Gaussian 09 GINC-KIMIK2031 CBGUSER 000289911 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30401.inp" -scrdir="/scratch/" chk=000289911.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 000289911 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 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 3 11 4 5 10 6 7 14 8 15 16 9 17 18 19 20 9 21 22 23 24 25 26 27 12 13 28 29 30 31 32 33 34 1.4411 1.4545 1.5216 1.5115 1.5708 1.5479 1.5368 1.5314 1.5363 1.1157 1.5319 1.1064 1.1056 1.5358 1.1089 1.1069 1.0987 1.1014 1.5363 1.1112 1.1048 1.1066 1.1067 1.0989 1.0951 1.0959 1.5345 1.5356 1.1207 1.0951 1.0979 1.0975 1.0991 1.0923 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 1 3 2 2 2 4 4 5 3 3 3 6 6 7 3 3 3 8 8 15 4 4 4 9 9 17 1 1 1 4 4 19 5 5 5 9 9 21 6 6 6 8 8 23 3 3 3 25 25 26 2 2 2 12 12 13 11 11 11 29 29 30 11 11 11 32 32 33 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 3 11 11 4 5 10 5 10 10 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 12 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 106.5427 106.2831 103.1885 118.3126 104.6097 106.1856 115.173 111.7986 109.3523 109.6583 113.5736 103.7314 109.0869 113.694 107.8363 108.7616 111.4624 109.84 109.5227 109.5279 110.0027 106.3539 114.2532 108.4004 109.4321 109.0858 109.5261 105.7953 105.1151 103.493 108.4984 114.8284 113.2858 110.7867 112.443 108.5926 109.8768 109.5821 110.0624 106.0723 113.1264 108.8771 109.8342 109.9269 109.1233 105.6853 111.6588 111.1337 111.7702 107.1592 107.4428 107.4342 108.6021 108.023 111.4357 110.4315 109.8364 108.4992 110.7025 111.1287 111.8852 107.393 107.8044 107.7383 110.857 111.4471 111.2471 108.3354 106.366 108.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 2 1 1 1 11 11 11 1 1 1 3 3 3 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 21 21 21 22 22 22 2 2 2 13 13 13 28 28 28 2 2 2 12 12 12 28 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 7 7 7 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 11 4 19 20 4 5 10 4 5 10 12 13 28 12 13 28 6 7 14 6 7 14 6 7 14 8 15 16 8 15 16 8 15 16 25 26 27 25 26 27 25 26 27 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35.6181 160.7834 -37.4824 -158.2867 83.9949 -19.0902 -137.4659 100.9688 -134.3897 107.2346 -14.3307 174.3073 54.5158 -64.5754 -68.7335 171.4749 52.3838 -127.0254 -3.1104 112.669 -12.5377 111.3773 -132.8434 109.0958 -126.9892 -11.2099 70.5255 -51.0546 -167.5116 -42.9874 -164.5675 78.9755 -164.4443 73.9756 -42.4814 64.9016 -175.5057 -55.4888 -177.6815 -58.0888 61.9281 -54.7654 64.8273 -175.1558 53.0708 -68.7887 176.2786 -65.2437 172.8969 57.9642 174.0808 52.2213 -62.7114 23.9833 137.0168 -94.3134 147.8198 -99.1466 29.5231 -92.0258 21.0077 149.6775 62.2958 -59.1396 -174.748 -175.9432 62.6215 -52.9869 -59.3892 179.1754 63.5671 -34.6558 -157.1831 87.535 86.8266 -35.7007 -150.9826 -157.8128 79.6599 -35.622 -21.6634 100.2775 -144.2506 99.2055 -138.8536 -23.3817 -144.5155 -22.5746 92.8973 -171.0209 -51.77 68.7094 -52.7427 66.5082 -173.0125 66.883 -173.8661 -53.3867 -60.4686 178.7772 57.6737 -179.1003 60.1454 -60.958 60.4697 -60.2846 178.612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 7025 LenP2D= 24114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.47D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00275 0.00293 0.00327 0.00337 0.00732 0.00877 0.01167 0.02016 0.02347 0.03125 0.03658 0.03759 0.04173 0.04381 0.04438 0.04551 0.04692 0.04734 0.04919 0.05027 0.05176 0.05337 0.05364 0.05410 0.05552 0.05592 0.05617 0.05674 0.05770 0.05905 0.06135 0.06700 0.07888 0.08096 0.08163 0.08316 0.08467 0.08598 0.09001 0.09749 0.10690 0.11337 0.11940 0.12350 0.14208 0.15130 0.15728 0.15788 0.15979 0.16002 0.16008 0.16039 0.16081 0.16141 0.16365 0.18630 0.19384 0.19962 0.21321 0.22591 0.23297 0.24679 0.26256 0.26704 0.27746 0.27993 0.28545 0.28984 0.29432 0.29675 0.30210 0.31210 0.31531 0.32266 0.32610 0.32734 0.32940 0.32998 0.33082 0.33140 0.33169 0.33362 0.33723 0.33816 0.33867 0.33920 0.34007 0.34125 0.34171 0.34222 0.34339 0.34499 0.35092 0.39819 0.41013 RFO step: Lambda=-6.09984911D-09. 1 2 0.00033577 0.00000008 0.00000094 0.00000094 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 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 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 2.92035 2.76941 2.89774 2.84108 2.99665 2.93103 2.92778 2.92945 2.93907 2.09020 2.92905 2.08653 2.09612 2.92082 2.09443 2.09501 2.08550 2.09553 2.94480 2.08760 2.09323 2.09078 2.08960 2.08895 2.08939 2.08834 2.91834 2.91846 2.10401 2.08793 2.08849 2.08428 2.08043 2.08978 2.08898 1.76907 1.75770 1.79317 2.08809 1.77413 1.93301 1.98076 1.90822 1.91731 1.94261 1.98551 1.81414 1.88502 1.95925 1.90147 1.91552 1.99201 1.93448 1.85555 1.91827 1.91031 1.84644 1.94523 1.91759 1.90586 1.91273 1.92601 1.85423 1.85498 1.85099 1.91961 1.98151 1.93800 1.91536 1.96008 1.91080 1.88990 1.90502 1.92717 1.86858 1.94347 1.92181 1.89742 1.92982 1.90312 1.86618 1.95696 1.92270 1.92566 1.87456 1.89328 1.88865 1.93324 1.88706 1.92125 1.91842 1.90802 1.89541 1.89933 1.92899 1.97255 1.88476 1.87733 1.89826 1.93251 1.92081 1.91991 1.90283 1.89046 1.89665 0.89668 3.06036 -0.67116 -2.78515 1.42809 -0.74846 -2.77441 1.30902 -2.69379 1.56345 -0.63631 -3.06210 1.11808 -0.94987 -1.13605 3.04414 0.97619 -1.78635 0.34977 2.38375 0.25766 2.39379 -1.85542 2.39419 -1.75287 0.28111 0.92277 -1.25427 3.03036 -1.01821 3.08793 1.08937 -3.13953 0.96662 -1.03194 1.19487 -3.00168 -0.91751 -3.11578 -1.02915 1.05501 -0.99978 1.08685 -3.11217 0.74749 -1.37614 2.87986 -1.30651 2.85304 0.82586 2.85135 0.72772 -1.29946 0.20238 2.23036 -1.88493 2.35576 -1.89945 0.26845 -1.81014 0.21784 2.38573 0.71364 -1.40542 2.84619 2.89927 0.78022 -1.25136 -1.36318 2.80095 0.76937 -1.07024 3.06587 1.02678 1.05621 -1.09087 -3.12996 3.09224 0.94517 -1.09392 0.32629 2.46878 -1.76736 2.44866 -1.69204 0.35500 -1.78497 0.35752 2.40457 -2.94739 -0.88048 1.25152 -0.86314 1.20377 -2.94743 1.21575 -3.00052 -0.86853 -1.01633 -3.12130 1.07263 -3.12857 1.04965 -1.03960 1.06801 -1.03696 -3.12621 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 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0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00013 0.00014 -0.00013 -0.00016 -0.00016 -0.00007 -0.00009 -0.00010 -0.00011 -0.00013 -0.00013 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00010 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00008 0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 0.00005 0.00000 0.00000 0.00025 0.00027 0.00025 0.00021 0.00023 0.00021 0.00018 0.00020 0.00018 -0.00012 -0.00018 -0.00015 -0.00014 -0.00020 -0.00017 -0.00011 -0.00017 -0.00014 0.00010 0.00012 0.00015 0.00012 0.00014 0.00017 0.00015 0.00017 0.00020 -0.00004 -0.00008 -0.00008 0.00001 -0.00004 -0.00004 0.00000 -0.00004 -0.00005 0.00009 0.00014 0.00013 0.00015 0.00020 0.00019 0.00012 0.00017 0.00016 -0.00001 -0.00001 -0.00011 0.00006 0.00006 -0.00003 0.00002 0.00003 -0.00007 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00006 0.00007 0.00006 0.00005 0.00005 0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00003 -0.00005 0.00011 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00002 -0.00003 0.00008 -0.00003 0.00009 0.00001 -0.00006 0.00002 -0.00007 0.00000 -0.00006 0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00007 0.00013 -0.00001 0.00003 -0.00003 -0.00005 -0.00002 0.00010 0.00006 -0.00007 -0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 0.00015 0.00002 -0.00002 0.00000 -0.00019 -0.00020 -0.00021 -0.00021 -0.00022 -0.00023 0.00009 0.00008 0.00008 0.00008 0.00007 0.00008 0.00022 0.00018 0.00013 0.00032 0.00027 0.00023 0.00024 0.00020 0.00015 -0.00005 -0.00015 -0.00012 -0.00004 -0.00014 -0.00012 0.00000 -0.00010 -0.00008 0.00027 0.00029 0.00029 0.00021 0.00023 0.00023 0.00017 0.00019 0.00018 -0.00023 -0.00026 -0.00025 -0.00021 -0.00024 -0.00023 -0.00020 -0.00023 -0.00022 -0.00011 -0.00009 -0.00008 -0.00014 -0.00012 -0.00010 -0.00008 -0.00006 -0.00004 -0.00048 -0.00056 -0.00057 -0.00039 -0.00047 -0.00048 -0.00041 -0.00050 -0.00050 -0.00031 -0.00028 -0.00035 -0.00028 -0.00025 -0.00032 -0.00027 -0.00024 -0.00031 0.00061 0.00068 0.00059 0.00076 0.00083 0.00073 0.00070 0.00076 0.00067 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00004 0.00004 0.00002 0.00006 0.00006 0.00004 0.00002 0.00002 0.00001 2.92035 2.76943 2.89773 2.84109 2.99659 2.93101 2.92781 2.92945 2.93909 2.09020 2.92906 2.08652 2.09613 2.92085 2.09443 2.09501 2.08549 2.09553 2.94474 2.08763 2.09323 2.09078 2.08961 2.08895 2.08938 2.08835 2.91833 2.91844 2.10401 2.08793 2.08849 2.08428 2.08044 2.08978 2.08898 1.76902 1.75767 1.79319 2.08812 1.77408 1.93312 1.98076 1.90821 1.91731 1.94255 1.98550 1.81414 1.88500 1.95921 1.90156 1.91549 1.99210 1.93448 1.85549 1.91829 1.91024 1.84644 1.94517 1.91762 1.90585 1.91277 1.92603 1.85422 1.85497 1.85099 1.91958 1.98154 1.93801 1.91535 1.96001 1.91093 1.88989 1.90505 1.92714 1.86853 1.94345 1.92191 1.89748 1.92975 1.90306 1.86616 1.95695 1.92274 1.92564 1.87456 1.89328 1.88864 1.93323 1.88701 1.92125 1.91845 1.90802 1.89543 1.89933 1.92902 1.97255 1.88475 1.87733 1.89825 1.93251 1.92082 1.91991 1.90282 1.89044 1.89665 0.89679 3.06051 -0.67114 -2.78517 1.42810 -0.74865 -2.77462 1.30880 -2.69400 1.56322 -0.63654 -3.06201 1.11816 -0.94979 -1.13597 3.04421 0.97626 -1.78613 0.34995 2.38389 0.25798 2.39406 -1.85519 2.39443 -1.75267 0.28126 0.92272 -1.25441 3.03023 -1.01826 3.08779 1.08925 -3.13953 0.96652 -1.03202 1.19514 -3.00140 -0.91723 -3.11558 -1.02893 1.05524 -0.99961 1.08704 -3.11198 0.74726 -1.37640 2.87961 -1.30672 2.85281 0.82563 2.85115 0.72749 -1.29969 0.20227 2.23027 -1.88500 2.35561 -1.89957 0.26834 -1.81022 0.21778 2.38569 0.71316 -1.40598 2.84563 2.89889 0.77974 -1.25183 -1.36359 2.80045 0.76887 -1.07055 3.06559 1.02643 1.05593 -1.09112 -3.13028 3.09198 0.94493 -1.09423 0.32691 2.46946 -1.76677 2.44941 -1.69122 0.35574 -1.78427 0.35828 2.40524 -2.94736 -0.88045 1.25155 -0.86316 1.20375 -2.94744 1.21579 -3.00049 -0.86849 -1.01630 -3.12126 1.07265 -3.12851 1.04971 -1.03956 1.06803 -1.03693 -3.12620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001953 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288611e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 3 11 4 5 10 6 7 14 8 15 16 9 17 18 19 20 9 21 22 23 24 25 26 27 12 13 28 29 30 31 32 33 34 1.5454 1.4655 1.5334 1.5034 1.5858 1.551 1.5493 1.5502 1.5553 1.1061 1.55 1.1041 1.1092 1.5456 1.1083 1.1086 1.1036 1.1089 1.5583 1.1047 1.1077 1.1064 1.1058 1.1054 1.1057 1.1051 1.5443 1.5444 1.1134 1.1049 1.1052 1.103 1.1009 1.1059 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 4 4 5 3 3 3 6 6 7 3 3 3 8 8 15 4 4 4 9 9 17 1 1 1 4 4 19 5 5 5 9 9 21 6 6 6 8 8 23 3 3 3 25 25 26 2 2 2 12 12 13 11 11 11 29 29 30 11 11 11 32 32 33 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 3 11 11 4 5 10 5 10 10 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 12 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.3602 100.7086 102.7408 119.6386 101.6499 110.7534 113.4892 109.3328 109.8539 111.3035 113.7614 103.9423 108.0035 112.2565 108.9463 109.7511 114.1338 110.8373 106.3153 109.9091 109.4527 105.7932 111.4536 109.87 109.1978 109.5916 110.3522 106.2398 106.2828 106.0536 109.9855 113.532 111.0389 109.7421 112.3043 109.4807 108.2835 109.1495 110.4187 107.0619 111.3527 110.1118 108.7142 110.5705 109.0405 106.9243 112.1254 110.1627 110.3322 107.4044 108.4767 108.2118 110.7665 108.1205 110.0797 109.9172 109.3213 108.5988 108.8237 110.5231 113.0187 107.9891 107.5631 108.7625 110.7249 110.0542 110.0026 109.0239 108.3153 108.6701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 2 1 1 1 11 11 11 1 1 1 3 3 3 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 21 21 21 22 22 22 2 2 2 13 13 13 28 28 28 2 2 2 12 12 12 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 7 7 7 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 11 4 19 20 4 5 10 4 5 10 12 13 28 12 13 28 6 7 14 6 7 14 6 7 14 8 15 16 8 15 16 8 15 16 25 26 27 25 26 27 25 26 27 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 51.376 175.3459 -38.4545 -159.5775 81.8238 -42.8838 -158.9622 75.0013 -154.3428 89.5788 -36.4577 -175.4455 64.0614 -54.4234 -65.0907 174.4162 55.9314 -102.3505 20.0403 136.5789 14.763 137.1538 -106.3076 137.177 -100.4322 16.1064 52.8708 -71.8642 173.6266 -58.3394 176.9256 62.4163 -179.8816 55.3834 -59.1259 68.4611 -171.9838 -52.5697 -178.5213 -58.9662 60.4479 -57.2831 62.272 -178.3139 42.8283 -78.8469 165.004 -74.8575 163.4673 47.3182 163.3706 41.6954 -74.4538 11.5956 127.7904 -107.9983 134.9748 -108.8303 15.381 -103.7136 12.4812 136.6925 40.8885 -80.5245 163.075 166.1161 44.7032 -71.6974 -78.1045 160.4825 44.0819 -61.3202 175.6613 58.8301 60.5163 -62.5022 -179.3334 177.1725 54.154 -62.6772 18.6953 141.4508 -101.2621 140.2976 -96.9469 20.3402 -102.2711 20.4844 137.7715 -168.8728 -50.4477 71.7065 -49.4543 68.9708 -168.875 69.6575 -171.9174 -49.7631 -58.2316 -178.8374 61.4573 -179.2538 60.1404 -59.5649 61.1927 -59.4132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441097 0.000000 2.371037 1.521639 0.000000 2.375118 2.447140 1.570780 0.000000 3.565157 2.454513 1.547939 2.582499 0.000000 3.698296 3.635523 2.595513 1.531425 2.775650 0.000000 1.454479 2.320750 2.444040 1.536332 3.486869 2.568367 0.000000 3.806543 3.032015 2.545245 2.891931 1.531942 2.563590 3.403443 0.000000 4.112626 3.803965 3.065563 2.576058 2.550263 1.535777 3.164878 1.536252 0.000000 3.351604 2.581941 1.536787 2.535530 2.521580 3.557199 3.593086 3.872411 4.326810 0.000000 2.314152 1.511490 2.604157 3.721905 3.504529 5.031189 3.581215 4.354919 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AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545380 0.000000 2.370701 1.533417 0.000000 2.417592 2.418272 1.585758 0.000000 3.760086 2.538229 1.551032 2.559068 0.000000 3.661926 3.395657 2.626546 1.550201 2.749271 0.000000 1.465506 2.329833 2.474275 1.555288 3.712221 2.578449 0.000000 4.210107 3.008498 2.602704 3.059520 1.549988 2.563459 3.952280 0.000000 3.947843 3.257516 2.949653 2.558279 2.581515 1.545633 3.220914 1.558321 0.000000 3.025276 2.577901 1.549314 2.565891 2.559718 3.828588 3.373745 3.964530 4.431181 0.000000 2.381874 1.503437 2.625234 3.810959 3.431104 4.868315 3.620036 4.056808 4.625687 3.019522 0.000000 3.797011 2.508320 3.183156 4.640577 3.303663 5.435868 4.829349 3.907744 4.934500 3.532153 1.544318 0.000000 2.809745 2.467737 3.917100 4.784833 4.722480 5.741780 4.132888 4.983119 5.326057 4.459442 1.544382 2.528835 0.000000 3.038482 3.265319 2.195968 1.106084 3.173665 2.177149 2.192037 3.934210 3.488795 2.511127 4.490005 5.331849 5.556830 0.000000 4.292041 2.895817 2.200729 3.533058 1.104145 3.850767 4.551849 2.187960 3.521319 2.781989 3.302096 2.712688 4.656484 4.082303 0.000000 4.469229 3.465877 2.145385 2.756408 1.109217 2.753713 4.184179 2.185854 2.975738 2.742787 4.391799 4.273579 5.747722 3.039489 1.765266 0.000000 4.531530 4.132431 3.031701 2.190762 2.801554 1.108324 3.516417 2.806872 2.183160 3.975023 5.518515 5.897674 6.564187 2.403829 3.861259 2.370774 0.000000 4.057854 4.136794 3.558015 2.182303 3.851194 1.108633 2.719171 3.527508 2.193161 4.682552 5.638131 6.363658 6.335265 2.602695 4.949882 3.829748 1.773329 0.000000 2.064011 3.276900 3.309945 2.237732 4.640053 3.269777 1.103598 4.989299 4.170593 3.849131 4.394877 5.712518 4.826962 2.380358 5.479940 4.967787 4.094064 3.146667 0.000000 2.118549 2.747781 3.143025 2.210636 4.081527 2.592383 1.108906 3.886993 2.872153 4.307076 4.073941 5.199725 4.313684 3.023025 4.956859 4.630942 3.675534 2.503100 1.809520 0.000000 4.220714 2.887373 3.019671 3.698292 2.182868 3.411837 4.253203 1.104711 2.185903 4.385701 3.671454 3.372627 4.374347 4.677013 2.426870 3.076680 3.842808 4.284059 5.348837 4.078249 0.000000 5.300960 4.081685 3.516755 3.928816 2.169492 3.173785 4.967221 1.107690 2.204487 4.714942 5.031265 4.650580 5.988210 4.669320 2.582039 2.399687 3.083191 4.085138 5.964089 4.877137 1.779165 0.000000 4.996839 4.344720 4.017357 3.516482 3.446836 2.188404 4.158756 2.205455 1.106391 5.457886 5.679189 5.883286 6.302044 4.333856 4.326376 3.659287 2.539162 2.497734 5.022489 3.658665 2.785153 2.362471 0.000000 3.471432 2.950482 3.165822 2.775318 3.165620 2.169894 2.864049 2.185268 1.105770 4.701224 4.281339 4.780685 4.684701 3.828337 4.000927 3.800063 3.088092 2.530546 3.850905 2.237868 2.311069 3.015387 1.777391 0.000000 3.659153 2.934127 2.216399 3.549359 2.816707 4.700229 4.280931 4.278851 5.056005 1.105424 2.866747 2.991064 4.379815 3.601483 2.584765 3.099742 4.803539 5.635023 4.825028 5.146751 4.532346 4.946155 6.072472 5.313340 0.000000 3.894038 3.522155 2.191746 2.793121 2.826551 3.849373 3.905822 4.272636 4.684855 1.105655 4.105623 4.480001 5.551537 2.378436 3.141733 2.550990 3.704356 4.676230 4.255459 4.842607 4.908691 4.842020 5.603040 5.160217 1.782021 0.000000 2.670093 2.784688 2.193499 2.807822 3.519877 4.286276 3.167898 4.785654 5.017810 1.105102 3.099205 3.982586 4.335956 2.609902 3.796637 3.758272 4.582894 4.957748 3.381086 4.217558 5.131150 5.637394 6.076304 5.112168 1.793743 1.790940 0.000000 2.547322 2.156239 2.880827 4.037579 3.915016 5.321955 3.857476 4.831117 5.361804 2.691670 1.113392 2.182283 2.172923 4.468102 3.762806 4.705666 5.892236 6.068725 4.412414 4.541795 4.611772 5.782521 6.452603 5.101532 2.450356 3.782898 2.498329 0.000000 4.549846 3.446535 4.229473 5.673826 4.388979 6.522716 5.729451 4.960151 5.992004 4.389374 2.169514 1.104885 2.667918 6.330180 3.709208 5.327165 7.000525 7.426131 6.550742 6.093467 4.329897 5.653610 6.920389 5.763455 3.707999 5.352187 4.708973 2.565724 0.000000 4.129293 2.696263 3.412423 4.745269 3.176263 5.242220 4.968598 3.347159 4.448181 4.143615 2.191589 1.105179 2.853462 5.583109 2.631666 4.220349 5.724091 6.162923 5.964949 5.122935 2.588642 4.012832 5.280089 4.272365 3.752358 5.011166 4.710676 3.101508 1.787855 0.000000 4.213274 2.899006 3.019165 4.594192 2.930166 5.388656 5.096060 3.863766 5.046849 3.059084 2.221155 1.102956 3.505710 5.128216 2.117984 3.714727 5.652680 6.402006 5.942002 5.602966 3.574204 4.463159 5.982853 5.127391 2.305432 3.852232 3.706711 2.500163 1.781220 1.795016 0.000000 2.402658 2.705593 4.144768 4.693659 5.200527 5.735708 3.728494 5.454312 5.505740 4.658174 2.191004 3.494300 1.100918 5.399833 5.324626 6.158473 6.642918 6.165387 4.234353 3.902071 4.967912 6.523453 6.485240 4.769227 4.783285 5.723830 4.307646 2.523196 3.703769 3.843551 4.369305 0.000000 3.776029 3.436080 4.778099 5.775650 5.520320 6.785104 5.165298 5.873708 6.358291 5.088093 2.186172 2.772424 1.105865 6.478088 5.275981 6.534336 7.558387 7.415149 5.788709 5.401693 5.206485 6.820868 7.328129 5.750608 4.808996 6.191458 4.926417 2.503907 2.449149 3.240661 3.739203 1.796846 0.000000 3.282503 2.723034 4.210868 4.996577 4.753306 5.680830 4.368814 4.671160 4.991408 5.053049 2.185195 2.766734 1.105443 5.911891 4.715914 5.838548 6.542645 6.248575 5.189059 4.285686 3.893495 5.626498 5.855444 4.253817 5.013410 6.099236 5.089159 3.093888 2.968684 2.644002 3.827579 1.788546 1.796555 0.000000 1.1162583 0.6793382 0.6013470 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 7040 LenP2D= 24180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.43D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.590612771004 -560.688672329530 -0.098059558526 -560.907733030063 -0.219060700533 -560.908302584463 -0.000569554400 -560.911682682440 -0.003380097977 -560.911851366096 -0.000168683656 -560.911864864763 -0.000013498667 -560.911866340492 -0.000001475729 -560.912299421288 -0.000433080796 -560.912300042276 -0.000000620988 -560.912300025027 0.000000017249 -560.912300073551 -0.000000048524 -560.912300074867 -0.000000001316 -560.912300075064 -0.000000000197 -560.912300075090 -0.000000000026 -560.912300075092 -0.000000000002 -560.912300075 16 5.584454038605e+02 -3.156328049475e+03 1.111428101669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61137527e-01 8.03369683e-02 -5.77507642e-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 8 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 -0.003344982 -0.044727440 0.008002687 -0.012728137 0.031261359 -0.006580729 0.002169715 0.006981619 -0.009085503 0.000654796 -0.006041797 -0.003208109 0.000810450 0.004133134 0.000675480 0.007633138 -0.002114716 -0.006840747 -0.006291073 -0.001892819 0.003704893 -0.006293278 0.006301898 0.008750732 0.009216036 0.000179404 0.007654361 -0.004462345 -0.000824108 -0.002881866 0.002514171 0.004421048 0.002221363 0.000423228 0.002848150 -0.001814607 0.002551603 -0.006571871 0.004082806 -0.002362824 0.003958148 0.004016331 -0.000454729 -0.002219572 -0.000636207 0.002082604 -0.000161136 -0.002138113 -0.000688580 -0.000465714 -0.000264826 0.000682734 -0.000885841 -0.000994722 0.005398651 -0.002367740 0.000716867 0.006471270 0.001241849 0.002572574 -0.000666814 0.001137083 -0.004312373 0.000336952 0.001204559 0.000430195 0.000926779 -0.001035211 -0.000650516 0.000613160 0.000023573 0.000481139 0.001150940 0.001253854 -0.002925366 0.006877245 0.000210948 -0.002329685 -0.002192253 -0.006190394 -0.001140554 0.001901149 0.001497833 0.003275578 -0.006506236 -0.000966111 -0.001833356 0.001421398 0.000860176 0.004954442 -0.001484828 0.003408790 -0.001157012 -0.000272974 -0.001715477 -0.001215487 -0.007729985 0.001919215 -0.004386714 0.001643021 0.005337307 0.002857044 0.044727440 0.006693104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.924583268340 -560.924594134388 -0.000010866048 -560.924594064646 0.000000069742 -560.924594165001 -0.000000100356 -560.924594169341 -0.000000004339 -560.924594170308 -0.000000000967 -560.924594170321 -0.000000000014 -560.924594170332 -0.000000000010 -560.924594170 8 5.579492500576e+02 -3.150767517516e+03 1.109007684803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 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 -18.766193 -14.021207 -9.933522 -9.929652 -9.921542 -9.900556 -9.889839 -9.888374 -9.882987 -9.882706 -9.881528 -9.879424 -9.866669 -0.942537 -0.780573 -0.748474 -0.691516 -0.674642 -0.652023 -0.614259 -0.606647 -0.574730 -0.540583 -0.528297 -0.490623 -0.459291 -0.436596 -0.426301 -0.413995 -0.399974 -0.392983 -0.373968 -0.366367 -0.355324 -0.348761 -0.343406 -0.333764 -0.329207 -0.327018 -0.320761 -0.310903 -0.304396 -0.299951 -0.295014 -0.288848 -0.271960 -0.261634 -0.255733 -0.252621 -0.223743 -0.154120 0.014352 0.072157 0.080598 0.084025 0.092964 0.104170 0.109956 0.113884 0.120281 0.127257 0.133666 0.139859 0.142328 0.143540 0.145895 0.158629 0.165932 0.168667 0.171326 0.173390 0.181113 0.185490 0.186659 0.197714 0.208594 0.210111 0.218209 0.218810 0.226244 0.229818 0.235093 0.254439 0.261479 0.270424 0.277352 0.286231 0.289664 0.301701 0.312393 0.325298 0.328128 0.332361 0.342162 0.353093 0.358701 0.371488 0.376753 0.385717 0.390395 0.400981 0.409221 0.423754 0.427542 0.433892 0.461775 0.468201 0.474105 0.482287 0.494838 0.513933 0.529682 0.539781 0.570598 0.589917 0.617364 0.641770 0.675680 0.715388 0.751627 0.790934 0.811679 0.817775 0.875044 0.910526 0.918280 0.923532 0.942457 0.964253 0.976929 0.987611 1.001523 1.032966 1.041180 1.058206 1.075196 1.084345 1.102080 1.109116 1.124429 1.137548 1.147034 1.159320 1.164684 1.179641 1.200679 1.210273 1.217844 1.247414 1.257249 1.271949 1.299138 1.318972 1.340026 1.433127 1.444260 1.587517 1.620295 1.795549 22.451632 22.535041 22.555959 22.615055 22.634375 22.653448 22.663742 22.675552 22.680475 22.696375 22.733536 31.552384 41.540503 29.117773 22.048659 15.959945 15.957929 15.959432 15.957339 15.957657 15.956731 15.956334 15.958469 15.958248 15.955540 15.956209 2.286881 1.856410 1.390912 1.415683 1.470388 1.573373 1.459806 1.371000 1.524330 1.376212 1.402296 1.407051 1.420118 1.080092 1.023974 1.044119 1.238132 1.103027 1.095884 1.131800 1.170348 1.141064 1.103013 1.270588 1.051074 1.354458 1.250268 1.293743 1.277929 1.260417 1.277686 1.273924 1.609804 1.525103 1.308277 1.360130 1.930212 2.144835 2.780874 1.521234 1.229080 1.189483 1.052943 1.235836 1.570184 1.147135 1.114962 1.116208 1.156566 1.290301 1.167960 1.081748 1.257416 1.182807 1.394689 1.166992 1.261511 1.189560 1.318321 1.222055 1.095596 1.265887 1.163266 1.108964 1.341921 1.277706 1.193577 1.463124 1.461145 1.307799 1.297584 1.677561 1.401058 1.598902 1.298865 1.393269 1.489978 1.553194 1.490040 1.459183 1.394166 1.835624 1.750207 1.579017 1.950378 2.226224 2.156322 2.177924 1.972538 2.517842 2.132045 2.482833 2.306725 2.579304 1.906776 2.081766 2.169036 2.082198 2.041540 1.915170 2.149838 1.701142 2.007844 2.024914 1.722069 2.084244 2.228318 2.097624 2.503216 2.545445 2.753973 2.890270 2.975655 3.047390 3.037480 3.001761 2.880068 2.942146 2.926479 2.927193 2.696643 2.847603 2.725386 3.070227 2.759476 2.760999 2.656981 2.717996 2.635670 2.671237 2.674484 2.713124 2.952748 2.772602 2.718411 2.900929 2.948664 2.845143 2.781211 2.836809 2.726172 3.075257 3.028792 4.058930 3.413703 5.086303 57.420941 57.414387 57.403539 57.406176 57.387413 57.406925 57.396229 57.383243 57.388235 57.390093 57.377201 80.067571 105.844088 5.579492500576D+02 PT4085.700S 2018-04-13T01:00:11.000+02:00 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 O 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 -0.234025 -0.102547 0.373378 -0.181861 -0.430841 -0.446184 -0.382558 -0.444755 -0.415999 -0.807432 0.011792 -0.728474 -0.730556 0.232136 0.225178 0.178396 0.203018 0.203155 0.221128 0.210623 0.236964 0.199458 0.212931 0.204367 0.214720 0.229080 0.226468 0.192794 0.217078 0.228793 0.211993 0.257342 0.195985 0.218453 0.00000 -9.90056 -9.88984 -9.88837 -9.88299 -9.88271 -9.88153 -9.87942 -9.86667 -0.94254 -0.78057 -0.74847 -0.69152 -0.67464 -0.65202 -0.61426 -0.60665 -0.57473 -0.54058 -0.52830 -0.49062 -0.45929 -0.43660 -0.42630 -0.41399 -0.39997 -0.39298 -0.37397 -0.36637 -0.35532 -0.34876 -0.34341 -0.33376 -0.32921 -0.32702 -0.32076 -0.31090 -0.30440 -0.29995 -0.29501 -0.28885 -0.27196 -0.26163 -0.25573 -0.25262 -0.22374 -0.15412 0.01435 0.07216 0.08060 0.08403 0.09296 0.10417 0.10996 0.11388 0.12028 0.12726 0.13367 0.13986 0.14233 0.14354 0.14590 0.15863 0.16593 0.16867 0.17133 0.17339 0.18111 0.18549 0.18666 0.19771 0.20859 0.21011 0.21821 0.21881 0.22624 0.22982 0.23509 0.25444 0.26148 0.27042 0.27735 0.28623 0.28966 0.30170 0.31239 0.32530 0.32813 0.33236 0.34216 0.35309 0.35870 0.37149 0.37675 0.38572 0.39040 0.40098 0.40922 0.42375 0.42754 0.43389 0.46177 0.46820 0.47411 0.48229 0.49484 0.51393 0.52968 0.53978 0.57060 0.58992 0.61736 0.64177 0.67568 0.71539 0.75163 0.79093 0.81168 0.81777 0.87504 0.91053 0.91828 0.92353 0.94246 0.96425 0.97693 0.98761 1.00152 1.03297 1.04118 1.05821 1.07520 1.08434 1.10208 1.10912 1.12443 1.13755 1.14703 1.15932 1.16468 1.17964 1.20068 1.21027 1.21784 1.24741 1.25725 1.27195 1.29914 1.31897 1.34003 1.43313 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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 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13261 0.85907 0.96622 0.93818 1.05409 0.89527 1.38260 0.28589 0.24542 0.48337 1.16000 0.83004 0.87773 0.91526 0.95285 0.71636 1.14322 0.09686 0.10405 0.31324 1.17448 0.81388 0.73730 0.48361 0.81429 0.88043 0.82408 -0.00180 0.00238 -0.09457 1.17436 0.81400 0.72556 0.58388 0.86836 0.84430 0.89608 0.05649 0.08576 0.12547 1.17429 0.81412 0.72218 0.66171 0.90737 0.86895 0.88410 0.17013 0.10892 0.14208 1.17430 0.81418 0.72312 0.65292 0.87670 0.89323 0.88460 0.15946 0.15114 0.12803 1.17442 0.81412 0.74821 0.61153 0.71232 0.92985 0.94352 0.06543 0.16134 0.19198 1.17430 0.81423 0.72362 0.61851 0.90115 0.88288 0.86648 0.15140 0.16530 0.10119 1.17429 0.81426 0.72273 0.62550 0.90638 0.86490 0.88422 0.15442 0.09822 0.16052 1.17423 0.81423 0.72273 0.72153 0.91639 0.92645 0.87053 0.22503 0.25232 0.16675 1.17440 0.81409 0.73864 0.53949 0.77587 0.88211 0.92012 0.03535 0.04289 0.10698 1.17424 0.81429 0.72503 0.69797 0.92360 0.86263 0.92350 0.22009 0.13470 0.23245 1.17425 0.81427 0.72579 0.69540 0.89525 0.93560 0.87704 0.18571 0.24460 0.15851 0.51957 0.24873 0.51741 0.27675 0.51410 0.28745 0.51532 0.29039 0.51361 0.28114 0.51582 0.27387 0.51581 0.28029 0.51519 0.26944 0.51611 0.28861 0.51576 0.29075 0.51481 0.26315 0.51266 0.27551 0.51052 0.27216 0.50767 0.24979 0.51590 0.27561 0.50946 0.27366 0.50883 0.26929 0.51504 0.27355 0.50889 0.23512 0.51070 0.29793 0.50908 0.27999 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 O 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 -0.242735 -0.109621 0.365910 -0.174273 -0.453852 -0.457693 -0.352725 -0.399057 -0.405454 -0.790179 -0.029941 -0.708501 -0.706419 0.231703 0.205843 0.198450 0.194286 0.205252 0.210306 0.203899 0.215374 0.195279 0.193493 0.222040 0.211825 0.217318 0.242535 0.208491 0.216877 0.221880 0.211409 0.255986 0.191366 0.210928 0.00000 4.60521315e-01 3.25489943e-01 -4.60514632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1705 0.8273 -1.1705 1.8506 -78.7541 -81.5102 -81.9916 -4.0713 0.4924 0.1718 1.9979 -0.7582 -1.2396 -4.0713 0.4924 0.1718 0.2886 -17.7770 5.1782 10.1393 -0.0697 -0.2114 5.2429 -4.4836 1.0492 -1.1943 -1677.8215 -843.4384 -642.2188 10.3117 10.0619 1.7924 6.6523 0.9199 4.1099 -427.0800 -391.9552 -247.3330 0.9443 4.2580 2.0315 0 -560.9245942 4.191E-9 1.149E-5 1.4853536,-0.5637068,-0.9216467,-3.026949,0.3660803,0.1277033 C01 [X(C11H21N1O1)] 0.4605213 0.3254899 -0.4605146 @ -0.000009808 -0.000000023 0.000006044 0.000000088 -0.000004869 0.000006165 0.000017738 -0.000011493 0.000010923 -0.000003831 0.000016290 0.000012442 0.000001992 -0.000012131 -0.000003335 -0.000003809 -0.000002789 0.000010693 0.000002235 -0.000006347 0.000013338 0.000000688 -0.000004240 -0.000005718 -0.000009553 -0.000000165 -0.000011089 0.000015008 -0.000006096 -0.000008374 -0.000016252 0.000009026 -0.000008530 0.000008127 -0.000001255 -0.000019972 -0.000001620 0.000019507 -0.000015238 -0.000005395 -0.000016848 0.000014834 0.000008836 -0.000008842 -0.000010960 0.000014347 -0.000014277 0.000000164 0.000004264 -0.000014545 0.000013961 -0.000006041 -0.000004385 0.000021871 -0.000008384 0.000001790 0.000028581 -0.000016011 0.000006155 0.000017424 -0.000001274 0.000016924 -0.000000429 0.000002102 -0.000001017 -0.000002849 -0.000012333 0.000011119 0.000013914 -0.000010884 0.000016872 0.000016619 0.000016009 -0.000014398 -0.000005882 0.000010242 -0.000022703 0.000003717 0.000007925 -0.000013462 0.000005067 0.000003085 0.000000573 -0.000008939 0.000004820 0.000007798 -0.000025853 0.000000465 0.000012373 -0.000022054 0.000010089 -0.000001855 -0.000018108 -0.000009512 0.000012559 -0.000001506 -0.000002661 0.000013973 -0.000015202 -0.000010695 0.000016778 -0.000011720 162.12379999999996 AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000289911 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3432.inp" -scrdir="/scratch/" chk=000289911-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289911 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 16 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 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 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 (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| 0.000110 0.000039 0.010924 0.003543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.8859716422 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545380 0.000000 2.370701 1.533418 0.000000 2.417592 2.418273 1.585758 0.000000 3.760085 2.538229 1.551032 2.559068 0.000000 3.661927 3.395658 2.626546 1.550201 2.749271 0.000000 1.465506 2.329833 2.474274 1.555287 3.712221 2.578449 0.000000 4.210107 3.008499 2.602705 3.059520 1.549988 2.563459 3.952280 0.000000 3.947843 3.257516 2.949652 2.558280 2.581514 1.545633 3.220914 1.558320 0.000000 3.025276 2.577901 1.549314 2.565891 2.559718 3.828588 3.373745 3.964531 4.431181 0.000000 2.381875 1.503436 2.625234 3.810959 3.431104 4.868316 3.620037 4.056808 4.625687 3.019522 0.000000 3.797012 2.508320 3.183157 4.640577 3.303663 5.435868 4.829350 3.907745 4.934500 3.532153 1.544319 0.000000 2.809746 2.467736 3.917100 4.784834 4.722480 5.741780 4.132888 4.983120 5.326057 4.459442 1.544382 2.528835 0.000000 3.038481 3.265318 2.195967 1.106083 3.173665 2.177149 2.192036 3.934210 3.488795 2.511126 4.490004 5.331849 5.556830 0.000000 4.292041 2.895818 2.200729 3.533058 1.104145 3.850766 4.551849 2.187960 3.521318 2.781989 3.302097 2.712688 4.656484 4.082303 0.000000 4.469229 3.465877 2.145385 2.756408 1.109217 2.753713 4.184179 2.185855 2.975738 2.742787 4.391799 4.273578 5.747722 3.039489 1.765265 0.000000 4.531530 4.132431 3.031700 2.190762 2.801554 1.108323 3.516417 2.806873 2.183160 3.975023 5.518515 5.897674 6.564186 2.403830 3.861259 2.370774 0.000000 4.057853 4.136794 3.558014 2.182302 3.851194 1.108633 2.719170 3.527508 2.193162 4.682552 5.638131 6.363658 6.335264 2.602695 4.949882 3.829749 1.773328 0.000000 2.064010 3.276900 3.309944 2.237732 4.640052 3.269777 1.103598 4.989300 4.170593 3.849131 4.394877 5.712518 4.826962 2.380358 5.479939 4.967787 4.094064 3.146667 0.000000 2.118549 2.747781 3.143025 2.210637 4.081527 2.592384 1.108907 3.886994 2.872154 4.307077 4.073940 5.199725 4.313683 3.023025 4.956859 4.630942 3.675534 2.503100 1.809520 0.000000 4.220714 2.887373 3.019672 3.698293 2.182868 3.411837 4.253203 1.104711 2.185903 4.385702 3.671454 3.372627 4.374347 4.677013 2.426870 3.076680 3.842808 4.284059 5.348837 4.078249 0.000000 5.300960 4.081685 3.516754 3.928817 2.169492 3.173785 4.967221 1.107689 2.204486 4.714943 5.031265 4.650580 5.988210 4.669320 2.582039 2.399688 3.083192 4.085139 5.964089 4.877137 1.779165 0.000000 4.996839 4.344721 4.017357 3.516483 3.446836 2.188404 4.158756 2.205456 1.106391 5.457887 5.679190 5.883286 6.302044 4.333857 4.326376 3.659288 2.539162 2.497734 5.022489 3.658665 2.785154 2.362471 0.000000 3.471431 2.950482 3.165821 2.775318 3.165620 2.169894 2.864049 2.185268 1.105770 4.701224 4.281339 4.780684 4.684701 3.828336 4.000926 3.800063 3.088091 2.530546 3.850905 2.237868 2.311069 3.015387 1.777392 0.000000 3.659152 2.934127 2.216399 3.549358 2.816707 4.700229 4.280930 4.278851 5.056005 1.105424 2.866746 2.991064 4.379814 3.601483 2.584765 3.099742 4.803539 5.635022 4.825027 5.146751 4.532346 4.946155 6.072473 5.313339 0.000000 3.894038 3.522155 2.191747 2.793121 2.826552 3.849374 3.905822 4.272637 4.684855 1.105655 4.105623 4.480001 5.551537 2.378436 3.141733 2.550991 3.704356 4.676230 4.255458 4.842607 4.908692 4.842021 5.603041 5.160217 1.782021 0.000000 2.670092 2.784688 2.193500 2.807822 3.519877 4.286276 3.167899 4.785654 5.017811 1.105102 3.099205 3.982586 4.335956 2.609902 3.796638 3.758272 4.582894 4.957747 3.381086 4.217558 5.131151 5.637394 6.076305 5.112167 1.793742 1.790940 0.000000 2.547323 2.156238 2.880828 4.037580 3.915016 5.321955 3.857476 4.831118 5.361804 2.691670 1.113392 2.182284 2.172923 4.468101 3.762807 4.705666 5.892236 6.068725 4.412414 4.541795 4.611772 5.782521 6.452604 5.101531 2.450355 3.782898 2.498329 0.000000 4.549847 3.446535 4.229474 5.673827 4.388979 6.522716 5.729452 4.960151 5.992004 4.389374 2.169514 1.104885 2.667918 6.330179 3.709208 5.327165 7.000525 7.426131 6.550742 6.093467 4.329896 5.653609 6.920389 5.763454 3.707999 5.352187 4.708973 2.565724 0.000000 4.129294 2.696263 3.412423 4.745269 3.176262 5.242220 4.968598 3.347159 4.448181 4.143616 2.191589 1.105180 2.853462 5.583109 2.631666 4.220348 5.724091 6.162923 5.964949 5.122935 2.588641 4.012831 5.280090 4.272365 3.752358 5.011166 4.710677 3.101508 1.787855 0.000000 4.213275 2.899006 3.019166 4.594192 2.930166 5.388656 5.096060 3.863766 5.046849 3.059085 2.221155 1.102955 3.505710 5.128215 2.117985 3.714727 5.652680 6.402006 5.942002 5.602966 3.574204 4.463159 5.982853 5.127390 2.305432 3.852232 3.706712 2.500163 1.781220 1.795015 0.000000 2.402658 2.705592 4.144767 4.693659 5.200526 5.735708 3.728494 5.454311 5.505740 4.658174 2.191004 3.494300 1.100917 5.399832 5.324626 6.158472 6.642917 6.165387 4.234352 3.902071 4.967912 6.523453 6.485240 4.769226 4.783284 5.723830 4.307645 2.523196 3.703769 3.843551 4.369304 0.000000 3.776030 3.436080 4.778100 5.775651 5.520320 6.785105 5.165300 5.873708 6.358291 5.088094 2.186172 2.772425 1.105866 6.478088 5.275982 6.534336 7.558387 7.415149 5.788709 5.401693 5.206485 6.820868 7.328130 5.750608 4.808997 6.191459 4.926417 2.503908 2.449150 3.240661 3.739203 1.796846 0.000000 3.282503 2.723033 4.210867 4.996577 4.753305 5.680830 4.368814 4.671160 4.991408 5.053048 2.185195 2.766734 1.105442 5.911890 4.715914 5.838548 6.542645 6.248574 5.189059 4.285685 3.893495 5.626497 5.855444 4.253816 5.013409 6.099236 5.089158 3.093887 2.968684 2.644002 3.827578 1.788546 1.796555 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,9,8,6,5,7,11,4,3,2,1/E:(1,2)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s4;s1s4;s5;s6s8;s3;s2;s11;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1162582 0.6793382 0.6013470 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= 7260 NPrTT= 35847 LenC2= 7040 LenP2D= 24180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.43D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.615347348150 -560.708351368274 -0.093004020124 -560.918950453946 -0.210599085672 -560.917115784770 0.001834669176 -560.924137986939 -0.007022202169 -560.924909974454 -0.000771987516 -560.924928524806 -0.000018550352 -560.924931516503 -0.000002991698 -560.924567060137 0.000364456366 -560.924567855326 -0.000000795189 -560.924567837502 0.000000017824 -560.924567889203 -0.000000051701 -560.924567891347 -0.000000002143 -560.924567892478 -0.000000001131 -560.924567892504 -0.000000000027 -560.924567892495 0.000000000009 -560.924567892 16 5.579493929328e+02 -3.150767602347e+03 1.109007669879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283480. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.21D+02 2.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 2.12D+01 6.68D-01. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 1.95D-02 1.13D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 2.89D-06 1.35D-04. 42 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 1.88D-10 1.68D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 8.11D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.629 3.974 123.027 0.058 1.404 113.755 206.044 4.094 208.104 -2.470 4.141 187.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.800S 2018-04-13T01:08:10.000+02:00 -18.76620 -14.02121 -9.93352 -9.92965 -9.92155 -9.90055 -9.88984 -9.88837 -9.88299 -9.88271 -9.88153 -9.87942 -9.86667 -0.94254 -0.78057 -0.74847 -0.69152 -0.67464 -0.65202 -0.61426 -0.60665 -0.57473 -0.54058 -0.52830 -0.49062 -0.45929 -0.43659 -0.42630 -0.41399 -0.39997 -0.39298 -0.37397 -0.36637 -0.35532 -0.34876 -0.34340 -0.33377 -0.32921 -0.32702 -0.32076 -0.31090 -0.30440 -0.29995 -0.29502 -0.28885 -0.27196 -0.26163 -0.25573 -0.25262 -0.22374 -0.15412 0.01436 0.07216 0.08060 0.08403 0.09297 0.10417 0.10996 0.11388 0.12028 0.12726 0.13367 0.13986 0.14233 0.14354 0.14590 0.15863 0.16593 0.16867 0.17132 0.17339 0.18112 0.18549 0.18666 0.19771 0.20859 0.21011 0.21821 0.21881 0.22625 0.22982 0.23510 0.25444 0.26148 0.27043 0.27735 0.28623 0.28967 0.30170 0.31240 0.32529 0.32813 0.33236 0.34216 0.35310 0.35870 0.37149 0.37675 0.38571 0.39040 0.40099 0.40922 0.42375 0.42755 0.43389 0.46178 0.46820 0.47412 0.48229 0.49485 0.51395 0.52969 0.53979 0.57061 0.58994 0.61737 0.64179 0.67568 0.71540 0.75165 0.79094 0.81169 0.81776 0.87504 0.91053 0.91829 0.92354 0.94246 0.96426 0.97693 0.98761 1.00153 1.03297 1.04118 1.05821 1.07520 1.08436 1.10208 1.10912 1.12443 1.13755 1.14703 1.15932 1.16469 1.17964 1.20068 1.21027 1.21785 1.24742 1.25724 1.27195 1.29914 1.31898 1.34003 1.43313 1.44427 1.58753 1.62031 1.79555 22.45163 22.53504 22.55596 22.61505 22.63437 22.65345 22.66374 22.67555 22.68048 22.69637 22.73354 31.55238 41.54050 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 O 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 -0.242734 -0.109583 0.365955 -0.174199 -0.453706 -0.457603 -0.352715 -0.399094 -0.405479 -0.790175 -0.030085 -0.708507 -0.706405 0.231673 0.205799 0.198407 0.194252 0.205210 0.210299 0.203874 0.215366 0.195282 0.193498 0.222019 0.211819 0.217312 0.242526 0.208529 0.216873 0.221887 0.211423 0.255999 0.191363 0.210920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.242734 -0.109583 0.365955 0.057475 -0.049501 -0.058141 0.061458 0.011553 0.010038 -0.118517 0.178444 -0.058324 -0.048123 0.00000 -4.56668768e-01 3.57219706e-01 4.40152818e-01 1.36629184e+02 3.97428164e+00 1.23027320e+02 5.79460710e-02 1.40392690e+00 1.13755218e+02 -31.8954 -22.8263 -16.1730 -0.0008 -0.0007 -0.0005 55.8753 75.2538 127.3067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.7292 75.2294 127.2831 161.0357 177.7414 208.1359 211.5419 226.9853 243.0616 259.0446 275.3707 320.4770 341.5010 354.9992 381.1703 434.2968 452.4504 475.6217 508.8589 581.0903 591.6166 624.2343 664.9884 750.2110 773.4991 810.4356 840.3350 863.8872 883.0968 889.4837 924.1586 925.6595 949.1392 961.9246 974.8648 987.2412 992.6959 1008.5909 1036.7021 1072.7778 1102.3822 1119.0785 1124.9747 1142.8547 1146.2082 1165.2095 1173.3532 1189.9149 1204.9751 1232.5612 1233.6974 1260.9833 1293.0112 1302.3826 1314.4284 1324.2813 1331.0503 1331.9742 1337.2675 1348.2833 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1.0999 1.0995 1.0985 1.0995 1.0983 0.0052 0.0085 0.0200 0.0489 0.0256 0.0393 0.0481 0.0323 0.0547 0.0952 0.0955 0.1588 0.1728 0.2081 0.2048 0.2892 0.3355 0.3782 0.4915 0.6892 0.5403 0.8074 0.8827 0.5253 0.7699 1.7978 1.0352 1.1797 1.0237 0.8779 0.8387 0.6357 0.8329 1.1988 1.1645 1.2060 1.4914 1.0508 1.0814 1.7587 1.5533 1.2380 1.7776 1.4715 1.5216 1.8571 1.5733 1.1492 1.1960 1.3820 1.4342 1.1777 1.4004 1.2974 1.4883 1.5216 1.3841 1.3834 1.3928 1.5040 1.5330 1.3528 1.3503 1.3746 1.3124 1.3322 1.3489 1.3321 1.3802 1.3710 1.3582 1.3485 1.3803 1.3918 1.3920 5.4685 5.5250 5.5240 5.4206 5.5487 5.4347 5.5786 5.4502 5.6486 5.7786 5.9158 5.9676 6.0111 6.0910 6.0927 6.1072 6.1294 6.1430 6.1531 6.1871 6.2805 0.0843 0.0456 1.0608 4.3250 0.5790 1.0100 0.0818 0.2013 2.1041 0.7297 0.9836 0.2200 2.4306 0.7710 2.6045 1.5125 1.6138 1.4280 0.5618 1.8453 1.2322 5.6391 2.9461 10.6782 6.0697 4.2489 2.8894 6.8290 4.5901 2.8706 4.8721 2.1200 0.2392 14.1981 3.7259 0.5706 22.4946 1.6939 2.4123 0.1039 3.6279 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