Gaussian 09 GINC-KIMIK2021 CBGUSER 000205686 EM64L-G09RevD.01 15-Nov-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 190.13719999999995 0 1 AuxInfo=1/0/N:14,12,13,8,9,11,10,6,7,5,15,4,3,2,1/E:(2,3)(4,5)/CRV:11.3,15.1/rA:36O1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s5;s6;s6;s7;s10;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22137.inp" -scrdir="/scratch/" chk=000205686.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 000205686 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 5 6 10 7 15 34 15 35 36 8 9 16 7 17 18 11 19 12 22 23 13 24 25 11 20 21 26 27 14 28 29 14 30 31 32 33 1.2214 1.5092 1.4982 1.503 1.4887 1.4121 1.0186 1.4196 1.0078 1.015 1.5466 1.5459 1.1193 1.5552 1.1123 1.1073 1.5454 1.121 1.5332 1.1082 1.107 1.533 1.1076 1.1084 1.5431 1.107 1.1116 1.1027 1.1033 1.5349 1.1063 1.1066 1.5349 1.1065 1.1065 1.1054 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 15 15 15 35 2 2 2 8 8 9 2 2 2 7 7 17 3 3 3 6 6 11 5 5 5 12 12 22 5 5 5 13 13 24 2 2 2 11 11 20 7 7 7 10 10 26 8 8 8 14 14 28 9 9 9 14 14 30 12 12 12 13 13 32 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 6 10 10 15 34 34 35 36 36 8 9 16 9 16 16 7 17 18 17 18 18 6 11 19 11 19 19 12 22 23 22 23 23 13 24 25 24 25 25 11 20 21 20 21 21 10 26 27 26 27 27 14 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 3 4 4 113.2174 112.9239 104.4125 118.1867 115.21 119.5172 120.2248 115.0626 113.2456 108.7461 109.2858 111.5516 109.3154 108.8986 109.0144 108.6003 106.7095 112.7128 109.8133 112.7088 106.0848 112.2257 109.6938 108.0181 105.0132 110.5231 111.3936 110.8472 109.3042 110.4072 110.2659 110.0272 105.8708 110.8638 110.475 109.3224 110.0482 110.2175 105.7914 108.8576 112.1404 106.3401 111.9304 110.6689 106.7517 105.8926 110.581 112.0619 111.3224 111.5572 105.5342 111.3365 109.6691 109.9996 109.8511 109.8272 106.0184 111.3149 110.0358 109.6479 109.852 109.8617 105.9894 111.1367 110.0722 109.6578 110.0681 109.649 106.1321 123.2964 121.0109 115.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 15 15 15 34 34 34 7 7 34 34 35 35 36 36 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 6 6 6 19 19 19 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 20 20 20 21 21 21 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 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 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 9 16 8 9 16 7 17 18 7 17 18 11 20 21 11 20 21 6 11 19 6 11 19 1 4 1 4 1 3 1 3 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 3 11 19 3 11 19 3 11 19 10 26 27 10 26 27 10 26 27 14 28 29 14 28 29 14 28 29 14 30 31 14 30 31 14 30 31 7 26 27 7 26 27 7 26 27 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33 -178.7776 -59.5147 61.1041 62.8324 -177.9046 -57.2859 -96.2616 145.416 29.3602 26.9575 -91.3649 152.5793 97.9114 -26.4944 -142.8254 -25.4979 -149.9038 93.7653 94.9347 -148.7396 -27.1495 -55.5362 60.7896 -177.6203 12.1325 -167.983 161.3065 -18.8089 153.8647 -26.0227 12.9065 -166.9809 177.1133 55.3702 -60.7005 57.8688 -63.8743 -179.945 -61.1373 177.1196 61.0489 -176.8157 60.9138 -55.1103 -57.9057 179.8238 63.7997 61.0285 -61.242 -177.2661 100.8656 -18.2449 -138.4871 -142.794 98.0955 -22.1467 -24.7587 -143.8692 95.8886 -118.5396 120.7465 3.3043 2.2542 -118.4597 124.098 121.9177 1.2039 -116.2384 -56.8556 -178.6436 65.1283 64.322 -57.466 -173.6941 -179.2632 58.9489 -57.2792 56.9167 -65.1091 178.6893 179.4355 57.4097 -58.7918 -64.2625 173.7117 57.5101 14.379 134.6104 -107.788 138.9087 -100.86 16.7417 -102.1465 18.0849 135.6865 54.8738 177.0782 -66.5206 176.556 -61.2396 55.1617 -67.21 54.9944 171.3956 -54.8881 -177.0948 66.5114 67.2441 -54.9626 -171.3564 -176.5364 61.2569 -55.1369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8128 LenP2D= 26897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.47D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00234 0.00347 0.00435 0.00499 0.00541 0.00591 0.00697 0.00927 0.01334 0.01544 0.01818 0.01895 0.02025 0.02266 0.03576 0.03644 0.03813 0.03882 0.04156 0.04465 0.04652 0.04751 0.04808 0.04874 0.04892 0.05040 0.05141 0.05260 0.05466 0.05671 0.05756 0.05962 0.06157 0.06565 0.06707 0.07003 0.07075 0.07954 0.07976 0.08102 0.08206 0.08265 0.08436 0.08474 0.08733 0.08997 0.09343 0.10396 0.12017 0.12116 0.13435 0.14161 0.15087 0.15642 0.15920 0.15990 0.16507 0.18405 0.20160 0.21835 0.22089 0.22599 0.24853 0.25176 0.25844 0.26512 0.27260 0.27718 0.27891 0.28500 0.28753 0.29251 0.29428 0.30488 0.31438 0.31677 0.32228 0.32340 0.32441 0.32527 0.32787 0.32816 0.32833 0.32891 0.32930 0.32960 0.32989 0.32993 0.33002 0.33097 0.33320 0.33448 0.33971 0.34401 0.38055 0.42022 0.43964 0.45115 0.45492 0.46576 0.83736 RFO step: Lambda=-9.15931755D-09. 1 2 0.00097166 0.00000080 0.00000060 0.00000014 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 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 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 2.40146 2.83681 2.81367 2.82473 2.78898 2.63171 1.93000 2.64483 1.92289 1.92085 2.93420 2.92521 2.12897 2.96132 2.09561 2.07491 2.95024 2.08430 2.92192 2.09361 2.09150 2.92734 2.08970 2.09570 2.97597 2.08273 2.09174 2.08496 2.08922 2.92122 2.09207 2.09877 2.92028 2.09905 2.09232 2.09266 2.09649 2.06944 1.98277 1.78229 2.10929 2.05874 2.10359 2.16317 2.03343 2.07982 1.90062 1.96803 1.94417 1.90721 1.87133 1.86976 1.86491 1.87921 1.97767 1.89062 1.97011 1.87788 1.97107 1.94368 1.85827 1.79351 1.92823 1.97182 1.95988 1.87310 1.92532 1.92214 1.91912 1.86122 1.94932 1.93334 1.89069 1.89756 1.91903 1.87240 1.86698 1.94246 1.89881 1.96287 1.91255 1.87950 1.83105 1.93838 1.93424 1.94239 1.95396 1.86542 1.93560 1.91654 1.91323 1.92853 1.90613 1.86233 1.95908 1.90574 1.90773 1.90222 1.92676 1.85953 1.92983 1.92942 1.90511 1.92436 1.90718 1.86668 2.14439 2.12689 2.01190 -2.86554 -0.74557 1.35738 1.32462 -2.83859 -0.73564 -1.47381 2.78155 0.70698 0.71970 -1.30811 2.90050 1.62313 -0.52731 -2.59545 -0.62616 -2.77660 1.43844 1.51958 -2.75601 -0.59954 -1.46002 0.54758 2.70405 0.03295 -3.11058 3.00839 -0.13514 3.02037 -0.11932 0.00493 -3.13475 -3.14020 1.02828 -0.99288 0.98634 -1.12837 3.13366 -1.03454 3.13394 1.11278 -3.07875 1.08643 -0.96273 -0.96251 -3.08051 1.15351 1.05937 -1.05863 -3.10780 1.56988 -0.52614 -2.63425 -2.69310 1.49407 -0.61405 -0.61551 -2.71153 1.46354 -1.98742 2.19535 0.12462 0.12742 -1.97298 2.23947 2.20535 0.10494 -1.96580 -0.99555 -3.13199 1.11056 1.09076 -1.04568 -3.08631 3.13683 1.00039 -1.04024 0.96950 -1.14186 3.11339 3.10810 0.99675 -1.03119 -1.12999 3.04184 1.01390 0.30367 2.40142 -1.79533 2.44142 -1.74402 0.34242 -1.75195 0.34580 2.43224 0.95614 3.09218 -1.14239 3.08559 -1.06155 0.98706 -1.15418 0.98186 3.03048 -0.95205 -3.09105 1.14524 1.16134 -0.97766 -3.02456 -3.08517 1.05901 -0.98788 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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-0.00001 -0.00001 0.00003 0.00007 0.00007 0.00008 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00001 -0.00013 -0.00013 -0.00017 -0.00004 -0.00003 -0.00007 -0.00005 -0.00005 -0.00009 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 0.00001 0.00004 0.00003 0.00009 -0.00010 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00002 0.00011 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00014 -0.00010 -0.00003 0.00005 -0.00006 -0.00005 0.00004 -0.00007 0.00000 -0.00004 -0.00003 -0.00003 0.00004 0.00002 0.00003 0.00011 -0.00005 0.00001 -0.00012 0.00004 -0.00001 0.00005 0.00013 -0.00013 -0.00002 -0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00008 -0.00012 0.00003 0.00003 -0.00001 0.00004 0.00005 -0.00010 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00018 -0.00018 -0.00017 0.00007 0.00007 0.00008 0.00008 0.00019 0.00023 -0.00017 -0.00006 -0.00003 -0.00041 -0.00049 -0.00045 -0.00014 -0.00022 -0.00018 0.00183 0.00192 0.00194 0.00227 0.00236 0.00238 0.00008 0.00023 -0.00037 -0.00022 -0.00007 -0.00022 0.00019 0.00004 -0.00014 -0.00016 -0.00012 -0.00011 -0.00013 -0.00009 -0.00018 -0.00020 -0.00016 0.00011 0.00011 0.00010 0.00007 0.00007 0.00006 0.00014 0.00013 0.00013 0.00058 0.00041 0.00042 0.00052 0.00036 0.00036 0.00046 0.00029 0.00030 -0.00061 -0.00073 -0.00069 -0.00049 -0.00061 -0.00058 -0.00055 -0.00067 -0.00063 0.00008 0.00008 0.00009 0.00006 0.00006 0.00007 0.00008 0.00008 0.00009 0.00000 0.00004 0.00002 0.00005 0.00009 0.00007 -0.00001 0.00002 0.00001 0.00042 0.00053 0.00053 0.00052 0.00064 0.00064 0.00056 0.00067 0.00067 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 2.40147 2.83684 2.81370 2.82482 2.78888 2.63171 1.93002 2.64482 1.92289 1.92084 2.93421 2.92520 2.12897 2.96136 2.09560 2.07493 2.95035 2.08430 2.92189 2.09360 2.09149 2.92737 2.08972 2.09570 2.97586 2.08273 2.09174 2.08495 2.08921 2.92124 2.09207 2.09876 2.92027 2.09904 2.09232 2.09266 2.09648 2.06930 1.98267 1.78226 2.10934 2.05868 2.10354 2.16321 2.03336 2.07982 1.90058 1.96801 1.94414 1.90725 1.87135 1.86979 1.86502 1.87916 1.97768 1.89050 1.97015 1.87787 1.97112 1.94381 1.85814 1.79349 1.92818 1.97185 1.95991 1.87305 1.92530 1.92216 1.91913 1.86122 1.94932 1.93340 1.89071 1.89754 1.91901 1.87236 1.86697 1.94254 1.89868 1.96291 1.91257 1.87950 1.83109 1.93843 1.93415 1.94245 1.95391 1.86541 1.93561 1.91653 1.91325 1.92853 1.90612 1.86232 1.95906 1.90576 1.90773 1.90219 1.92678 1.85954 1.92983 1.92941 1.90511 1.92437 1.90717 1.86668 2.14444 2.12689 2.01185 -2.86573 -0.74574 1.35721 1.32469 -2.83851 -0.73556 -1.47373 2.78174 0.70721 0.71954 -1.30817 2.90047 1.62272 -0.52780 -2.59591 -0.62630 -2.77682 1.43826 1.52140 -2.75409 -0.59760 -1.45775 0.54994 2.70643 0.03303 -3.11034 3.00802 -0.13536 3.02029 -0.11954 0.00511 -3.13472 -3.14034 1.02812 -0.99300 0.98623 -1.12850 3.13357 -1.03472 3.13374 1.11262 -3.07864 1.08654 -0.96263 -0.96244 -3.08045 1.15357 1.05951 -1.05850 -3.10767 1.57046 -0.52572 -2.63383 -2.69258 1.49442 -0.61369 -0.61505 -2.71124 1.46384 -1.98803 2.19463 0.12393 0.12693 -1.97360 2.23889 2.20480 0.10427 -1.96643 -0.99548 -3.13191 1.11065 1.09081 -1.04562 -3.08624 3.13690 1.00047 -1.04016 0.96950 -1.14182 3.11342 3.10816 0.99683 -1.03111 -1.13000 3.04186 1.01391 0.30409 2.40195 -1.79480 2.44194 -1.74338 0.34305 -1.75139 0.34647 2.43291 0.95615 3.09220 -1.14237 3.08560 -1.06154 0.98708 -1.15420 0.98186 3.03047 -0.95209 -3.09109 1.14520 1.16128 -0.97772 -3.02462 -3.08522 1.05897 -0.98793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.006591 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360617e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 5 6 10 7 15 34 15 35 36 8 9 16 7 17 18 11 19 12 22 23 13 24 25 11 20 21 26 27 14 28 29 14 30 31 32 33 1.2708 1.5012 1.4889 1.4948 1.4759 1.3926 1.0213 1.3996 1.0176 1.0165 1.5527 1.548 1.1266 1.5671 1.1089 1.098 1.5612 1.103 1.5462 1.1079 1.1068 1.5491 1.1058 1.109 1.5748 1.1021 1.1069 1.1033 1.1056 1.5458 1.1071 1.1106 1.5453 1.1108 1.1072 1.1074 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 15 15 15 35 2 2 2 8 8 9 2 2 2 7 7 17 3 3 3 6 6 11 5 5 5 12 12 22 5 5 5 13 13 24 2 2 2 11 11 20 7 7 7 10 10 26 8 8 8 14 14 28 9 9 9 14 14 30 12 12 12 13 13 32 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 6 10 10 15 34 34 35 36 36 8 9 16 9 16 16 7 17 18 17 18 18 6 11 19 11 19 19 12 22 23 22 23 23 13 24 25 24 25 25 11 20 21 20 21 21 10 26 27 26 27 27 14 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 3 4 4 118.5703 113.6045 102.1177 120.8534 117.9571 120.5269 123.9403 116.5069 119.165 108.8974 112.7601 111.3926 109.2749 107.2193 107.1293 106.8517 107.6708 113.3123 108.3248 112.8789 107.5946 112.9338 111.3646 106.4709 102.7604 110.4793 112.9772 112.2927 107.3207 110.3127 110.1304 109.9573 106.6402 111.6877 110.7725 108.3283 108.7222 109.9526 107.2804 106.9703 111.2948 108.7937 112.4643 109.5809 107.6876 104.9114 111.0611 110.8239 111.2907 111.9535 106.8805 110.9015 109.8099 109.62 110.4967 109.2133 106.7035 112.2469 109.191 109.3049 108.9892 110.3951 106.5433 110.5712 110.5474 109.1545 110.2577 109.2733 106.9529 122.8645 121.8619 115.2734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 15 15 15 34 34 34 7 7 34 34 35 35 36 36 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 6 6 6 19 19 19 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 20 20 20 21 21 21 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 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 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 9 16 8 9 16 7 17 18 7 17 18 11 20 21 11 20 21 6 11 19 6 11 19 1 4 1 4 1 3 1 3 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 3 11 19 3 11 19 3 11 19 10 26 27 10 26 27 10 26 27 14 28 29 14 28 29 14 28 29 14 30 31 14 30 31 14 30 31 7 26 27 7 26 27 7 26 27 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 -164.1836 -42.7178 77.7721 75.8951 -162.6391 -42.1491 -84.4433 159.3713 40.5072 41.236 -74.9494 166.1865 92.9987 -30.2125 -148.7086 -35.8761 -159.0873 82.4166 87.0654 -157.9077 -34.3509 -83.6531 31.3738 154.9306 1.8878 -178.223 172.368 -7.7427 173.0542 -6.8363 0.2823 -179.6082 -179.9203 58.916 -56.8879 56.5129 -64.6508 179.5453 -59.275 179.5613 63.7574 -176.3994 62.248 -55.1605 -55.1479 -176.5004 66.091 60.6975 -60.6551 -178.0636 89.9476 -30.1455 -150.9315 -154.3032 85.6036 -35.1823 -35.266 -155.3591 83.8549 -113.871 125.7845 7.14 7.3009 -113.0436 128.3119 126.357 6.0126 -112.6319 -57.041 -179.45 63.6305 62.4958 -59.9132 -176.8326 179.727 57.318 -59.6015 55.5482 -65.4238 178.3843 178.0813 57.1093 -59.0827 -64.7437 174.2843 58.0924 17.3992 137.5913 -102.8648 139.8829 -99.925 19.6189 -100.3791 19.813 139.3569 54.7826 177.1688 -65.4544 176.7914 -60.8224 56.5545 -66.1296 56.2567 173.6335 -54.5485 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:14,12,13,8,9,11,10,6,7,5,15,4,3,2,1/E:(2,3)(4,5)/CRV:11.3,15.1/rA:36O1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s5;s6;s6;s7;s10;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.012002 0.000000 2.319352 3.375313 0.000000 2.300788 5.502216 2.397410 0.000000 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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1.488932 2.536986 4.529918 2.570662 0.000000 2.846399 2.454671 1.475865 3.736176 3.268969 1.567065 0.000000 6.754057 2.484810 4.910780 6.559697 1.552713 3.865442 4.650720 0.000000 4.971415 2.539230 3.703644 4.756565 1.547957 2.985402 3.873808 2.528617 0.000000 5.284778 1.494783 3.488307 5.796148 2.506978 2.320712 2.486504 3.134802 3.863700 0.000000 4.317756 2.467503 2.508846 4.834228 3.302803 2.444131 1.561199 4.326130 4.431593 1.574814 0.000000 7.565767 3.875642 5.693612 6.932901 2.573544 5.120345 5.773585 1.546211 2.983075 4.522675 5.511886 0.000000 6.025406 3.906638 4.694918 5.259286 2.562830 4.488061 5.170331 2.956588 1.549081 5.059071 5.601994 2.540960 0.000000 7.407727 4.393780 5.871704 6.694937 3.018354 5.347866 6.140164 2.546738 2.569117 5.401332 6.257655 1.545845 1.545343 0.000000 1.270799 4.339905 1.392642 1.399586 4.472164 3.343570 2.495150 6.012881 4.329092 4.782275 3.791510 6.683219 5.219859 6.590031 0.000000 5.060451 2.180947 2.972277 4.553231 1.126602 3.019187 3.162008 2.171597 2.166258 2.673830 3.042992 2.783187 2.779851 3.352773 4.115058 0.000000 3.973557 2.109287 3.426151 5.396319 3.454161 1.108948 2.185908 4.527769 3.888373 2.650876 2.879408 5.908154 5.428497 6.178967 4.103601 4.015785 0.000000 3.172396 2.171741 2.688027 4.175836 2.776725 1.097994 2.235887 4.143194 2.572747 3.319650 3.407609 5.206513 4.058297 5.108635 3.104417 3.293210 1.780865 0.000000 2.493433 3.370216 2.077926 3.951222 4.325595 2.209449 1.102965 5.695807 4.806112 3.305257 2.235677 6.858027 6.141158 7.173453 2.593078 4.261885 2.386466 2.744238 0.000000 6.139901 2.155383 4.111417 6.318888 2.595394 3.292423 3.378204 2.762611 4.123725 1.102134 2.240793 4.014710 5.055187 5.144449 5.474366 2.582292 3.716616 4.190231 4.268226 0.000000 5.826188 2.127367 4.318380 6.657360 3.386516 2.738121 3.072668 3.801490 4.652153 1.106902 2.207638 5.287543 5.931654 6.182064 5.523052 3.733679 2.602130 3.784051 3.621799 1.783603 0.000000 7.113657 2.682468 5.515756 7.184847 2.159312 3.995494 5.078094 1.107889 2.767563 3.526740 4.878377 2.190273 3.337987 2.815226 6.533428 3.076325 4.455557 4.193839 6.037935 3.340132 3.932935 0.000000 7.187721 2.712078 5.188845 7.044993 2.197499 4.187172 4.775894 1.106775 3.498259 2.799957 4.088403 2.187219 3.974895 3.507184 6.430241 2.530303 4.741756 4.709907 5.798379 2.107855 3.374227 1.776128 0.000000 3.971678 2.829723 3.004533 3.786793 2.198454 2.716606 3.400780 3.501166 1.105824 4.101541 4.296434 3.982511 2.173059 3.511767 3.369720 2.509765 3.683980 2.054455 4.214781 4.551220 4.907816 3.787559 4.360091 0.000000 5.414986 2.738112 4.455540 5.557767 2.169264 3.135686 4.363067 2.794682 1.108999 4.198907 4.972236 3.395918 2.191344 2.858880 4.997388 3.082073 3.789366 2.621706 5.187862 4.550901 4.771680 2.573047 3.797986 1.783619 0.000000 4.745253 3.329805 3.291039 5.529108 4.341535 3.152058 2.211932 5.257912 5.475966 2.226908 1.103313 6.506435 6.692021 7.315077 4.415926 4.130899 3.248211 4.162992 2.390697 2.863318 2.373330 5.731194 4.894622 5.312275 5.931855 0.000000 4.625581 3.102599 2.519495 4.624352 3.486326 3.263968 2.210610 4.446832 4.643652 2.236989 1.105565 5.395992 5.569472 6.209619 3.846123 2.872020 3.889726 4.081642 2.931505 2.434314 3.054055 5.203872 4.155908 4.515804 5.375598 1.774251 0.000000 8.630360 4.666943 6.736747 8.034938 3.527544 6.007334 6.716258 2.185549 3.987780 5.187165 6.317034 1.107076 3.506779 2.194024 7.766372 3.791503 6.696012 6.149773 7.792995 4.553564 5.822808 2.526456 2.506605 5.031109 4.222457 7.244597 6.212766 0.000000 7.510518 4.208103 5.480921 6.606423 2.848519 5.388059 5.745198 2.185745 3.396872 4.628358 5.380690 1.110620 2.826447 2.180160 6.497950 2.595640 6.273875 5.535061 6.847715 4.010571 5.518954 3.105072 2.520120 4.215771 4.078594 6.382183 5.044886 1.779292 0.000000 5.881548 4.245485 4.388510 4.728088 2.845303 4.769940 5.117450 3.383529 2.182817 5.184417 5.485535 2.826596 1.110769 2.176917 4.906481 2.599397 5.810673 4.424263 6.102974 5.101718 6.173474 4.038146 4.232282 2.480562 3.101551 6.588249 5.246418 3.839584 2.658686 0.000000 6.212967 4.711481 5.254220 5.439439 3.514502 5.067336 5.813733 3.957859 2.181653 5.977135 6.452411 3.506180 1.107210 2.192385 5.519409 3.787976 5.959815 4.425481 6.690748 6.076353 6.804576 4.154342 5.017113 2.493470 2.507489 7.529794 6.470939 4.356477 3.840375 1.777667 0.000000 8.176578 5.446639 6.643279 7.211221 4.018559 6.373890 7.062647 3.512070 3.526573 6.383575 7.163839 2.194904 2.190763 1.107389 7.291903 4.163119 7.245134 6.097609 8.102887 6.043257 7.204837 3.836465 4.355693 4.344024 3.870269 8.234423 6.999223 2.548449 2.501404 2.491515 2.541217 0.000000 7.807984 4.591611 6.455742 7.357835 3.436330 5.528486 6.552634 2.825951 2.855300 5.720728 6.733779 2.178501 2.179601 1.109414 7.132801 4.053105 6.217294 5.229096 7.534245 5.549575 6.351440 2.641871 3.822636 3.849457 2.698525 7.748913 6.845771 2.500853 3.091932 3.090481 2.501043 1.781451 0.000000 3.246551 3.282900 1.021311 2.542443 3.070559 3.031427 2.152799 4.457936 3.470902 3.475233 2.656243 5.048867 4.207816 5.304921 2.104150 2.339443 4.035673 3.211598 2.966848 3.834118 4.463800 5.221634 4.713928 2.943422 4.396606 3.580658 2.305062 6.092593 4.688813 3.728285 4.876704 5.989726 6.021468 0.000000 3.263180 5.432999 2.598612 1.017551 4.988836 4.907414 4.072403 6.355881 4.758871 5.830132 4.905899 6.559541 5.030259 6.386823 2.141153 4.276743 5.870414 4.650494 4.473246 6.182954 6.787348 7.100616 6.800369 3.928316 5.692216 5.669669 4.483326 7.643549 6.093253 4.316539 5.296025 6.799273 7.169396 2.371432 0.000000 2.529766 6.172531 3.270492 1.016468 5.973528 5.272216 4.548271 7.453518 5.480377 6.722324 5.746814 7.790335 5.928601 7.419072 2.064439 5.508094 6.058483 4.797049 4.600788 7.294967 7.536649 8.022090 7.993476 4.447459 6.197906 6.377921 5.590748 8.896327 7.495176 5.432738 5.946981 7.889603 8.036216 3.551788 1.754055 0.000000 0.8508927 0.3803842 0.2971972 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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8212 LenP2D= 27210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.47D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -669.984864634873 -669.976345313114 0.008519321759 -670.252607745296 -0.276262432182 -670.208277242080 0.044330503216 -670.338041802691 -0.129764560611 -670.359279140266 -0.021237337574 -670.359594544036 -0.000315403770 -670.359671310137 -0.000076766101 -670.359677278613 -0.000005968476 -670.359746831304 -0.000069552691 -670.359747056719 -0.000000225415 -670.359747192111 -0.000000135392 -670.359747259875 -0.000000067764 -670.359747283003 -0.000000023128 -670.359747283818 -0.000000000815 -670.359747283885 -0.000000000068 -670.359747283865 0.000000000021 -670.359747284 17 6.672738412890e+02 -3.694692649478e+03 1.290342723458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42648076e-01 3.35607440e-01 1.40030930e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040537908 -0.006257451 -0.049634213 0.000191231 -0.003793635 0.017383611 0.010349181 -0.009175666 -0.008908843 -0.000217331 0.007818483 -0.004013666 -0.002224323 0.002958210 -0.017883351 -0.000867320 0.000989379 -0.017687800 0.010531344 -0.001014481 0.005702552 0.001546569 0.002234271 0.002474581 0.003703528 -0.001430164 0.001181368 -0.007880473 0.005926823 -0.014841312 0.003323043 0.009119529 -0.000261735 -0.007135283 0.004386926 0.002537410 -0.001717142 -0.008381756 0.000044730 -0.005184425 -0.002929542 0.003594662 -0.036661688 0.004315136 0.047864211 -0.000592283 -0.000553273 0.004126909 0.002904323 0.000491530 0.002477193 0.001726102 0.006103264 -0.000508697 -0.008166109 -0.003844874 0.010454374 0.002332604 -0.003028223 -0.003352554 0.001750953 0.001399122 0.002894846 0.002162841 -0.002510710 -0.000644440 -0.001915510 -0.001367507 0.001608424 -0.002887815 -0.001037677 0.002313338 -0.000452684 0.003166374 0.000424617 -0.000032686 0.000894117 -0.001160735 0.001201887 -0.003810509 0.001403784 -0.000833709 0.000704212 0.000183265 0.001745400 -0.000750300 0.001634667 0.000988120 0.001165852 0.002057158 0.000006473 -0.000933024 -0.000143745 -0.000862530 -0.000610293 0.001336474 0.000463286 0.000538074 -0.001847606 -0.001606940 -0.000403411 0.004690569 -0.009878267 0.004354130 0.009751713 0.003651726 -0.004732938 -0.005251758 0.049634213 0.009900774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.372287503204 -670.372339558445 -0.000052055241 -670.372514920753 -0.000175362308 -670.372515280739 -0.000000359986 -670.372515500308 -0.000000219569 -670.372515570441 -0.000000070133 -670.372515610772 -0.000000040331 -670.372515612168 -0.000000001396 -670.372515612308 -0.000000000141 -670.372515612305 0.000000000003 -670.372515612 10 6.669555847271e+02 -3.715770309594e+03 1.301110490593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 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 -18.713502 -14.013176 -14.010454 -13.981603 -10.016620 -9.931864 -9.925031 -9.915441 -9.906365 -9.897999 -9.891087 -9.888758 -9.887620 -9.887408 -9.883498 -0.942596 -0.851000 -0.830490 -0.805432 -0.746169 -0.693030 -0.666599 -0.649031 -0.645386 -0.570766 -0.549733 -0.542311 -0.526040 -0.507733 -0.499749 -0.488126 -0.467096 -0.446209 -0.423780 -0.415653 -0.396843 -0.392936 -0.385638 -0.378080 -0.368044 -0.359748 -0.341761 -0.337105 -0.328310 -0.316095 -0.314420 -0.309514 -0.302899 -0.298908 -0.296551 -0.291594 -0.274163 -0.263356 -0.253940 -0.216750 -0.209183 -0.198050 -0.155913 0.017152 0.033651 0.063978 0.084435 0.089212 0.099041 0.104931 0.105848 0.108241 0.111146 0.116128 0.121451 0.125585 0.130972 0.135017 0.144527 0.151030 0.158971 0.163259 0.172024 0.174795 0.185888 0.187293 0.192486 0.198847 0.203806 0.208507 0.213700 0.218944 0.225538 0.235294 0.240810 0.251570 0.252673 0.266794 0.268926 0.276879 0.286507 0.296442 0.297398 0.309173 0.325266 0.329702 0.332959 0.343383 0.345066 0.352297 0.359551 0.373615 0.377718 0.382563 0.394271 0.402345 0.414288 0.421449 0.432819 0.440220 0.444280 0.454593 0.465434 0.470376 0.477704 0.490427 0.499833 0.510232 0.514250 0.527084 0.536974 0.550086 0.571629 0.599707 0.634362 0.685002 0.699693 0.701760 0.722071 0.729759 0.782872 0.797911 0.818646 0.823014 0.861126 0.873574 0.889844 0.902955 0.915327 0.935177 0.941774 0.953647 0.972910 0.983017 0.996320 1.016647 1.028605 1.056342 1.070759 1.080076 1.087666 1.107204 1.112048 1.115317 1.129829 1.146945 1.163715 1.185012 1.189100 1.201216 1.218567 1.252686 1.266626 1.310884 1.353783 1.369203 1.418364 1.443267 1.479608 1.568760 1.645567 1.704363 22.374695 22.458572 22.517926 22.595427 22.608560 22.612842 22.646286 22.667548 22.681158 22.690421 22.705031 31.453676 31.491524 31.586923 41.565524 29.118253 22.045944 22.046710 22.048711 15.961138 15.959731 15.960032 15.957790 15.956654 15.957229 15.958332 15.958439 15.958390 15.957077 15.956979 2.338022 1.796862 2.061830 1.970352 1.329174 1.518211 1.387023 1.508027 1.519343 1.559917 1.423390 1.542065 1.432140 1.436646 1.477552 1.118774 1.387420 1.125787 1.088499 1.177207 1.082198 1.224642 1.018673 1.049650 1.277724 1.249833 1.440318 2.134722 1.213370 1.372939 1.343568 1.368204 1.239613 1.244522 1.224449 1.185381 1.122509 1.355980 1.364497 1.868560 2.006620 2.313808 1.776365 2.204780 1.284453 1.254085 1.247892 1.197133 1.395459 1.054060 1.289395 1.218429 1.116870 1.151728 1.272472 1.362548 1.254974 1.171752 1.068855 1.374907 1.348929 1.444332 1.333859 1.390034 1.497842 1.316197 1.693366 1.410159 1.398481 1.372290 1.280066 1.584422 1.408231 1.191595 1.401727 1.352065 1.364016 1.605540 1.339228 1.524638 1.466366 1.347427 1.468741 1.579319 1.711851 1.566538 1.696437 1.521635 1.790632 1.825790 1.557790 1.884931 1.836406 1.748397 2.136387 2.450723 1.958090 2.040191 1.926912 2.322948 2.077922 2.642453 2.404000 2.427160 2.360417 2.414703 2.404389 2.729950 2.474082 2.259729 1.956330 1.994653 1.961830 2.066013 2.119802 1.905080 1.696779 2.163181 2.035243 2.097817 2.630024 2.392382 2.817584 2.781211 2.962420 2.607646 2.595221 2.816931 2.962727 2.983132 2.873485 3.096035 3.093089 2.893164 2.951972 2.954685 3.043067 2.781677 2.909082 2.764163 2.741148 2.721279 2.742789 2.633497 2.664169 2.829185 2.778213 2.720206 2.848532 2.736258 2.727512 2.752493 2.704463 2.893663 2.701756 3.295088 3.147971 3.361258 2.966818 3.218298 4.249730 4.941440 57.396596 57.417333 57.417716 57.405180 57.411336 57.412399 57.394720 57.361977 57.383027 57.382298 57.389223 80.073361 80.075596 80.069869 105.846598 6.669555847271D+02 PT4256.100S 2017-11-15T17:31:26.000+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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.265320 -0.121155 -0.401219 -0.629293 0.045595 -0.439225 -0.100191 -0.431058 -0.429024 -0.389510 -0.529029 -0.407652 -0.408970 -0.391869 0.228250 0.150366 0.226292 0.222623 0.285838 0.201510 0.223460 0.216721 0.186551 0.191686 0.216321 0.238734 0.236572 0.201173 0.191085 0.190211 0.202642 0.199018 0.196226 0.281131 0.287984 0.323528 0.00000 -9.93186 -9.92503 -9.91544 -9.90636 -9.89800 -9.89109 -9.88876 -9.88762 -9.88741 -9.88350 -0.94260 -0.85100 -0.83049 -0.80543 -0.74617 -0.69303 -0.66660 -0.64903 -0.64539 -0.57077 -0.54973 -0.54231 -0.52604 -0.50773 -0.49975 -0.48813 -0.46710 -0.44621 -0.42378 -0.41565 -0.39684 -0.39294 -0.38564 -0.37808 -0.36804 -0.35975 -0.34176 -0.33711 -0.32831 -0.31609 -0.31442 -0.30951 -0.30290 -0.29891 -0.29655 -0.29159 -0.27416 -0.26336 -0.25394 -0.21675 -0.20918 -0.19805 -0.15591 0.01715 0.03365 0.06398 0.08444 0.08921 0.09904 0.10493 0.10585 0.10824 0.11115 0.11613 0.12145 0.12559 0.13097 0.13502 0.14453 0.15103 0.15897 0.16326 0.17202 0.17480 0.18589 0.18729 0.19249 0.19885 0.20381 0.20851 0.21370 0.21894 0.22554 0.23529 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85924 0.97038 0.85183 1.09585 1.18869 1.10110 0.36477 0.42582 0.31840 1.15945 0.83077 0.83218 0.78262 1.02088 0.88499 1.08747 0.19539 0.04305 0.25727 1.15914 0.83122 0.82243 0.69777 1.08045 1.05032 0.98838 0.31400 0.25406 0.20867 1.15909 0.83138 0.81936 0.72098 1.12926 1.05485 0.96594 0.44139 0.34007 0.19260 1.17443 0.81406 0.73264 0.54375 0.85755 0.87536 0.83130 0.05333 0.01573 0.04771 1.17435 0.81409 0.73237 0.65777 0.78755 0.93409 0.90762 0.08728 0.22407 0.14882 1.17441 0.81413 0.73638 0.54545 0.94879 0.82991 0.79824 0.15975 0.01747 0.02856 1.17431 0.81415 0.72431 0.62550 0.85582 0.90474 0.89494 0.09057 0.18689 0.15481 1.17428 0.81418 0.72169 0.64102 0.90911 0.85903 0.89552 0.16960 0.09894 0.16384 1.17436 0.81413 0.73406 0.63192 0.87473 0.81674 0.93084 0.11319 0.09869 0.22489 1.17432 0.81418 0.72400 0.63586 0.86547 0.87539 0.91311 0.11782 0.14968 0.25735 1.17430 0.81426 0.72229 0.62630 0.90330 0.86444 0.88591 0.16838 0.08167 0.15631 1.17430 0.81423 0.72200 0.63104 0.86146 0.90689 0.88307 0.07946 0.17546 0.15839 1.17430 0.81428 0.72370 0.62168 0.87351 0.86256 0.91719 0.12123 0.08092 0.19454 1.17452 0.81451 0.79455 0.12289 0.81465 0.82476 0.84661 0.13581 0.14940 0.05639 0.51609 0.34662 0.51499 0.27288 0.51635 0.22496 0.51303 0.22470 0.51787 0.27339 0.51682 0.25565 0.51077 0.27872 0.51709 0.29063 0.51631 0.27291 0.51089 0.27833 0.51409 0.24840 0.51453 0.26527 0.51487 0.28495 0.51348 0.30130 0.51381 0.30453 0.51477 0.28308 0.51527 0.28818 0.51313 0.29307 0.49883 0.21870 0.49492 0.20731 0.48834 0.17378 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.308575 -0.094074 -0.406425 -0.654924 0.054145 -0.467997 -0.053098 -0.426028 -0.447211 -0.413558 -0.527181 -0.397161 -0.406297 -0.383913 0.265909 0.137283 0.212123 0.258697 0.262277 0.208743 0.227529 0.210505 0.192277 0.210782 0.210780 0.237504 0.220201 0.200183 0.185227 0.181664 0.202145 0.196546 0.193796 0.282473 0.297774 0.337879 0.00000 -8.34030084e-01 4.97524660e-01 1.55655525e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1199 1.2646 3.9564 4.6633 -105.4617 -89.0760 -86.5603 4.6153 7.1226 -5.8514 -11.7623 4.6233 7.1390 4.6153 7.1226 -5.8514 -15.1101 -2.8622 10.7210 20.6199 8.8989 24.5227 36.9073 -10.7930 4.7913 -26.7304 -3504.6670 -1137.6100 -616.3868 82.8100 195.5135 14.0258 173.6313 126.7014 181.6675 -721.5541 -629.7790 -282.9111 -7.8230 74.3459 -6.0696 0 -670.3725156 6.0E-9 9.314E-6 -8.745014,3.4373331,5.3076809,3.4313726,5.2954492,-4.3504056 C01 [X(C11H21N3O1)] -0.8340301 0.4975247 1.5565553 @ 0.000005095 -0.000004012 -0.000007301 -0.000006835 -0.000010645 -0.000030445 0.000014053 0.000007043 -0.000014783 -0.000004853 0.000014346 0.000010574 -0.000002007 -0.000010077 0.000010402 -0.000004573 -0.000017486 0.000018600 0.000018540 -0.000016828 0.000013318 -0.000008148 0.000000654 -0.000002570 0.000012926 0.000010855 -0.000006205 0.000005813 0.000016450 0.000019172 -0.000021685 0.000015176 -0.000021808 0.000003573 0.000008935 -0.000009916 -0.000001181 -0.000005054 0.000007688 -0.000000782 -0.000004234 0.000003346 -0.000000466 0.000019043 0.000019389 0.000004735 0.000004328 -0.000007277 0.000006951 -0.000006063 0.000005981 0.000002634 -0.000011561 -0.000000229 -0.000000430 -0.000005469 -0.000004704 -0.000003371 0.000002048 -0.000010361 -0.000003528 -0.000012414 -0.000010614 0.000004110 -0.000007407 -0.000004792 0.000000379 -0.000003671 -0.000009982 0.000002065 -0.000006879 0.000007467 0.000002746 -0.000009021 0.000004659 -0.000003449 -0.000002928 -0.000006351 -0.000003230 0.000002413 -0.000003999 -0.000000368 -0.000000913 -0.000007178 -0.000003946 0.000003169 -0.000004164 -0.000002685 0.000005853 0.000004023 0.000004223 0.000002559 0.000008454 -0.000000364 0.000002971 0.000001225 0.000003386 -0.000004240 0.000002860 -0.000016364 -0.000000140 0.000006292 -0.000002805 0.000010217 0.000009515 -0.000000157 0.000012980 0.000009714 190.13719999999995 AuxInfo=1/0/N:14,12,13,8,9,11,10,6,7,5,15,4,3,2,1/E:(2,3)(4,5)/CRV:11.3,15.1/rA:36O1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s5;s6;s6;s7;s10;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000205686 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:14,12,13,8,9,11,10,6,7,5,15,4,3,2,1/E:(2,3)(4,5)/CRV:11.3,15.1/rA:36O1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s5;s6;s6;s7;s10;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23098.inp" -scrdir="/scratch/" chk=000205686-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 000205686 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000608 0.000106 0.108368 0.028678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.210096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.3317561249 192 444 192 58 58 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 36 36 36 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 0 190.13719999999995 AuxInfo=1/0/N:14,12,13,8,9,11,10,6,7,5,15,4,3,2,1/E:(2,3)(4,5)/CRV:11.3,15.1/rA:36O1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s5;s6;s6;s7;s10;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.795682 0.000000 2.339900 3.240206 0.000000 2.334849 5.312501 2.358517 0.000000 5.206329 1.501175 3.419017 5.086971 0.000000 3.507436 1.488932 2.536985 4.529918 2.570662 0.000000 2.846399 2.454671 1.475864 3.736175 3.268969 1.567065 0.000000 6.754058 2.484810 4.910780 6.559696 1.552713 3.865442 4.650721 0.000000 4.971414 2.539230 3.703643 4.756564 1.547956 2.985401 3.873807 2.528617 0.000000 5.284779 1.494783 3.488307 5.796147 2.506979 2.320713 2.486504 3.134802 3.863700 0.000000 4.317756 2.467503 2.508845 4.834227 3.302803 2.444130 1.561199 4.326131 4.431592 1.574814 0.000000 7.565767 3.875642 5.693612 6.932901 2.573544 5.120344 5.773585 1.546210 2.983075 4.522674 5.511886 0.000000 6.025406 3.906637 4.694918 5.259286 2.562830 4.488060 5.170331 2.956587 1.549080 5.059070 5.601994 2.540960 0.000000 7.407727 4.393780 5.871704 6.694936 3.018354 5.347865 6.140164 2.546738 2.569117 5.401332 6.257656 1.545846 1.545343 0.000000 1.270800 4.339904 1.392642 1.399586 4.472164 3.343570 2.495150 6.012881 4.329091 4.782276 3.791509 6.683219 5.219858 6.590030 0.000000 5.060451 2.180947 2.972276 4.553231 1.126602 3.019187 3.162009 2.171598 2.166258 2.673830 3.042992 2.783187 2.779850 3.352773 4.115058 0.000000 3.973557 2.109287 3.426151 5.396319 3.454161 1.108948 2.185908 4.527769 3.888372 2.650876 2.879408 5.908153 5.428496 6.178966 4.103601 4.015785 0.000000 3.172396 2.171741 2.688026 4.175836 2.776726 1.097994 2.235887 4.143194 2.572748 3.319650 3.407609 5.206513 4.058297 5.108635 3.104417 3.293211 1.780864 0.000000 2.493433 3.370216 2.077925 3.951221 4.325594 2.209449 1.102964 5.695807 4.806112 3.305257 2.235676 6.858027 6.141157 7.173452 2.593078 4.261885 2.386466 2.744238 0.000000 6.139901 2.155383 4.111417 6.318887 2.595394 3.292423 3.378204 2.762612 4.123724 1.102134 2.240794 4.014710 5.055186 5.144449 5.474365 2.582292 3.716616 4.190232 4.268226 0.000000 5.826188 2.127367 4.318379 6.657359 3.386517 2.738121 3.072668 3.801491 4.652153 1.106901 2.207639 5.287543 5.931653 6.182064 5.523051 3.733679 2.602130 3.784051 3.621798 1.783603 0.000000 7.113657 2.682468 5.515755 7.184846 2.159313 3.995494 5.078094 1.107889 2.767563 3.526740 4.878378 2.190272 3.337986 2.815226 6.533428 3.076325 4.455557 4.193839 6.037935 3.340132 3.932936 0.000000 7.187721 2.712078 5.188845 7.044993 2.197500 4.187172 4.775895 1.106776 3.498258 2.799958 4.088404 2.187218 3.974894 3.507184 6.430241 2.530303 4.741756 4.709908 5.798380 2.107855 3.374228 1.776128 0.000000 3.971678 2.829724 3.004533 3.786792 2.198454 2.716607 3.400780 3.501167 1.105824 4.101541 4.296434 3.982511 2.173058 3.511767 3.369719 2.509765 3.683979 2.054455 4.214781 4.551221 4.907817 3.787560 4.360092 0.000000 5.414986 2.738112 4.455539 5.557766 2.169264 3.135686 4.363067 2.794682 1.108999 4.198908 4.972236 3.395918 2.191344 2.858880 4.997387 3.082073 3.789365 2.621706 5.187862 4.550901 4.771680 2.573048 3.797986 1.783619 0.000000 4.745254 3.329805 3.291039 5.529108 4.341536 3.152059 2.211933 5.257913 5.475966 2.226908 1.103314 6.506436 6.692021 7.315078 4.415926 4.130899 3.248212 4.162992 2.390697 2.863319 2.373330 5.731194 4.894623 5.312275 5.931856 0.000000 4.625581 3.102599 2.519495 4.624351 3.486326 3.263967 2.210610 4.446833 4.643651 2.236989 1.105565 5.395992 5.569472 6.209620 3.846123 2.872019 3.889725 4.081642 2.931504 2.434314 3.054054 5.203872 4.155908 4.515804 5.375598 1.774252 0.000000 8.630361 4.666944 6.736747 8.034938 3.527544 6.007334 6.716259 2.185550 3.987780 5.187166 6.317035 1.107076 3.506779 2.194024 7.766372 3.791503 6.696012 6.149773 7.792996 4.553564 5.822808 2.526456 2.506605 5.031110 4.222457 7.244598 6.212767 0.000000 7.510519 4.208103 5.480921 6.606423 2.848519 5.388059 5.745198 2.185746 3.396873 4.628359 5.380690 1.110621 2.826447 2.180160 6.497950 2.595640 6.273875 5.535061 6.847715 4.010571 5.518954 3.105073 2.520119 4.215772 4.078595 6.382183 5.044887 1.779293 0.000000 5.881548 4.245485 4.388509 4.728087 2.845302 4.769939 5.117450 3.383529 2.182817 5.184417 5.485534 2.826597 1.110770 2.176918 4.906481 2.599397 5.810672 4.424264 6.102973 5.101718 6.173474 4.038147 4.232281 2.480562 3.101552 6.588249 5.246417 3.839584 2.658687 0.000000 6.212967 4.711481 5.254219 5.439438 3.514502 5.067336 5.813733 3.957859 2.181654 5.977136 6.452411 3.506181 1.107210 2.192385 5.519409 3.787976 5.959815 4.425482 6.690748 6.076352 6.804576 4.154342 5.017113 2.493470 2.507489 7.529795 6.470939 4.356477 3.840376 1.777668 0.000000 8.176577 5.446639 6.643279 7.211220 4.018559 6.373890 7.062647 3.512069 3.526573 6.383576 7.163839 2.194905 2.190763 1.107389 7.291903 4.163119 7.245133 6.097609 8.102887 6.043257 7.204837 3.836465 4.355693 4.344024 3.870270 8.234424 6.999222 2.548449 2.501404 2.491515 2.541216 0.000000 7.807984 4.591611 6.455742 7.357834 3.436330 5.528486 6.552634 2.825951 2.855301 5.720728 6.733779 2.178502 2.179601 1.109415 7.132800 4.053106 6.217293 5.229096 7.534245 5.549575 6.351440 2.641871 3.822636 3.849457 2.698525 7.748913 6.845771 2.500854 3.091933 3.090482 2.501043 1.781451 0.000000 3.246550 3.282900 1.021311 2.542443 3.070558 3.031427 2.152799 4.457937 3.470901 3.475233 2.656243 5.048867 4.207816 5.304921 2.104149 2.339443 4.035672 3.211598 2.966847 3.834118 4.463799 5.221635 4.713929 2.943422 4.396606 3.580658 2.305062 6.092594 4.688814 3.728285 4.876704 5.989726 6.021469 0.000000 3.263180 5.432999 2.598612 1.017550 4.988836 4.907414 4.072403 6.355882 4.758871 5.830133 4.905899 6.559541 5.030260 6.386823 2.141153 4.276743 5.870413 4.650494 4.473245 6.182954 6.787348 7.100617 6.800369 3.928315 5.692216 5.669669 4.483326 7.643550 6.093253 4.316538 5.296025 6.799272 7.169396 2.371432 0.000000 2.529767 6.172531 3.270492 1.016469 5.973528 5.272216 4.548271 7.453518 5.480378 6.722325 5.746814 7.790335 5.928601 7.419073 2.064440 5.508094 6.058484 4.797049 4.600788 7.294967 7.536649 8.022091 7.993477 4.447459 6.197906 6.377921 5.590748 8.896328 7.495177 5.432738 5.946982 7.889603 8.036216 3.551788 1.754055 0.000000 C11H21N3O 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 0 190.13719999999995 AuxInfo=1/0/N:14,12,13,8,9,11,10,6,7,5,15,4,3,2,1/E:(2,3)(4,5)/CRV:11.3,15.1/rA:36O1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s5;s6;s6;s7;s10;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8508928 0.3803842 0.2971972 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= 8778 NPrTT= 43743 LenC2= 8212 LenP2D= 27210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.47D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 191 191 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -670.001358806628 -669.937476291890 0.063882514738 -670.234182935017 -0.296706643127 -670.226329602036 0.007853332981 -670.331512042099 -0.105182440063 -670.372119516295 -0.040607474196 -670.372510443961 -0.000390927667 -670.372649118418 -0.000138674456 -670.372655016858 -0.000005898441 -670.372496278421 0.000158738437 -670.372496557395 -0.000000278974 -670.372496659558 -0.000000102163 -670.372496740108 -0.000000080550 -670.372496754932 -0.000000014823 -670.372496755896 -0.000000000965 -670.372496756013 -0.000000000117 -670.372496755996 0.000000000018 -670.372496756 17 6.669556387738e+02 -3.715770144069e+03 1.301110252414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257530. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 1.34D+02 3.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 2.96D+01 1.41D+00. 108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 9.40D-02 5.73D-02. 108 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 4.25D-05 6.86D-04. 51 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 2.90D-09 4.93D-06. 3 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 1.42D-13 4.56D-08. 1 vectors produced by pass 6 Test12= 7.77D-15 1.00D-09 XBig12= 1.29D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 487 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.282 1.441 144.922 -8.595 2.222 116.041 218.968 5.919 223.597 -25.072 10.038 217.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.300S 2017-11-15T17:41:18.000+01:00 -18.71350 -14.01317 -14.01045 -13.98164 -10.01662 -9.93186 -9.92503 -9.91544 -9.90638 -9.89799 -9.89109 -9.88875 -9.88762 -9.88740 -9.88350 -0.94260 -0.85101 -0.83049 -0.80543 -0.74616 -0.69303 -0.66661 -0.64903 -0.64539 -0.57077 -0.54973 -0.54231 -0.52604 -0.50774 -0.49975 -0.48813 -0.46710 -0.44621 -0.42379 -0.41564 -0.39685 -0.39294 -0.38564 -0.37808 -0.36804 -0.35975 -0.34176 -0.33711 -0.32832 -0.31610 -0.31442 -0.30952 -0.30290 -0.29891 -0.29655 -0.29160 -0.27417 -0.26336 -0.25394 -0.21675 -0.20918 -0.19805 -0.15594 0.01715 0.03365 0.06399 0.08444 0.08921 0.09903 0.10491 0.10582 0.10823 0.11114 0.11611 0.12145 0.12557 0.13096 0.13500 0.14449 0.15102 0.15896 0.16325 0.17202 0.17478 0.18588 0.18729 0.19248 0.19884 0.20381 0.20851 0.21369 0.21894 0.22553 0.23528 0.24079 0.25155 0.25266 0.26678 0.26891 0.27688 0.28650 0.29645 0.29741 0.30918 0.32526 0.32970 0.33294 0.34338 0.34507 0.35230 0.35956 0.37362 0.37772 0.38256 0.39428 0.40234 0.41427 0.42144 0.43282 0.44022 0.44424 0.45459 0.46543 0.47037 0.47769 0.49040 0.49981 0.51022 0.51425 0.52708 0.53694 0.55006 0.57163 0.59971 0.63435 0.68501 0.69969 0.70172 0.72208 0.72978 0.78287 0.79791 0.81864 0.82303 0.86114 0.87355 0.88985 0.90296 0.91533 0.93518 0.94179 0.95365 0.97291 0.98302 0.99633 1.01664 1.02861 1.05636 1.07074 1.08008 1.08767 1.10720 1.11205 1.11531 1.12983 1.14694 1.16372 1.18501 1.18909 1.20121 1.21857 1.25268 1.26661 1.31087 1.35377 1.36921 1.41837 1.44327 1.47958 1.56872 1.64553 1.70435 22.37469 22.45857 22.51792 22.59542 22.60855 22.61284 22.64628 22.66755 22.68115 22.69042 22.70503 31.45368 31.49153 31.58689 41.56552 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.308545 -0.093836 -0.406337 -0.654923 0.054002 -0.468631 -0.053085 -0.426006 -0.447034 -0.413666 -0.527053 -0.397112 -0.406342 -0.383911 0.265848 0.137327 0.212237 0.258899 0.262272 0.208740 0.227548 0.210513 0.192296 0.210762 0.210755 0.237475 0.220168 0.200168 0.185212 0.181670 0.202158 0.196540 0.193773 0.282459 0.297771 0.337888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.308545 -0.093836 -0.123877 -0.019264 0.191329 0.002505 0.209186 -0.023196 -0.025517 0.022622 -0.069411 -0.011732 -0.022514 0.006402 0.265848 0.00000 9.41405752e-01 -3.57777699e-01 -1.53361066e+00 1.50281527e+02 1.44124200e+00 1.44922372e+02 -8.59479485e+00 2.22181858e+00 1.16040704e+02 -23.7577 -14.9250 -9.3767 -0.0006 -0.0006 0.0002 7.6091 21.2431 39.9377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1905 18.2333 39.6834 49.4400 88.3122 128.1375 183.3949 207.7412 223.0848 234.9366 281.3796 322.9170 332.4913 379.4679 393.8124 430.7986 432.8234 446.0857 452.4763 478.4728 504.5773 508.9073 594.2135 664.7364 710.7843 732.0730 765.0849 785.0551 801.1871 834.2140 854.7475 860.3131 886.0710 892.6694 896.8508 920.6141 926.8510 952.0207 978.7319 1020.2193 1027.6709 1032.7223 1051.6653 1057.9241 1066.3921 1081.2662 1100.5789 1113.9459 1124.5780 1146.3363 1180.0444 1188.9881 1202.3473 1231.5934 1241.2221 1253.0207 1260.2093 1266.6438 1284.3202 1293.9846 1299.7812 1310.7410 1316.6777 1322.7877 1330.4802 1337.8233 1340.5715 1342.5882 1364.1983 1365.6767 1460.2379 1462.4683 1463.4695 1464.8023 1468.3241 1470.9993 1477.9462 1481.9242 1492.4911 1597.5723 1644.5130 2775.1657 2959.5759 2960.7519 2969.8615 2976.2990 2978.9307 2983.3392 2990.4107 3007.9447 3026.3977 3028.3241 3035.8931 3041.7914 3048.8831 3053.6790 3071.8043 3086.2365 3123.8117 3535.1572 3544.3962 3700.5164 3.4063 3.9999 3.5576 3.2281 4.0521 2.5794 4.1061 2.6338 1.7470 1.2347 2.5082 2.2134 3.4384 3.1093 2.7780 2.4315 2.8077 1.8680 1.5147 2.0340 1.2293 1.4704 4.2515 2.6803 7.4056 3.8406 2.5730 1.4478 2.0155 3.0326 1.8090 2.5635 2.0479 1.5722 2.8637 1.9853 2.1521 2.4836 2.3732 2.3375 1.8827 2.5160 1.3459 1.5337 2.3066 1.6396 1.9963 2.3847 1.6838 2.3153 1.5589 1.2549 1.4887 1.6141 1.3935 1.2727 1.2347 1.3679 1.2507 1.4594 1.2589 1.3156 1.4251 1.4261 1.4545 1.4503 1.4670 1.5052 1.5247 1.4538 1.0954 1.0891 1.0867 1.1029 1.1124 1.0842 1.1475 1.0907 1.9364 1.3861 3.2548 1.0786 1.0643 1.0640 1.0620 1.0611 1.0711 1.0614 1.0673 1.0636 1.0961 1.0946 1.1013 1.1024 1.1025 1.0898 1.0950 1.1012 1.0930 1.0693 1.0533 1.1038 0.0007 0.0008 0.0033 0.0046 0.0186 0.0250 0.0814 0.0670 0.0512 0.0402 0.1170 0.1360 0.2240 0.2638 0.2538 0.2659 0.3099 0.2190 0.1827 0.2744 0.1844 0.2244 0.8845 0.6978 2.2044 1.2127 0.8874 0.5257 0.7623 1.2434 0.7787 1.1179 0.9473 0.7381 1.3571 0.9914 1.0892 1.3263 1.3394 1.4335 1.1715 1.5810 0.8770 1.0113 1.5454 1.1294 1.4247 1.7435 1.2546 1.7926 1.2790 1.0452 1.2680 1.4425 1.2649 1.1774 1.1553 1.2931 1.2155 1.4397 1.2531 1.3317 1.4557 1.4702 1.5170 1.5294 1.5534 1.5985 1.6719 1.5975 1.3761 1.3724 1.3713 1.3942 1.4130 1.3822 1.4768 1.4112 2.5413 2.0844 5.1863 4.8945 5.4924 5.4953 5.5190 5.5379 5.6003 5.5658 5.6232 5.6699 5.9151 5.9146 5.9803 6.0097 6.0383 5.9875 6.0878 6.1795 6.2840 7.8732 7.7961 8.9055 1.3165 7.9939 8.6573 1.5211 6.1292 0.4192 10.9572 2.3858 0.5229 4.5478 0.6890 1.1633 0.6159 16.6453 3.8988 25.9104 6.3396 145.5950 260.3506 13.5178 1.4816 2.9418 3.5862 1.9141 7.9423 28.7573 1.9365 0.3338 1.4978 2.6640 14.9333 9.9778 5.9224 10.2298 1.9968 0.8361 7.3921 11.5986 6.9447 10.8222 16.8126 26.4001 0.8893 4.4243 6.3094 2.6579 18.0239 0.7593 9.0177 1.9108 2.0265 8.1060 1.3569 14.1133 2.8502 5.1667 2.0763 2.9662 6.9132 49.6112 16.2128 5.5728 13.3131 16.1298 0.0769 0.5996 1.3331 8.0267 55.7092 12.5577 5.7475 5.5031 11.8381 11.3282 34.8890 6.9342 73.8492 2.7857 351.4689 109.6638 280.2048 101.3775 31.1680 43.3851 35.9207 9.3199 51.6513 17.8142 72.5221 33.0581 77.7561 70.8127 24.9985 10.9723 109.5320 6.8296 28.4677 48.6987 13.9129 27.3179 15.7421 34.2671 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.11 0.03 -0.02 0.01 -0.07 0.02 0.08 0.00 0.19 0.02 -0.05 -0.03 -0.02 -0.03 0.00 0.06 0.01 -0.04 0.06 0.06 -0.02 -0.05 -0.02 -0.07 0.00 0.00 -0.01 -0.01 -0.10 -0.14 0.14 0.09 -0.03 -0.08 0.02 -0.07 -0.03 0.04 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