Gaussian 09 GINC-KIMIK2019 CBGUSER 000233915 EM64L-G09RevD.01 19-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1310.inp" -scrdir="/scratch/" chk=000233915.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 000233915 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 4 5 10 4 10 25 6 7 8 9 10 11 17 18 12 19 20 13 21 22 14 23 24 15 26 27 15 28 29 16 30 31 16 32 33 34 35 36 37 1.4616 1.4615 1.2102 1.485 1.3995 1.0096 1.5359 1.5359 1.5312 1.5311 1.5491 1.5309 1.1065 1.11 1.5309 1.11 1.1065 1.5332 1.1091 1.1056 1.5332 1.1056 1.1091 1.5344 1.1072 1.1073 1.5344 1.1073 1.1072 1.5352 1.105 1.1116 1.5352 1.1116 1.105 1.1075 1.1062 1.1062 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 1 1 1 3 3 6 1 1 1 8 8 9 4 4 4 11 11 17 4 4 4 12 12 19 5 5 5 13 13 21 5 5 5 14 14 23 2 2 3 6 6 6 15 15 26 7 7 7 15 15 28 8 8 8 16 16 30 9 9 9 16 16 32 11 11 11 12 12 34 13 13 13 14 14 36 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 10 25 25 3 6 7 6 7 7 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 3 5 5 15 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 16 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 112.236 113.5228 122.0385 124.4386 103.3416 106.5154 106.5159 112.8269 112.8184 113.8257 106.713 106.7149 104.7366 113.7068 112.1236 112.1211 111.6857 110.2961 107.9357 110.7286 110.626 105.3454 111.6847 107.9394 110.2938 110.6274 110.7251 105.3473 110.5091 108.4871 110.5185 110.7433 110.8123 105.643 110.5084 110.5177 108.4887 110.8127 110.7428 105.643 123.967 129.87 106.163 111.5284 109.9813 109.5179 109.993 109.8942 105.7637 111.5304 109.5175 109.9785 109.894 109.993 105.7649 111.2876 109.91 109.3768 110.3081 109.4632 106.3679 111.2884 109.3771 109.9097 109.4636 110.3083 106.3664 111.3482 109.7574 109.9318 109.7574 109.9312 105.9731 110.8378 109.8113 110.0382 109.8108 110.0373 106.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 5 5 5 4 4 4 10 10 10 25 25 25 4 4 25 25 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 5 5 5 4 4 4 4 4 4 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 6 7 8 9 10 1 6 7 1 6 7 2 5 2 5 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 2 3 2 3 2 3 15 26 27 15 26 27 15 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 16 32 33 16 32 33 16 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 37 0.0359 -119.0542 119.1166 119.0282 -119.0692 -0.0215 -0.0388 114.5943 -114.6687 -179.9145 -65.2814 65.4557 -179.9794 0.0267 -0.1072 179.8988 -167.604 68.8105 -45.7891 79.6939 -43.8917 -158.4913 -50.5345 -174.12 71.2803 167.6018 45.7834 -68.8194 -79.7 158.4816 43.8788 50.5326 -71.2858 174.1113 170.8066 49.2196 -66.1657 53.4312 -68.1558 176.459 -75.0657 163.3473 47.962 -170.8054 66.1674 -49.2184 -53.4312 -176.4583 68.1559 75.067 -47.9601 -163.3459 -179.9966 -0.0032 64.6675 -115.339 -64.6597 115.3337 52.9484 -69.3631 174.8147 176.2892 53.9777 -61.8445 -67.3019 170.3866 54.5644 -52.9466 -174.8137 69.3644 67.3087 -54.5584 -170.3803 -176.2812 61.8517 -53.9702 -54.5185 -177.0175 66.5529 65.7257 -56.7732 -173.2028 -177.3752 60.1259 -56.3037 54.5194 -66.5533 177.0189 177.3748 56.3021 -60.1257 -65.7261 173.2012 56.7734 -56.4093 65.3283 -178.4862 65.8955 -172.3669 -56.1814 -178.0578 -56.3202 59.8653 56.409 -65.3286 178.4863 178.0582 56.3206 -59.8645 -65.8937 172.3687 56.1836 57.1154 178.6199 -64.8263 179.3846 -59.111 57.4429 -63.9054 57.599 174.1529 -57.1162 -178.6209 64.826 63.9058 -57.5989 -174.152 -179.3857 59.1096 -57.4435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8908 LenP2D= 29717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.44D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00506 0.00512 0.00520 0.00531 0.00613 0.00642 0.00704 0.01030 0.01857 0.01868 0.02030 0.02047 0.02557 0.03677 0.03765 0.03863 0.03879 0.04114 0.04158 0.04550 0.04672 0.04770 0.04791 0.04813 0.04856 0.05230 0.05309 0.05471 0.05501 0.05677 0.05870 0.05935 0.06192 0.06404 0.06620 0.07560 0.07677 0.07987 0.08052 0.08055 0.08094 0.08118 0.08184 0.08192 0.08247 0.08275 0.08342 0.08433 0.08593 0.10354 0.11654 0.11999 0.12041 0.12165 0.12249 0.12857 0.13049 0.15698 0.16061 0.16384 0.17145 0.17184 0.21130 0.21778 0.24600 0.25452 0.27314 0.27535 0.27580 0.27814 0.27862 0.27995 0.28850 0.29044 0.29120 0.29157 0.29562 0.30503 0.31133 0.32435 0.32479 0.32600 0.32646 0.32694 0.32725 0.32870 0.32884 0.32893 0.32900 0.32928 0.32969 0.32986 0.33001 0.33013 0.33059 0.33074 0.33138 0.33153 0.33216 0.34492 0.36745 0.46122 0.47227 0.84328 RFO step: Lambda=-1.69780821D-07. 1 2 0.00093500 0.00000076 0.00000089 0.00000086 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 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.81254 2.83485 2.38841 2.79274 2.61277 1.92733 2.92281 2.91814 2.92845 2.92616 2.92077 2.92761 2.08897 2.09190 2.92799 2.09176 2.08834 2.92556 2.09420 2.09149 2.92635 2.09099 2.09430 2.92413 2.09854 2.09056 2.92483 2.09048 2.09883 2.92352 2.09227 2.09045 2.92316 2.09022 2.09209 2.09614 2.09138 2.09161 2.09849 1.94048 2.01095 2.14713 2.12491 1.79023 1.90865 1.89723 1.95931 1.96326 1.93815 1.89619 1.88760 1.81520 1.93728 1.95999 1.96118 1.95464 1.90034 1.87139 1.94338 1.91588 1.87513 1.95909 1.87005 1.89886 1.91511 1.94294 1.87447 1.96346 1.86072 1.91372 1.91928 1.93356 1.86941 1.96439 1.91083 1.86206 1.93398 1.91977 1.86907 2.19595 2.22162 1.86561 1.94194 1.91698 1.91022 1.91190 1.92725 1.85352 1.94281 1.90939 1.91903 1.92739 1.91068 1.85243 1.94143 1.90473 1.90862 1.92787 1.90500 1.87491 1.94129 1.90715 1.90413 1.90587 1.92850 1.87563 1.94004 1.90358 1.92403 1.90398 1.92439 1.86611 1.93320 1.91920 1.91159 1.91971 1.91158 1.86738 0.06424 -2.01834 2.14623 2.03232 -2.14652 -0.05846 -0.04756 1.99926 -2.08277 3.11516 -1.12121 1.07995 -3.12769 0.01282 -0.00692 3.13358 -3.03693 1.08944 -0.93427 1.27145 -0.88536 -2.90907 -0.94325 -3.10006 1.15941 3.03971 0.93622 -1.08525 -1.27328 2.90641 0.88494 0.93925 -1.16424 3.09748 2.99115 0.88603 -1.13202 0.91780 -1.18732 3.07781 -1.29396 2.88411 0.86605 -2.99589 1.12821 -0.88873 -0.91738 -3.07646 1.18979 1.29373 -0.86535 -2.88229 -3.11505 0.02764 1.12116 -2.01933 -1.07769 2.06500 0.96217 -1.15780 3.09690 3.09460 0.97462 -1.05386 -1.11442 3.04879 1.02031 -0.95273 -3.08766 1.16767 1.12450 -1.01043 -3.03828 -3.08611 1.06215 -0.96570 -0.95775 -3.08919 1.14765 1.11334 -1.01810 -3.06444 -3.10670 1.04504 -1.00130 0.95675 -1.14867 3.08849 3.10293 0.99750 -1.04852 -1.11696 3.06080 1.01478 -0.96505 1.13490 -3.10440 1.15788 -3.02535 -0.98147 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0.00008 0.00005 0.00008 -0.00013 -0.00023 0.00016 0.00010 0.00001 0.00008 0.00001 -0.00002 -0.00020 0.00005 0.00006 0.00019 -0.00019 -0.00002 0.00014 -0.00015 0.00001 0.00015 0.00007 -0.00022 0.00007 0.00003 -0.00003 -0.00011 -0.00001 0.00006 -0.00002 0.00004 0.00000 0.00002 -0.00008 0.00005 -0.00003 -0.00013 0.00007 0.00001 0.00003 0.00006 -0.00007 0.00006 -0.00006 0.00002 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 0.00006 0.00002 0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00200 0.00179 0.00192 -0.00175 -0.00153 -0.00171 -0.00161 -0.00112 -0.00117 -0.00101 -0.00053 -0.00058 0.00029 0.00060 -0.00030 0.00001 0.00038 0.00038 0.00041 0.00011 0.00011 0.00013 0.00006 0.00006 0.00009 0.00023 0.00008 0.00025 0.00006 -0.00010 0.00008 0.00007 -0.00008 0.00009 -0.00064 -0.00046 -0.00052 -0.00056 -0.00038 -0.00044 -0.00046 -0.00028 -0.00034 0.00011 -0.00007 0.00002 0.00053 0.00036 0.00045 0.00031 0.00014 0.00023 0.00100 0.00068 0.00054 0.00023 0.00056 0.00025 -0.00006 0.00001 -0.00006 -0.00010 -0.00003 -0.00010 0.00002 0.00009 0.00002 -0.00012 -0.00016 -0.00024 -0.00013 -0.00017 -0.00025 0.00004 0.00001 -0.00007 0.00019 0.00029 0.00025 0.00012 0.00022 0.00019 0.00011 0.00021 0.00017 -0.00020 -0.00022 -0.00029 -0.00021 -0.00023 -0.00031 -0.00020 -0.00022 -0.00030 0.00008 -0.00001 0.00004 0.00008 -0.00001 0.00005 0.00009 0.00000 0.00005 -0.00003 0.00004 -0.00004 0.00001 0.00008 0.00001 0.00003 0.00010 0.00003 0.00024 0.00031 0.00032 0.00006 0.00013 0.00014 0.00015 0.00022 0.00023 -0.00019 -0.00024 -0.00027 -0.00014 -0.00020 -0.00022 -0.00006 -0.00011 -0.00014 2.81257 2.83436 2.38829 2.79261 2.61274 1.92740 2.92298 2.91819 2.92862 2.92622 2.92135 2.92756 2.08901 2.09189 2.92786 2.09176 2.08835 2.92560 2.09422 2.09152 2.92631 2.09098 2.09432 2.92420 2.09853 2.09056 2.92490 2.09046 2.09884 2.92355 2.09229 2.09041 2.92320 2.09018 2.09210 2.09616 2.09136 2.09159 2.09854 1.94047 2.01099 2.14701 2.12498 1.79025 1.90905 1.89682 1.95933 1.96334 1.93805 1.89666 1.88723 1.81523 1.93742 1.95976 1.96116 1.95465 1.90029 1.87127 1.94339 1.91595 1.87519 1.95916 1.86991 1.89863 1.91527 1.94304 1.87448 1.96355 1.86073 1.91370 1.91908 1.93361 1.86947 1.96458 1.91064 1.86204 1.93412 1.91962 1.86909 2.19610 2.22169 1.86539 1.94201 1.91701 1.91019 1.91179 1.92723 1.85358 1.94279 1.90942 1.91903 1.92741 1.91060 1.85248 1.94140 1.90460 1.90869 1.92787 1.90503 1.87497 1.94122 1.90722 1.90407 1.90588 1.92849 1.87569 1.94002 1.90356 1.92401 1.90393 1.92444 1.86617 1.93323 1.91921 1.91155 1.91975 1.91153 1.86741 0.06624 -2.01655 2.14815 2.03057 -2.14804 -0.06017 -0.04916 1.99814 -2.08394 3.11415 -1.12173 1.07937 -3.12740 0.01342 -0.00722 3.13359 -3.03655 1.08983 -0.93386 1.27156 -0.88525 -2.90894 -0.94319 -3.10000 1.15950 3.03995 0.93629 -1.08500 -1.27322 2.90631 0.88502 0.93933 -1.16433 3.09757 2.99051 0.88558 -1.13255 0.91723 -1.18769 3.07737 -1.29443 2.88383 0.86571 -2.99579 1.12814 -0.88871 -0.91685 -3.07610 1.19023 1.29404 -0.86522 -2.88206 -3.11406 0.02833 1.12170 -2.01910 -1.07713 2.06525 0.96211 -1.15780 3.09684 3.09449 0.97459 -1.05396 -1.11440 3.04888 1.02033 -0.95286 -3.08781 1.16744 1.12436 -1.01059 -3.03853 -3.08607 1.06216 -0.96578 -0.95757 -3.08891 1.14791 1.11346 -1.01788 -3.06425 -3.10660 1.04525 -1.00112 0.95655 -1.14889 3.08820 3.10272 0.99727 -1.04882 -1.11716 3.06058 1.01448 -0.96498 1.13489 -3.10436 1.15796 -3.02536 -0.98142 -3.08983 -0.98996 1.05397 0.95907 -1.14058 3.09821 3.08361 0.98396 -1.06044 -1.16613 3.01741 0.97301 0.97895 3.10454 -1.13128 3.09674 -1.06084 0.98652 -1.12868 0.99691 3.04428 -0.97788 -3.10317 1.13235 1.12835 -0.99694 -3.04460 -3.09531 1.06260 -0.98507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000019 0.004236 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.130567e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 4 5 10 4 10 25 6 7 8 9 10 11 17 18 12 19 20 13 21 22 14 23 24 15 26 27 15 28 29 16 30 31 16 32 33 34 35 36 37 1.4883 1.5001 1.2639 1.4779 1.3826 1.0199 1.5467 1.5442 1.5497 1.5485 1.5456 1.5492 1.1054 1.107 1.5494 1.1069 1.1051 1.5481 1.1082 1.1068 1.5486 1.1065 1.1083 1.5474 1.1105 1.1063 1.5478 1.1062 1.1107 1.5471 1.1072 1.1062 1.5469 1.1061 1.1071 1.1092 1.1067 1.1068 1.1105 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 10 1 1 1 3 3 6 1 1 1 8 8 9 4 4 4 11 11 17 4 4 4 12 12 19 5 5 5 13 13 21 5 5 5 14 14 23 2 2 3 6 6 6 15 15 26 7 7 7 15 15 28 8 8 8 16 16 30 9 9 9 16 16 32 11 11 11 12 12 34 13 13 13 14 14 36 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 10 25 25 3 6 7 6 7 7 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 3 5 5 15 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 16 32 33 32 33 33 12 34 35 34 35 35 14 36 37 36 37 37 111.1811 115.2191 123.0213 121.7482 102.5728 109.3578 108.7033 112.2601 112.4865 111.0478 108.6437 108.1515 104.0036 110.9979 112.2993 112.3672 111.9924 108.8815 107.2226 111.3475 109.7718 107.4372 112.2474 107.1457 108.7964 109.7277 111.3224 107.3992 112.4981 106.6112 109.648 109.9664 110.7848 107.1093 112.5513 109.4826 106.6882 110.8089 109.9948 107.09 125.8187 127.2895 106.8917 111.265 109.8347 109.4477 109.5437 110.4231 106.1989 111.3151 109.3998 109.9522 110.4313 109.4739 106.1365 111.2358 109.1332 109.356 110.4585 109.1484 107.4245 111.2278 109.2718 109.0987 109.198 110.4947 107.4657 111.1561 109.0671 110.239 109.0901 110.2593 106.9202 110.7643 109.9622 109.5263 109.9914 109.5255 106.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 5 5 5 4 4 4 10 10 10 25 25 25 4 4 25 25 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 5 5 5 4 4 4 4 4 4 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 6 7 8 9 10 1 6 7 1 6 7 2 5 2 5 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 2 3 2 3 2 3 15 26 27 15 26 27 15 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 16 32 33 16 32 33 16 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 14 36 37 14 36 37 14 36 37 13 36 37 13 36 37 13 36 3.6807 -115.6423 122.9697 116.4432 -122.9865 -3.3498 -2.7248 114.5493 -119.3339 178.4854 -64.2405 61.8763 -179.2034 0.7344 -0.3967 179.5412 -174.0032 62.4205 -53.5296 72.8488 -50.7275 -166.6776 -54.0442 -177.6206 66.4293 174.1628 53.6413 -62.1802 -72.9533 166.5251 50.7036 53.8153 -66.7062 177.4723 171.3802 50.7661 -64.8602 52.5859 -68.0283 176.3455 -74.1386 165.2472 49.621 -171.6521 64.6414 -50.9205 -52.5618 -176.2683 68.1698 74.1254 -49.5812 -165.1431 -178.4794 1.5839 64.2376 -115.6991 -61.7473 118.3161 55.1283 -66.3371 177.4394 177.3073 55.8418 -60.3816 -63.8516 174.683 58.4596 -54.5876 -176.9096 66.9028 64.4289 -57.8931 -174.0807 -176.8211 60.8569 -55.3307 -54.8752 -176.9978 65.7556 63.7897 -58.3329 -175.5795 -178.0009 59.8765 -57.3701 54.818 -65.8142 176.9575 177.7848 57.1526 -60.0757 -63.997 175.3708 58.1424 -55.2935 65.0251 -177.8691 66.3416 -173.3398 -56.234 -177.0391 -56.7205 60.3853 54.9525 -65.3526 177.5164 176.6769 56.3719 -60.7591 -66.8162 172.8788 55.7478 56.0757 177.8596 -64.8359 177.4271 -60.7891 56.5154 -64.6772 57.1066 174.4112 -56.0178 -177.7844 64.8943 64.6578 -57.1089 -174.4301 -177.3446 60.8887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571879 0.000000 2.311531 2.305630 0.000000 1.461635 3.565758 1.484959 0.000000 1.461476 2.503618 2.359151 2.426730 0.000000 2.402432 4.549373 2.516681 1.535892 3.455728 0.000000 2.402428 4.549983 2.516546 1.535879 3.456273 2.573655 0.000000 2.401544 3.188487 3.431903 3.454433 1.531158 3.950127 4.712522 0.000000 2.401561 3.188378 3.431814 3.454806 1.531143 4.712457 3.951452 2.563986 0.000000 2.384865 1.210210 1.399535 2.413031 1.549141 3.482672 3.483168 2.555560 2.555510 0.000000 3.770581 5.411169 3.220286 2.537797 4.791127 1.530927 2.977633 5.405931 5.977489 4.480768 0.000000 3.770572 5.411689 3.220188 2.537777 4.791517 2.977593 1.530935 5.977249 5.407213 4.481157 2.534305 0.000000 3.766058 3.266909 4.396940 4.764953 2.517972 5.384272 5.958698 1.533214 2.971905 3.176667 6.774923 7.232965 0.000000 3.766057 3.266787 4.396858 4.765208 2.517946 5.958270 5.385627 2.971882 1.533212 3.176611 7.232847 6.776247 2.527864 0.000000 4.195882 6.124607 3.822023 2.950090 5.372824 2.534177 2.534209 6.263785 6.264643 5.145903 1.534378 1.534370 7.649091 7.649775 0.000000 4.207314 3.841987 5.067077 5.362228 2.936411 6.260625 6.261548 2.533081 2.533091 3.784566 7.662224 7.662975 1.535159 1.535159 8.303222 0.000000 2.728096 4.294610 2.670567 2.182233 3.416269 1.106453 3.521909 3.532650 4.860080 3.366349 2.183359 3.971859 4.887673 5.905340 3.497754 5.980809 0.000000 2.504797 5.343451 3.420403 2.154324 3.777157 1.110012 2.894411 4.113067 4.903249 4.204770 2.184745 3.436449 5.633190 6.225502 2.854367 6.428935 1.762500 0.000000 2.504812 5.343998 3.420309 2.154356 3.777688 2.894506 1.110006 4.903275 4.114461 4.205207 3.436591 2.184766 6.225898 5.634590 2.854481 6.429878 3.894531 2.776506 0.000000 2.728150 4.295628 2.670272 2.182208 3.417223 3.521905 1.106473 4.860748 3.534472 3.367164 3.971855 2.183338 5.906511 4.889709 3.497763 5.982477 4.343849 3.894484 1.762534 0.000000 2.539053 4.240200 4.174241 3.818721 2.156753 4.168816 4.939309 1.109121 2.866490 3.484373 5.693957 6.271490 2.187575 3.416667 6.464917 2.840639 3.854092 4.029554 4.879354 5.167143 0.000000 2.707562 3.326531 3.332756 3.403074 2.180265 3.510789 4.848465 1.105612 3.515402 2.720675 4.898363 5.916503 2.185799 3.969437 5.973620 3.497832 2.830423 3.764821 5.122219 5.185032 1.764604 0.000000 2.707584 3.326338 3.332589 3.403709 2.180236 4.848876 3.512592 3.515392 1.105605 2.720581 5.917334 4.900246 3.969449 2.185797 5.975142 3.497836 5.184827 5.122695 3.766694 2.832698 3.866308 4.343098 0.000000 2.539100 4.240132 4.174188 3.819106 2.156771 4.939384 4.170036 2.866518 1.109133 3.484358 6.271852 5.695169 3.416704 2.187576 6.465823 2.840654 5.166654 4.879472 4.030939 3.855682 2.724931 3.866344 1.764609 0.000000 3.278515 2.652169 1.009597 2.194314 3.339646 2.927221 2.928201 4.341870 4.342644 2.139184 3.157369 3.158272 5.206173 5.206796 3.738302 5.919299 3.073406 3.961756 3.962553 3.074862 5.133691 4.117613 4.118985 5.134411 0.000000 4.211448 5.042026 3.007420 2.864841 4.962447 2.174392 3.409733 5.607296 6.190428 4.305268 1.107175 2.831712 6.831188 7.310793 2.177573 7.778497 2.486188 3.095932 4.126398 4.221794 6.087953 5.037856 6.085494 6.661451 2.626033 0.000000 4.551060 6.288764 4.202389 3.490864 5.598377 2.168558 3.980892 5.991218 6.856213 5.379477 1.107318 3.492913 7.386900 8.094600 2.176416 8.379308 2.529122 2.482755 4.264716 5.020625 6.184578 5.355162 6.892156 7.075297 4.141445 1.765820 0.000000 4.551051 6.289530 4.202261 3.490843 5.598952 3.980850 2.168560 6.856162 5.992853 5.380033 3.492914 1.107318 8.095031 7.388708 2.176407 8.380486 5.020615 4.264556 2.482738 2.529130 7.075079 6.891449 5.357456 6.186119 4.142621 3.837278 4.330295 0.000000 4.211415 5.042584 3.007275 2.864796 4.962816 3.409684 2.174370 6.190277 5.608442 4.305665 2.831699 1.107181 7.310989 6.832439 2.177571 7.779251 4.221824 4.126272 3.095920 2.486067 6.661186 6.084824 5.039511 6.088996 2.627148 2.680305 3.837270 1.765840 0.000000 4.561847 4.218451 5.296897 5.583875 3.477720 5.981769 6.852080 2.173836 3.980210 4.158288 7.393009 8.102801 1.104967 3.490099 8.375104 2.180625 5.355836 6.139112 7.052530 6.894730 2.504993 2.525582 5.020816 4.253156 6.082237 7.478600 7.880312 8.994038 8.219578 0.000000 4.161448 2.593345 4.177700 4.878699 2.811700 5.532179 6.110995 2.171934 3.379469 2.884416 6.783827 7.256495 1.111595 2.800828 7.716407 2.174754 4.971195 5.981901 6.561499 6.007269 3.098682 2.496306 4.193617 4.089769 4.830250 6.658738 7.435119 8.162136 7.166386 1.774503 0.000000 4.161454 2.593193 4.177616 4.878963 2.811684 6.110541 5.533579 3.379456 2.171939 2.884359 7.256351 6.785228 2.800837 1.111597 7.717113 2.174760 6.006065 6.561090 5.983299 4.973292 4.089741 4.193616 2.496303 3.098691 4.830950 7.166155 8.161659 7.437024 6.660101 3.805812 2.614466 0.000000 4.561858 4.218286 5.296784 5.584257 3.477697 6.851876 5.983383 3.980197 2.173832 4.158216 8.102987 7.394704 3.490103 1.104969 8.376183 2.180629 6.893733 7.052378 6.140829 5.358111 4.253133 5.020811 2.525579 2.504988 6.083154 8.219642 8.993935 7.882593 7.480171 4.335618 3.805801 1.774489 0.000000 4.322738 6.800338 4.510566 3.352715 5.663257 2.824713 2.824752 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13235 0.85928 0.93710 0.95544 0.94043 1.35605 1.13373 0.14589 0.46998 0.37368 1.13241 0.85925 0.96985 0.82832 1.24018 1.04382 1.13629 0.37166 0.36201 0.26424 1.15916 0.83107 0.82206 0.73414 0.96394 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AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634277 0.000000 2.314469 2.356778 0.000000 1.488331 3.626482 1.477853 0.000000 1.500137 2.520578 2.354228 2.465556 0.000000 2.476573 4.598761 2.511580 1.546683 3.509937 0.000000 2.464489 4.642629 2.512829 1.544213 3.563868 2.548019 0.000000 2.477543 3.196830 3.446607 3.509195 1.549668 4.023647 4.827384 0.000000 2.468894 3.179899 3.468752 3.558973 1.548456 4.827152 4.174579 2.553214 0.000000 2.400298 1.263893 1.382621 2.415972 1.545603 3.484109 3.523023 2.570610 2.570622 0.000000 3.861698 5.363303 3.161264 2.566508 4.820420 1.549223 2.983205 5.441254 6.092092 4.412468 0.000000 3.855968 5.407994 3.168881 2.568473 4.863796 2.985343 1.549425 6.064194 5.591771 4.449428 2.553168 0.000000 3.867739 3.273988 4.433746 4.842336 2.575704 5.459411 6.111001 1.548138 2.982706 3.227634 6.787024 7.326519 0.000000 3.862890 3.258838 4.452093 4.879338 2.575845 6.075103 5.611940 2.983307 1.548560 3.228884 7.318656 6.942630 2.546180 0.000000 4.330473 6.106513 3.770285 3.000925 5.464980 2.556043 2.557279 6.370603 6.469417 5.111228 1.547382 1.547752 7.743608 7.825797 0.000000 4.323431 3.840828 5.121361 5.473430 3.008570 6.375217 6.475714 2.554436 2.554507 3.844369 7.734112 7.821265 1.547060 1.546872 8.471488 0.000000 2.730382 4.338907 2.688129 2.172742 3.396944 1.105435 3.497142 3.515710 4.878247 3.355143 2.206560 3.989309 4.876967 5.932904 3.524195 5.995580 0.000000 2.632688 5.454093 3.424732 2.152100 3.919607 1.106986 2.806520 4.319395 5.100372 4.264238 2.187640 3.382298 5.845713 6.443345 2.831132 6.675654 1.783478 0.000000 2.617306 5.489386 3.424234 2.148877 3.965254 2.807218 1.106913 5.090021 4.466945 4.294116 3.385676 2.187197 6.468848 5.992987 2.836597 6.769513 3.802305 2.611123 0.000000 2.712557 4.416204 2.688553 2.169228 3.491142 3.496609 1.105104 4.942215 3.720751 3.422419 3.984831 2.206172 6.047325 5.101684 3.524548 6.176094 4.319637 3.802565 1.782718 0.000000 2.596657 4.236955 4.183571 3.876069 2.147435 4.278329 5.059257 1.108202 2.816327 3.482345 5.797935 6.398957 2.190098 3.388502 6.642630 2.832363 3.858358 4.288125 5.081259 5.221105 0.000000 2.759463 3.357965 3.342165 3.425398 2.186274 3.544193 4.905947 1.106769 3.509660 2.737077 4.881457 5.949535 2.199483 3.987975 6.014576 3.519757 2.792902 3.926840 5.213431 5.225949 1.781776 0.000000 2.744796 3.327742 3.378151 3.509625 2.182877 4.964156 3.749342 3.508270 1.106503 2.734231 6.047746 5.099930 3.986088 2.199961 6.189612 3.519689 5.219148 5.284161 4.127980 3.049128 3.817938 4.342839 0.000000 2.588205 4.224397 4.202218 3.922110 2.147449 5.061478 4.420620 2.818499 1.108256 3.482743 6.429076 5.938815 3.390697 2.190873 6.739347 2.834634 5.162877 5.094498 4.436646 4.045333 2.627922 3.820560 1.781383 0.000000 3.299010 2.663612 1.019902 2.206132 3.333741 2.928879 2.916077 4.349378 4.374721 2.106141 3.072413 3.068210 5.218441 5.240749 3.634865 5.949505 3.127392 3.954127 3.944061 3.104841 5.147889 4.123638 4.166173 5.169679 0.000000 4.242413 4.901079 2.905446 2.867333 4.904958 2.191071 3.410984 5.545569 6.205524 4.157788 1.110498 2.846793 6.730134 7.283101 2.185696 7.728848 2.522912 3.104145 4.081104 4.235206 6.094596 4.940998 6.130190 6.716986 2.499899 0.000000 4.651159 6.228349 4.143899 3.516790 5.629028 2.182931 3.984832 6.026105 6.972613 5.307499 1.106275 3.515309 7.388102 8.177244 2.193837 8.446173 2.543388 2.507953 4.207233 5.030087 6.304843 5.331766 7.023792 7.239053 4.056001 1.772707 0.000000 4.639339 6.293866 4.153312 3.516734 5.689678 3.983738 2.182457 6.965308 6.212428 5.358935 3.515114 1.106232 8.218842 7.594051 2.194236 8.579366 5.031530 4.198231 2.503024 2.545325 7.226202 6.939215 5.590675 6.480365 4.051657 3.858581 4.360437 0.000000 4.244791 4.960883 2.922951 2.877065 4.958514 3.421471 2.192877 6.197993 5.695516 4.207854 2.849941 1.110651 7.310902 6.892374 2.185233 7.829383 4.250238 4.085462 3.104672 2.521322 6.706889 6.058832 5.149637 6.230769 2.502425 2.694634 3.859203 1.772071 0.000000 4.645940 4.235887 5.323825 5.640189 3.522106 6.033336 6.979439 2.178580 3.984969 4.205302 7.381181 8.177859 1.107182 3.511204 8.448034 2.194687 5.319184 6.338342 7.261763 7.012273 2.505333 2.527026 5.032066 4.212845 6.087855 7.357178 7.854440 9.100377 8.205948 0.000000 4.254324 2.605210 4.215800 4.944581 2.863708 5.582943 6.239882 2.180749 3.388458 2.945041 6.745024 7.304285 1.106217 2.816818 7.748443 2.177116 4.961529 6.156395 6.768368 6.146733 3.098496 2.513963 4.213208 4.066163 4.834965 6.507514 7.377183 8.235105 7.124222 1.784121 0.000000 4.249208 2.585273 4.235212 4.981476 2.863425 6.206007 5.733330 3.389355 2.179941 2.946025 7.297274 6.904461 2.817301 1.106096 7.832777 2.177505 6.035603 6.745141 6.297821 5.182647 4.064587 4.216096 2.511851 3.098131 4.859340 7.096619 8.193299 7.587967 6.677655 3.831484 2.636200 0.000000 4.637858 4.215784 5.349224 5.693460 3.521452 6.967741 6.219091 3.985005 2.178433 4.206429 8.204176 7.581429 3.511420 1.107089 8.575597 2.194913 6.915989 7.261939 6.523703 5.576878 4.209580 5.033271 2.528351 2.504372 6.119934 8.208852 9.094559 8.116403 7.559204 4.360871 3.831348 1.784420 0.000000 4.489050 6.830333 4.475918 3.402960 5.807640 2.830941 2.835436 6.640617 6.745425 5.730277 2.178575 2.179198 8.101320 8.188002 1.109228 8.780755 3.845951 2.655346 2.665089 3.851150 6.731395 6.324170 6.508714 6.836893 4.530449 3.094796 2.500337 2.498934 3.094438 8.752249 8.247118 8.334574 8.888042 0.000000 5.394237 6.818475 4.558822 4.007983 6.451487 3.517026 3.518079 7.356814 7.460685 5.935650 2.191813 2.192397 8.684584 8.773477 1.106712 9.449640 4.370596 3.843150 3.848673 4.370567 7.687323 6.941384 7.125605 7.788765 4.210048 2.502680 2.540511 2.543663 2.499261 9.387963 8.604568 8.696740 9.527351 1.780380 0.000000 5.391670 4.354499 5.970949 6.470734 4.016283 7.369886 7.478093 3.513337 3.513720 4.627641 8.683506 8.780099 2.188073 2.188282 9.457333 1.106834 6.931904 7.725097 7.826418 7.126141 3.843521 4.361491 4.361918 3.845885 6.716501 8.594726 9.392394 9.542073 8.706182 2.539694 2.495497 2.496500 2.541107 9.818081 10.404734 0.000000 4.463697 4.769548 5.706997 5.790850 3.408143 6.624063 6.722896 2.835243 2.835683 4.552828 8.075549 8.159894 2.185172 2.184997 8.763477 1.110475 6.285989 6.743709 6.838449 6.462479 2.662043 3.846974 3.848028 2.664938 6.618217 8.213346 8.737484 8.866822 8.309232 2.507493 3.093188 3.093404 2.507298 8.938030 9.795253 1.782319 0.000000 1.3038758 0.2995742 0.2944592 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8894 LenP2D= 29584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.63D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 198 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.859398173085 -711.871324472735 -0.011926299650 -712.153252143788 -0.281927671052 -711.988131344105 0.165120799683 -712.240011474771 -0.251880130666 -712.265987259089 -0.025975784318 -712.266681717736 -0.000694458647 -712.266760758256 -0.000079040520 -712.266766739745 -0.000005981489 -712.266902892738 -0.000136152993 -712.266903352026 -0.000000459288 -712.266903357515 -0.000000005489 -712.266903503308 -0.000000145793 -712.266903516580 -0.000000013272 -712.266903517570 -0.000000000991 -712.266903517654 -0.000000000084 -712.266903517655 0.000000000000 -712.266903518 17 7.091822090391e+02 -4.095936122247e+03 1.456377971587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09326606e+00 9.65220890e-02 4.66675659e-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 8 8 7 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 0.001527765 0.002347358 0.010575437 -0.048082558 -0.012278698 -0.057236046 -0.003646761 0.004730019 0.021763706 -0.003791224 -0.000375397 -0.001751463 0.006262713 0.000214208 0.001560321 0.003049512 -0.003334600 0.004094365 0.003356216 0.004810592 0.002208233 -0.006510673 -0.004671022 0.001979169 -0.006799431 0.005265078 -0.000263745 0.051658107 0.009763254 0.045630069 0.006448065 -0.008243231 0.001791546 0.006821933 0.008077190 -0.001844640 -0.005953390 -0.009059541 -0.003461050 -0.006043195 0.006797764 -0.006987248 0.008222311 -0.000264066 -0.001049819 -0.006997144 -0.000316768 -0.001472831 -0.002376694 0.002202241 -0.002211842 0.001314232 0.003186601 -0.002356889 0.001319530 -0.003863279 -0.000779200 -0.002413046 -0.002892257 -0.001073484 -0.000336280 0.003107416 -0.001350128 0.001703170 0.000230511 -0.001923250 0.001797911 -0.001027033 -0.001642875 -0.000433593 -0.003353808 0.000083085 0.001911833 -0.001923889 -0.008773497 0.000079433 0.000543338 -0.002519774 -0.000087040 -0.000376805 -0.000472449 -0.000112894 0.000143078 -0.000578212 0.000047640 -0.001556211 -0.002051519 -0.000615902 -0.001175887 0.001271826 -0.000269501 0.001692099 0.002484714 -0.000126741 -0.000579958 0.003032402 -0.000585029 0.001598601 0.000682726 -0.001559794 0.000292961 0.001297774 0.000746823 -0.000137458 -0.000634591 -0.000579454 -0.000132736 -0.000652600 0.001053148 0.000560333 0.002631778 0.057236046 0.010544081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.277371612766 -712.277400620846 -0.000029008080 -712.277399799775 0.000000821071 -712.277400940854 -0.000001141079 -712.277401011827 -0.000000070973 -712.277401022171 -0.000000010344 -712.277401022376 -0.000000000205 -712.277401022365 0.000000000011 -712.277401022 8 7.086254403867e+02 -4.071235167388e+03 1.444355756541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 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 -18.763339 -18.734742 -14.028658 -9.999534 -9.997945 -9.960411 -9.904554 -9.904401 -9.901027 -9.899743 -9.899642 -9.891004 -9.890317 -9.881666 -9.881236 -9.880617 -0.965667 -0.930719 -0.835507 -0.762135 -0.742491 -0.687552 -0.681705 -0.664643 -0.647088 -0.585056 -0.563550 -0.559218 -0.544088 -0.530047 -0.513734 -0.481944 -0.454892 -0.441435 -0.419950 -0.418584 -0.408726 -0.393722 -0.388416 -0.372024 -0.369772 -0.364814 -0.345172 -0.343664 -0.342222 -0.339824 -0.331047 -0.326803 -0.319478 -0.310551 -0.301315 -0.290972 -0.290454 -0.284496 -0.282941 -0.270901 -0.264709 -0.262884 -0.223167 -0.201450 -0.197032 -0.022677 0.044824 0.050328 0.076572 0.094788 0.101485 0.102111 0.105066 0.115221 0.115401 0.119350 0.123976 0.124694 0.137374 0.142210 0.147806 0.155328 0.162063 0.169346 0.171462 0.177078 0.180035 0.183055 0.189291 0.192285 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22.684184 22.687855 22.709942 31.507980 41.582293 41.631099 29.116318 29.117365 22.043943 15.956192 15.961357 15.958808 15.958372 15.958377 15.958430 15.955991 15.956231 15.956586 15.956616 15.958738 15.957905 15.958001 2.180312 2.604379 2.244655 1.446428 1.384343 1.527258 1.400790 1.400617 1.600279 1.602714 1.361580 1.567896 1.375817 1.539237 1.290903 1.286907 1.509951 1.107794 1.089708 1.096883 1.087295 1.025028 1.133085 1.221077 1.183930 1.936178 1.230596 1.230590 1.320869 1.486572 1.467839 1.157690 1.395152 1.207905 2.078844 1.196736 1.162798 1.411203 1.378708 1.210799 1.445635 1.374834 2.088099 2.198711 2.334871 2.178808 1.925911 1.551579 1.627233 1.082823 1.084241 1.073219 1.240021 1.139471 1.137340 1.088954 1.077401 1.237063 1.201136 1.456746 1.233672 1.338067 1.812864 1.367423 1.294539 1.298290 1.404043 1.497161 1.301940 1.491878 1.537493 1.311852 1.372926 1.489625 1.143304 1.231334 1.148877 1.629567 1.193612 1.128191 1.934955 1.445335 1.608156 1.157502 1.502800 1.900311 1.441437 1.538705 1.445256 1.518682 1.721716 1.613557 1.657196 1.577363 1.465617 1.489211 2.150310 1.595648 1.802913 1.779768 2.397082 2.220117 2.441945 2.500288 1.992158 2.744651 2.233144 2.234683 2.055189 2.605499 2.414253 2.090498 2.413432 2.094201 2.101388 2.626197 2.318195 1.893912 2.006500 2.106853 1.916915 1.762487 1.625651 1.841732 1.957796 2.469242 2.081010 2.699107 2.642627 2.785064 2.617613 2.833254 2.619027 3.083701 2.912504 2.749619 2.767123 3.037524 2.989788 2.965280 3.013412 3.153863 3.028940 3.119024 2.966107 2.871224 2.601937 2.610714 2.773198 2.677824 2.690940 2.794595 2.712384 2.835434 2.801175 2.948158 2.749915 2.740904 2.769700 2.718376 2.793215 3.080491 2.939943 2.900515 2.910703 3.235738 2.947681 3.780143 5.219483 5.518118 57.417417 57.413124 57.413902 57.407360 57.412293 57.412807 57.406554 57.377725 57.376701 57.388574 57.370124 57.387935 57.392469 80.074223 105.841927 105.838643 7.086254403867D+02 PT2152.800S 2017-12-19T01:04:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N 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 -0.303935 -0.208042 -0.460194 0.365145 0.257758 -0.451031 -0.450833 -0.478978 -0.479053 0.090514 -0.407891 -0.408136 -0.409740 -0.409594 -0.391265 -0.396234 0.217794 0.222413 0.222417 0.217806 0.221486 0.208699 0.208742 0.221466 0.310694 0.194747 0.210706 0.210720 0.194858 0.197241 0.240382 0.240348 0.197228 0.202680 0.206502 0.206186 0.188397 0.00000 -9.96041 -9.90455 -9.90440 -9.90103 -9.89974 -9.89964 -9.89100 -9.89032 -9.88167 -9.88124 -9.88062 -0.96567 -0.93072 -0.83551 -0.76213 -0.74249 -0.68755 -0.68171 -0.66464 -0.64709 -0.58506 -0.56355 -0.55922 -0.54409 -0.53005 -0.51373 -0.48194 -0.45489 -0.44144 -0.41995 -0.41858 -0.40873 -0.39372 -0.38842 -0.37202 -0.36977 -0.36481 -0.34517 -0.34366 -0.34222 -0.33982 -0.33105 -0.32680 -0.31948 -0.31055 -0.30131 -0.29097 -0.29045 -0.28450 -0.28294 -0.27090 -0.26471 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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 -18.76334 -18.73474 -14.02866 -9.99953 -9.99794 -9.96041 -9.90455 -9.90440 -9.90103 -9.89974 -9.89964 -9.89100 -9.89032 -9.88167 -9.88124 -9.88062 -0.96567 -0.93072 -0.83551 -0.76213 -0.74249 -0.68755 -0.68171 -0.66464 -0.64709 -0.58506 -0.56355 -0.55922 -0.54409 -0.53005 -0.51373 -0.48194 -0.45489 -0.44144 -0.41995 -0.41858 -0.40873 -0.39372 -0.38842 -0.37202 -0.36977 -0.36481 -0.34517 -0.34366 -0.34222 -0.33982 -0.33105 -0.32680 -0.31948 -0.31055 -0.30131 -0.29097 -0.29045 -0.28450 -0.28294 -0.27090 -0.26471 -0.26288 -0.22317 -0.20145 -0.19703 -0.02268 0.04482 0.05033 0.07657 0.09479 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0.30322 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 O O N 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 -0.308888 -0.256831 -0.441143 0.348646 0.232105 -0.431525 -0.438474 -0.454584 -0.462073 0.099320 -0.404973 -0.406632 -0.399144 -0.400852 -0.388785 -0.392006 0.215917 0.216801 0.216884 0.218985 0.215307 0.203002 0.206461 0.215115 0.317830 0.193329 0.212022 0.212355 0.193143 0.193039 0.242346 0.244270 0.193110 0.199545 0.207835 0.205403 0.183141 0.00000 1.22496136e+00 5.86464427e-02 5.08435802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1135 0.1491 1.2923 3.3744 -88.8726 -95.4982 -104.5743 -1.1909 -6.7901 -2.0732 7.4425 0.8169 -8.2593 -1.1909 -6.7901 -2.0732 12.1195 -19.5348 9.1883 0.2685 -4.2872 6.3090 17.3150 -5.3184 -0.5796 3.0207 -4226.8831 -702.9384 -590.9985 10.2830 13.6672 9.2391 13.7788 -29.0657 14.7402 -819.0428 -804.6908 -215.1433 5.3988 5.0284 -5.3749 0 -712.277401 8.857E-9 5.056E-5 5.5332922,0.6073136,-6.1406058,-0.8853976,-5.048299,-1.5413853 C01 [X(C13H21N1O2)] 1.2249614 0.0586464 0.5084358 @ -0.000194208 0.000044357 -0.000106106 0.000006725 0.000038894 0.000007516 -0.000064406 0.000053348 0.000098387 -0.000035439 -0.000057208 -0.000098585 0.000213237 0.000061328 0.000265221 0.000062549 -0.000042912 0.000009779 0.000055394 0.000044711 0.000026281 -0.000029795 -0.000061765 -0.000034897 -0.000031417 0.000027942 -0.000008861 0.000075483 -0.000093832 -0.000164194 -0.000028391 -0.000019617 -0.000004952 -0.000033693 0.000039784 0.000012754 -0.000011924 -0.000024583 -0.000035863 0.000001585 0.000016002 -0.000015963 0.000053500 0.000004406 -0.000001012 -0.000020587 -0.000015368 -0.000014030 -0.000005398 -0.000006108 -0.000019254 -0.000002921 0.000003786 -0.000014128 -0.000009594 -0.000021088 0.000015810 -0.000015028 -0.000002401 0.000017750 -0.000014123 -0.000010866 -0.000004001 0.000010346 -0.000007470 -0.000024547 0.000011318 -0.000010282 0.000015465 -0.000016301 -0.000015966 0.000019402 0.000023350 0.000015689 -0.000016524 0.000007370 0.000024359 -0.000011582 0.000000977 0.000007300 -0.000009836 -0.000006438 0.000004671 0.000020548 -0.000000149 0.000008858 0.000009254 0.000008528 -0.000011322 -0.000003259 0.000001934 0.000010694 -0.000000442 -0.000003752 0.000002802 0.000021378 0.000000070 -0.000000910 0.000025623 -0.000008683 0.000001961 0.000011689 -0.000013488 0.000009554 0.000001959 0.000008831 -0.000006027 -0.000003286 0.000004537 -0.000012719 0.000012504 202.1445999999999 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233915 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1933.inp" -scrdir="/scratch/" chk=000233915-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 000233915 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000523 0.000146 0.064911 0.028247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.739389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.9765626565 202 468 202 61 61 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 37 37 37 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634277 0.000000 2.314469 2.356779 0.000000 1.488331 3.626482 1.477852 0.000000 1.500138 2.520578 2.354228 2.465556 0.000000 2.476573 4.598761 2.511580 1.546683 3.509937 0.000000 2.464488 4.642629 2.512828 1.544213 3.563867 2.548019 0.000000 2.477543 3.196830 3.446607 3.509195 1.549668 4.023647 4.827383 0.000000 2.468894 3.179899 3.468752 3.558973 1.548456 4.827152 4.174578 2.553214 0.000000 2.400299 1.263893 1.382621 2.415972 1.545603 3.484109 3.523023 2.570610 2.570622 0.000000 3.861698 5.363303 3.161263 2.566508 4.820419 1.549223 2.983205 5.441254 6.092092 4.412468 0.000000 3.855969 5.407994 3.168881 2.568473 4.863796 2.985343 1.549426 6.064194 5.591771 4.449428 2.553168 0.000000 3.867738 3.273987 4.433745 4.842335 2.575704 5.459410 6.110999 1.548138 2.982705 3.227634 6.787023 7.326519 0.000000 3.862890 3.258838 4.452093 4.879338 2.575845 6.075103 5.611940 2.983307 1.548560 3.228884 7.318656 6.942630 2.546180 0.000000 4.330474 6.106514 3.770285 3.000925 5.464981 2.556043 2.557280 6.370604 6.469418 5.111229 1.547382 1.547753 7.743608 7.825797 0.000000 4.323431 3.840828 5.121362 5.473430 3.008570 6.375217 6.475714 2.554436 2.554507 3.844369 7.734112 7.821265 1.547060 1.546872 8.471488 0.000000 2.730382 4.338908 2.688129 2.172743 3.396945 1.105435 3.497141 3.515710 4.878248 3.355144 2.206560 3.989309 4.876967 5.932905 3.524195 5.995581 0.000000 2.632688 5.454093 3.424732 2.152100 3.919607 1.106986 2.806520 4.319395 5.100371 4.264238 2.187641 3.382299 5.845712 6.443345 2.831133 6.675654 1.783478 0.000000 2.617307 5.489387 3.424234 2.148878 3.965255 2.807219 1.106913 5.090022 4.466946 4.294117 3.385676 2.187197 6.468848 5.992988 2.836597 6.769514 3.802305 2.611123 0.000000 2.712557 4.416204 2.688553 2.169228 3.491142 3.496609 1.105104 4.942215 3.720752 3.422420 3.984830 2.206171 6.047325 5.101684 3.524548 6.176094 4.319637 3.802565 1.782718 0.000000 2.596657 4.236955 4.183571 3.876070 2.147436 4.278330 5.059256 1.108203 2.816327 3.482346 5.797936 6.398958 2.190097 3.388502 6.642631 2.832363 3.858359 4.288125 5.081260 5.221105 0.000000 2.759462 3.357965 3.342165 3.425398 2.186274 3.544193 4.905947 1.106768 3.509659 2.737077 4.881457 5.949535 2.199482 3.987974 6.014576 3.519756 2.792903 3.926840 5.213431 5.225948 1.781776 0.000000 2.744796 3.327742 3.378151 3.509626 2.182877 4.964156 3.749342 3.508270 1.106502 2.734231 6.047746 5.099930 3.986087 2.199960 6.189613 3.519689 5.219149 5.284161 4.127981 3.049128 3.817938 4.342838 0.000000 2.588205 4.224397 4.202218 3.922110 2.147449 5.061478 4.420620 2.818499 1.108256 3.482743 6.429076 5.938815 3.390696 2.190873 6.739348 2.834634 5.162877 5.094497 4.436647 4.045333 2.627921 3.820559 1.781383 0.000000 3.299010 2.663612 1.019901 2.206132 3.333741 2.928879 2.916077 4.349378 4.374721 2.106141 3.072413 3.068210 5.218440 5.240748 3.634865 5.949505 3.127392 3.954127 3.944061 3.104841 5.147889 4.123638 4.166173 5.169679 0.000000 4.242414 4.901079 2.905446 2.867333 4.904958 2.191071 3.410984 5.545569 6.205524 4.157788 1.110497 2.846793 6.730134 7.283101 2.185696 7.728848 2.522912 3.104145 4.081104 4.235205 6.094597 4.940998 6.130190 6.716985 2.499899 0.000000 4.651159 6.228349 4.143898 3.516789 5.629028 2.182931 3.984832 6.026105 6.972613 5.307499 1.106275 3.515309 7.388101 8.177244 2.193836 8.446173 2.543388 2.507953 4.207233 5.030086 6.304843 5.331766 7.023792 7.239052 4.056001 1.772707 0.000000 4.639339 6.293867 4.153312 3.516734 5.689679 3.983738 2.182458 6.965309 6.212429 5.358936 3.515114 1.106232 8.218842 7.594051 2.194237 8.579366 5.031530 4.198231 2.503024 2.545325 7.226203 6.939216 5.590676 6.480366 4.051657 3.858581 4.360437 0.000000 4.244792 4.960884 2.922951 2.877066 4.958515 3.421472 2.192878 6.197993 5.695516 4.207855 2.849940 1.110651 7.310902 6.892374 2.185233 7.829384 4.250239 4.085463 3.104673 2.521322 6.706890 6.058833 5.149637 6.230769 2.502426 2.694634 3.859204 1.772072 0.000000 4.645940 4.235887 5.323826 5.640189 3.522106 6.033336 6.979439 2.178580 3.984969 4.205302 7.381181 8.177859 1.107183 3.511204 8.448034 2.194687 5.319185 6.338342 7.261764 7.012273 2.505333 2.527025 5.032066 4.212844 6.087854 7.357178 7.854440 9.100378 8.205948 0.000000 4.254324 2.605211 4.215801 4.944582 2.863708 5.582943 6.239882 2.180749 3.388458 2.945041 6.745024 7.304286 1.106216 2.816818 7.748444 2.177116 4.961530 6.156395 6.768368 6.146733 3.098496 2.513963 4.213207 4.066163 4.834965 6.507515 7.377184 8.235106 7.124223 1.784121 0.000000 4.249208 2.585273 4.235213 4.981476 2.863425 6.206007 5.733330 3.389355 2.179941 2.946025 7.297274 6.904461 2.817301 1.106097 7.832777 2.177505 6.035604 6.745141 6.297821 5.182647 4.064587 4.216095 2.511851 3.098131 4.859339 7.096619 8.193299 7.587967 6.677656 3.831484 2.636200 0.000000 4.637858 4.215784 5.349225 5.693460 3.521453 6.967742 6.219091 3.985006 2.178433 4.206429 8.204176 7.581429 3.511420 1.107089 8.575598 2.194913 6.915991 7.261939 6.523703 5.576878 4.209580 5.033271 2.528351 2.504373 6.119934 8.208852 9.094560 8.116403 7.559205 4.360871 3.831349 1.784421 0.000000 4.489050 6.830333 4.475917 3.402959 5.807639 2.830941 2.835436 6.640617 6.745425 5.730276 2.178575 2.179198 8.101319 8.188001 1.109227 8.780755 3.845951 2.655346 2.665089 3.851149 6.731395 6.324170 6.508714 6.836893 4.530449 3.094795 2.500336 2.498934 3.094438 8.752248 8.247118 8.334574 8.888042 0.000000 5.394237 6.818476 4.558821 4.007982 6.451486 3.517026 3.518079 7.356814 7.460685 5.935650 2.191812 2.192397 8.684583 8.773477 1.106711 9.449639 4.370596 3.843150 3.848672 4.370566 7.687324 6.941384 7.125605 7.788765 4.210048 2.502680 2.540511 2.543663 2.499261 9.387963 8.604568 8.696740 9.527351 1.780379 0.000000 5.391670 4.354499 5.970949 6.470734 4.016283 7.369885 7.478092 3.513337 3.513719 4.627641 8.683506 8.780099 2.188073 2.188282 9.457333 1.106834 6.931905 7.725097 7.826419 7.126141 3.843521 4.361491 4.361917 3.845884 6.716500 8.594726 9.392394 9.542073 8.706182 2.539694 2.495497 2.496499 2.541107 9.818080 10.404734 0.000000 4.463696 4.769548 5.706997 5.790850 3.408142 6.624063 6.722895 2.835243 2.835682 4.552827 8.075549 8.159894 2.185172 2.184997 8.763477 1.110475 6.285989 6.743708 6.838449 6.462478 2.662042 3.846973 3.848027 2.664937 6.618216 8.213346 8.737484 8.866822 8.309231 2.507493 3.093188 3.093404 2.507298 8.938029 9.795252 1.782319 0.000000 C13H21NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:37OO1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s4;s4;s5;s5;s2s3s5;s6;s7;s8;s9;s11s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3038758 0.2995742 0.2944592 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= 9591 NPrTT= 47985 LenC2= 8894 LenP2D= 29584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.63D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 198 199 199 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.877986230897 -711.835524787975 0.042461442921 -712.131121839785 -0.295597051810 -711.933146567195 0.197975272590 -712.240196683950 -0.307050116755 -712.276125559519 -0.035928875569 -712.277036228593 -0.000910669074 -712.277250673575 -0.000214444982 -712.277262490841 -0.000011817266 -712.277062491320 0.000199999521 -712.277062769834 -0.000000278514 -712.277063100984 -0.000000331150 -712.277063284626 -0.000000183642 -712.277063370583 -0.000000085957 -712.277063372191 -0.000000001608 -712.277063372276 -0.000000000086 -712.277063372283 -0.000000000007 -712.277063372300 -0.000000000017 -712.277063372 18 7.086269680740e+02 -4.071236591316e+03 1.444355997213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390170. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 1.78D+02 5.61D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 5.50D+01 2.98D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 9.85D-02 3.40D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 5.04D-05 6.37D-04. 59 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 6.15D-09 5.53D-06. 4 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 3.96D-13 4.55D-08. 1 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.75D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.134 0.027 127.183 -2.944 0.031 123.162 268.959 0.162 201.270 -18.189 -0.496 235.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648.800S 2017-12-19T01:15:22.000+01:00 -18.76336 -18.73474 -14.02868 -9.99953 -9.99793 -9.96039 -9.90453 -9.90438 -9.90100 -9.89971 -9.89962 -9.89099 -9.89030 -9.88166 -9.88123 -9.88061 -0.96567 -0.93072 -0.83551 -0.76210 -0.74246 -0.68755 -0.68170 -0.66465 -0.64709 -0.58506 -0.56355 -0.55922 -0.54409 -0.53005 -0.51373 -0.48194 -0.45488 -0.44137 -0.41992 -0.41859 -0.40871 -0.39372 -0.38841 -0.37203 -0.36978 -0.36482 -0.34517 -0.34367 -0.34223 -0.33983 -0.33105 -0.32682 -0.31948 -0.31055 -0.30132 -0.29097 -0.29046 -0.28450 -0.28294 -0.27090 -0.26471 -0.26288 -0.22317 -0.20146 -0.19704 -0.02268 0.04483 0.05035 0.07662 0.09480 0.10151 0.10212 0.10509 0.11524 0.11539 0.11938 0.12397 0.12469 0.13738 0.14223 0.14780 0.15533 0.16206 0.16934 0.17146 0.17708 0.18004 0.18305 0.18929 0.19229 0.19565 0.19730 0.20004 0.20384 0.20719 0.21581 0.21681 0.22225 0.22412 0.22946 0.23709 0.24952 0.25278 0.27571 0.27753 0.28479 0.29458 0.29775 0.31010 0.31170 0.32374 0.33048 0.33407 0.33782 0.34122 0.34898 0.35872 0.36423 0.36898 0.37745 0.40933 0.41040 0.42347 0.42922 0.43422 0.44202 0.45315 0.45923 0.46215 0.47827 0.47951 0.49473 0.50577 0.50999 0.51714 0.52809 0.54557 0.55328 0.59540 0.63058 0.65987 0.68565 0.69204 0.70541 0.71092 0.76978 0.78340 0.80677 0.81990 0.84785 0.85039 0.85928 0.86885 0.90200 0.92792 0.93046 0.95143 0.96122 0.97052 0.98019 0.99534 1.02917 1.03745 1.06004 1.06703 1.08739 1.09600 1.09793 1.12375 1.12800 1.13507 1.15420 1.16115 1.16775 1.18754 1.19176 1.20545 1.21167 1.22089 1.25759 1.27135 1.32059 1.35933 1.39361 1.44438 1.45849 1.49985 1.50430 1.75678 1.86790 22.40716 22.48120 22.52328 22.57153 22.59649 22.61900 22.62133 22.64265 22.65987 22.67475 22.68420 22.68787 22.70995 31.50796 41.58230 41.63108 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 O O N 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 -0.308799 -0.256883 -0.441245 0.349291 0.232852 -0.431345 -0.439191 -0.454538 -0.462715 0.099252 -0.405501 -0.406557 -0.399694 -0.400653 -0.388123 -0.391594 0.215856 0.216686 0.216923 0.219057 0.215275 0.203019 0.206476 0.215135 0.317813 0.193373 0.212061 0.212327 0.193054 0.193107 0.242438 0.244224 0.193108 0.199389 0.207762 0.205325 0.183034 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 O O N C C C C C C C C C C C C C -0.308799 -0.256883 -0.123432 0.349291 0.232852 0.001198 -0.003211 -0.036244 -0.041104 0.099252 -0.000067 -0.001176 0.035851 0.036680 0.019028 -0.003234 0.00000 1.22269951e+00 5.79998831e-02 -5.13471122e-01 1.88134265e+02 2.65339568e-02 1.27182887e+02 -2.94445362e+00 3.12136479e-02 1.23162076e+02 -46.2094 -26.5207 -10.6413 -2.8205 -0.0005 -0.0002 0.0007 69.3861 78.4918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.6988 69.3177 78.4642 124.0327 140.0747 195.6871 222.5286 227.5455 257.4321 261.0755 273.6886 341.3721 343.0485 373.9928 401.5928 422.7325 438.9513 467.2480 488.9448 493.8671 549.5735 553.5489 619.1337 639.0756 682.0015 709.5434 773.7449 783.0287 786.8009 816.6119 832.3882 842.4873 850.2667 902.3865 902.7656 907.8693 927.0111 942.3249 945.1809 960.1086 979.1250 1022.0844 1033.0408 1044.8310 1046.3217 1061.8316 1072.7427 1093.1191 1095.4643 1127.1673 1137.2392 1155.4567 1172.0912 1210.6795 1224.0193 1233.4263 1249.3975 1256.4265 1261.1638 1268.1905 1274.9734 1306.9930 1311.5985 1313.9612 1327.2379 1330.6328 1336.4075 1338.2393 1341.7776 1342.1330 1346.7800 1355.9243 1377.5911 1450.8238 1457.7195 1460.0045 1460.5421 1462.8222 1469.2568 1471.0809 1472.8175 1476.0926 1482.1657 1644.9612 2962.1687 2962.9229 2964.5048 2974.6440 2979.6930 2982.6491 2991.0912 2992.3538 2994.3516 2999.7271 3031.3481 3034.6393 3036.9952 3037.7874 3042.7924 3043.8239 3053.9735 3061.0653 3061.4265 3067.7274 3580.3232 4.4019 3.7374 3.2262 3.2888 3.6883 2.4925 2.1909 3.8780 2.9134 2.3483 2.2866 4.7462 1.8427 2.1660 3.6052 3.0219 3.3723 2.3768 1.7464 1.7949 3.7921 1.4296 2.8627 4.7333 4.6481 6.3890 1.4534 1.4603 4.1229 2.1360 2.7847 1.8979 1.6334 2.2950 2.4084 2.1389 1.3809 1.4009 2.7295 2.9321 1.7699 3.7107 3.1983 2.0766 1.9065 1.2798 1.3919 1.6077 1.5627 1.6197 1.7728 2.3577 2.2768 1.9725 1.9005 1.5998 1.3344 1.3947 1.2454 1.2999 1.8297 1.4067 1.4653 1.7896 1.5167 1.3996 1.5306 1.4039 1.4497 1.5490 1.3807 1.4452 2.3029 1.0844 1.0817 1.0904 1.0829 1.0909 1.0860 1.0843 1.0855 1.0983 1.0904 8.3914 1.0635 1.0664 1.0665 1.0612 1.0594 1.0601 1.0622 1.0635 1.0611 1.0620 1.0964 1.0954 1.0936 1.1013 1.1015 1.1014 1.1031 1.1028 1.1024 1.1028 1.0783 0.0041 0.0106 0.0117 0.0298 0.0426 0.0562 0.0639 0.1183 0.1138 0.0943 0.1009 0.3259 0.1278 0.1785 0.3426 0.3182 0.3828 0.3057 0.2460 0.2579 0.6748 0.2581 0.6465 1.1390 1.2738 1.8951 0.5127 0.5275 1.5038 0.8393 1.1368 0.7937 0.6958 1.1011 1.1565 1.0387 0.6992 0.7329 1.4367 1.5924 0.9997 2.2839 2.0110 1.3357 1.2297 0.8501 0.9438 1.1319 1.1049 1.2125 1.3509 1.8546 1.8429 1.7034 1.6776 1.4340 1.2272 1.2972 1.1671 1.2317 1.7524 1.4158 1.4852 1.8204 1.5742 1.4601 1.6107 1.4814 1.5378 1.6440 1.4755 1.5655 2.5750 1.3449 1.3543 1.3694 1.3611 1.3753 1.3813 1.3826 1.3873 1.4100 1.4113 13.3781 5.4978 5.5156 5.5224 5.5325 5.5419 5.5566 5.5988 5.6104 5.6052 5.6302 5.9360 5.9436 5.9427 5.9877 6.0088 6.0122 6.0618 6.0882 6.0876 6.1148 8.1438 1.1167 0.7996 0.1903 1.5843 1.0942 0.2325 0.1507 0.3540 4.9932 5.1765 0.3425 5.3044 0.1782 0.7790 1.7822 0.0383 5.3366 3.8453 1.2310 2.8014 12.9030 92.7854 3.2265 6.8778 13.3112 16.5946 0.4626 0.8142 7.1407 1.4587 2.2205 0.3136 34.5073 4.2237 18.7417 7.2801 7.8633 3.5502 9.6851 18.2292 8.9862 121.2448 4.8651 1.5615 1.8750 3.6957 1.5343 0.9358 0.0965 6.3053 1.6488 9.6780 6.0863 3.3182 9.0961 65.8510 29.3121 14.3509 1.4033 0.0343 13.3038 0.1310 4.2308 8.7574 10.4235 0.1798 25.0727 0.7075 2.2787 21.4120 0.1373 4.5053 148.2359 4.7442 3.5917 4.9697 17.3768 3.0034 8.5910 3.1297 40.8886 15.0423 7.6033 370.8065 43.5439 26.5345 33.1939 36.8477 5.5896 41.4110 57.1042 28.7033 11.7177 23.7229 72.7930 49.8495 60.5422 59.0883 9.8525 42.6442 1.8752 19.5137 68.9351 62.4993 26.4366 8 8 7 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 0.00 0.21 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.11 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