6479 1177.3768 1210.0139 1217.5171 1226.3149 1240.1125 1257.3777 1263.1150 1278.9924 1286.0864 1290.7937 1300.5783 1318.6565 1329.4773 1345.4681 1349.8409 1357.4773 1360.9405 1372.0216 1373.9513 1417.3353 1429.5177 1439.1672 1447.8566 1457.9954 1460.0351 1462.3624 1463.6542 1467.7264 1473.1623 1473.6232 1476.1887 1481.1205 1482.6358 1488.8254 1581.5853 1605.8703 2797.9012 2832.6263 2849.7605 2952.6238 2966.0453 2969.0331 2977.1024 2980.8004 2995.7619 3008.1063 3014.4416 3021.4725 3023.5442 3027.6600 3027.9193 3037.0537 3040.7539 3074.1598 3081.5447 3088.7120 3112.3064 3128.8760 3149.5353 3164.8666 3532.4670 3.4334 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