Gaussian 09 GINC-KIMIK2028 CBGUSER 000138572 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26610.inp" -scrdir="/scratch/" chk=000138572.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138572 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 9 7 8 10 7 13 14 8 15 16 17 18 19 20 11 12 21 22 23 24 25 26 27 28 29 30 1.4822 1.4382 1.4384 1.5313 1.5345 1.5257 1.5343 1.5311 1.5258 1.5272 1.0968 1.0952 1.5271 1.0934 1.0958 1.0963 1.0974 1.097 1.0966 1.5275 1.5275 1.0983 1.0948 1.0959 1.0959 1.0928 1.097 1.0932 1.0945 1.0965 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 11 11 12 4 4 4 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 1 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 3 4 5 6 9 6 9 9 7 8 10 8 10 10 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.6861 110.6842 106.7471 109.3464 107.7706 111.0798 111.0634 110.6854 109.3457 106.7358 107.7667 111.0912 110.689 111.0632 108.417 111.2754 111.9976 108.8674 108.6059 107.6041 109.1053 113.4683 111.1576 108.3602 106.8953 107.611 109.1111 111.5187 109.8927 110.1336 108.7797 107.3559 108.4257 110.9703 110.7856 108.8831 110.5817 107.1849 110.6259 110.6315 109.0946 110.5445 108.763 107.085 111.6255 110.7825 110.9121 108.5028 108.4876 106.3447 113.5256 109.2558 112.6281 106.185 108.8878 105.8842 112.6697 109.6218 112.2598 106.3907 108.6625 106.913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 6 6 6 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 7 7 7 8 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 12 12 12 21 21 21 3 3 3 11 11 11 21 21 21 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 6 9 7 8 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 11 12 21 11 12 21 11 12 21 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 22 23 24 22 23 24 22 23 24 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15.0009 -69.8336 50.4132 170.7886 50.4143 -69.8393 170.7913 54.2789 -65.4188 174.094 -64.8484 175.4539 54.9667 171.5007 51.803 -68.6842 -62.9176 176.1653 54.7185 54.6394 -66.2777 172.2756 178.506 57.5889 -63.8579 175.1707 -61.9836 55.5673 58.5754 -178.5788 -61.0279 -65.3005 57.5452 175.0961 -62.9238 175.1922 56.2663 54.6258 -67.2582 173.8159 178.5028 56.6187 -62.3072 54.2893 -65.2493 175.8089 -64.8367 175.6246 56.6829 171.4997 51.9611 -66.9806 178.5663 -60.3965 57.4588 -61.906 59.1312 176.9865 61.987 -176.9758 -59.1205 8.6869 131.4044 -111.1925 129.8817 -107.4008 10.0023 -113.228 9.4895 126.8926 8.6696 129.5089 -112.9753 132.6576 -106.503 11.0128 -111.6229 9.2164 126.7322 62.059 -179.6402 -62.2721 -60.8374 57.4635 174.8316 -178.1383 -59.8375 57.5306 -71.4663 170.267 51.6045 51.4268 -66.84 174.4975 169.7566 51.4898 -67.1727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5705 LenP2D= 19969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.24D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00385 0.00405 0.00432 0.00492 0.00664 0.01710 0.02163 0.02233 0.03359 0.03425 0.03659 0.03795 0.03946 0.04934 0.04976 0.05075 0.05100 0.05337 0.05385 0.05492 0.05517 0.05608 0.05668 0.05683 0.05713 0.06122 0.06543 0.07592 0.07611 0.07764 0.07827 0.08251 0.08398 0.09433 0.09588 0.10031 0.10844 0.12150 0.12449 0.15751 0.15956 0.15993 0.16000 0.16001 0.16014 0.16023 0.16040 0.16145 0.17387 0.18016 0.18723 0.18906 0.20167 0.25921 0.26396 0.27013 0.29060 0.29332 0.29661 0.29710 0.29881 0.30968 0.33480 0.33697 0.33955 0.33999 0.34023 0.34031 0.34075 0.34086 0.34119 0.34127 0.34141 0.34235 0.34257 0.34311 0.34339 0.34447 0.34498 0.34624 0.35043 0.35611 0.35985 RFO step: Lambda=-4.88937128D-08. 1 2 0.00089580 0.00000055 0.00000969 0.00000968 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 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 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 2.94509 2.85513 2.85040 2.93309 2.92214 2.94167 2.92172 2.92873 2.89369 2.94533 2.08843 2.09113 2.94652 2.08888 2.08399 2.08984 2.08678 2.08749 2.09316 2.92738 2.92402 2.09897 2.08901 2.08513 2.08718 2.09087 2.08858 2.08662 2.09047 2.08936 2.08448 1.90549 1.89460 1.85269 1.88422 1.78677 1.92194 1.98757 2.01539 1.88384 1.86585 1.80016 1.92086 1.99027 1.99161 1.88758 1.92236 1.91162 1.92903 1.93614 1.87735 1.90661 1.92338 1.88986 1.94030 1.92083 1.88213 1.90629 1.91686 1.88380 1.94283 1.93061 1.88245 1.88624 1.92218 1.90575 1.92875 1.94442 1.87665 1.95142 1.96755 1.84073 1.93337 1.88301 1.88210 1.91842 1.93748 1.92763 1.89861 1.88867 1.89199 1.94350 1.91244 1.96211 1.87493 1.88911 1.87857 1.94414 1.92095 1.93595 1.87574 1.89301 1.89222 0.43256 -1.29533 0.76511 2.89921 0.77407 -1.29184 2.88607 0.81440 -1.29538 2.92641 -1.22086 2.95254 0.89115 2.76658 0.65680 -1.40459 -1.23068 2.91599 0.86121 0.78479 -1.35172 2.87667 3.06588 0.92937 -1.12541 2.92227 -1.16912 0.88024 0.93057 3.12236 -1.11146 -1.31868 0.87311 2.92247 -1.23944 2.90849 0.86048 0.79092 -1.34434 2.89084 3.05487 0.91962 -1.12839 0.81424 -1.29425 2.93203 -1.22737 2.94732 0.89042 2.79259 0.68409 -1.37281 2.96585 -1.21599 0.88313 -1.27935 0.82199 2.92111 0.94875 3.05009 -1.13397 0.37044 2.49003 -1.70053 2.47607 -1.68753 0.40509 -1.72628 0.39331 2.48593 0.37562 2.48002 -1.71803 2.50195 -1.67683 0.40831 -1.69709 0.40731 2.49245 1.09363 -3.11777 -1.02968 -1.11685 0.95493 3.04302 3.10999 -1.10140 0.98668 -1.21953 2.98497 0.89094 0.98199 -1.09669 3.09246 3.03889 0.96020 -1.13383 -0.00007 0.00006 0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -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 -0.00018 -0.00015 0.00006 0.00002 0.00006 0.00003 0.00002 0.00002 0.00008 -0.00001 -0.00002 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00017 0.00015 0.00019 0.00014 -0.00019 -0.00003 -0.00010 0.00001 0.00013 0.00016 -0.00010 0.00000 -0.00009 -0.00007 0.00014 -0.00028 0.00004 0.00003 0.00000 0.00006 0.00003 -0.00021 0.00005 0.00003 0.00007 0.00004 0.00004 -0.00021 0.00008 -0.00002 0.00007 0.00003 0.00016 -0.00026 0.00003 -0.00004 0.00003 0.00008 0.00008 0.00001 -0.00005 -0.00001 -0.00005 0.00001 -0.00004 -0.00006 0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00004 -0.00001 0.00009 -0.00155 0.00089 0.00104 0.00101 0.00103 0.00087 0.00093 0.00081 0.00086 0.00092 0.00055 0.00060 0.00066 0.00065 0.00070 0.00076 0.00078 0.00086 0.00091 0.00107 0.00115 0.00120 0.00091 0.00100 0.00104 -0.00031 -0.00025 -0.00026 -0.00038 -0.00032 -0.00033 -0.00025 -0.00020 -0.00021 0.00072 0.00085 0.00089 0.00098 0.00111 0.00115 0.00081 0.00094 0.00098 0.00089 0.00100 0.00104 0.00064 0.00075 0.00079 0.00083 0.00094 0.00098 0.00116 0.00109 0.00114 0.00121 0.00114 0.00119 0.00107 0.00100 0.00104 -0.00138 -0.00163 -0.00156 -0.00163 -0.00187 -0.00180 -0.00152 -0.00177 -0.00170 -0.00147 -0.00172 -0.00163 -0.00170 -0.00194 -0.00186 -0.00159 -0.00183 -0.00175 0.00023 0.00024 0.00022 0.00017 0.00017 0.00016 0.00019 0.00019 0.00018 -0.00018 -0.00017 -0.00024 -0.00008 -0.00006 -0.00014 -0.00013 -0.00012 -0.00019 -0.00021 0.00019 0.00021 0.00001 -0.00002 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00009 0.00004 0.00009 -0.00011 0.00002 0.00005 -0.00001 -0.00005 -0.00001 -0.00008 0.00011 0.00004 0.00003 -0.00004 -0.00005 0.00002 0.00007 -0.00003 0.00008 -0.00013 -0.00001 0.00007 0.00003 -0.00005 0.00008 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00011 0.00006 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00007 0.00015 0.00005 0.00014 -0.00004 -0.00005 -0.00005 -0.00004 0.00004 -0.00009 0.00003 -0.00001 0.00002 -0.00003 0.00008 0.00001 0.00000 -0.00004 0.00000 0.00006 -0.00003 0.00014 -0.00007 -0.00022 -0.00010 -0.00018 -0.00005 -0.00006 0.00002 0.00000 0.00010 0.00007 0.00005 0.00015 0.00009 0.00007 0.00017 0.00022 0.00017 0.00030 0.00008 0.00003 0.00016 0.00005 0.00000 0.00013 0.00001 -0.00014 -0.00013 0.00005 -0.00010 -0.00008 0.00014 -0.00001 0.00001 0.00016 0.00011 0.00018 0.00005 0.00000 0.00006 0.00012 0.00007 0.00013 0.00002 -0.00007 0.00003 0.00011 0.00001 0.00011 0.00000 -0.00010 0.00000 -0.00016 -0.00016 -0.00017 -0.00013 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00008 -0.00006 -0.00010 -0.00010 -0.00007 -0.00011 -0.00008 -0.00005 -0.00009 -0.00012 -0.00006 -0.00004 -0.00018 -0.00012 -0.00010 -0.00018 -0.00012 -0.00009 -0.00012 -0.00012 0.00000 0.00001 0.00000 0.00013 -0.00009 -0.00010 0.00002 0.00012 0.00011 0.00018 0.00000 -0.00002 0.00005 0.00016 0.00015 0.00021 -0.00022 0.00002 0.00006 0.00008 0.00000 0.00000 0.00002 0.00000 0.00004 0.00007 -0.00002 0.00000 0.00011 0.00004 -0.00003 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00008 0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00027 0.00024 0.00010 0.00019 -0.00010 -0.00012 -0.00009 0.00005 0.00013 0.00011 -0.00012 -0.00007 0.00001 -0.00004 0.00020 -0.00033 -0.00002 0.00004 0.00007 0.00004 0.00015 -0.00035 0.00003 0.00008 0.00009 0.00000 0.00016 -0.00026 0.00005 -0.00002 0.00005 0.00000 0.00024 -0.00028 -0.00009 0.00000 0.00006 0.00005 0.00005 -0.00003 -0.00009 -0.00008 0.00010 0.00006 0.00010 -0.00010 -0.00001 -0.00006 -0.00002 0.00009 -0.00009 0.00000 0.00000 0.00005 -0.00004 0.00009 -0.00005 -0.00004 -0.00006 0.00005 0.00005 0.00006 -0.00141 0.00081 0.00082 0.00091 0.00085 0.00081 0.00086 0.00084 0.00086 0.00103 0.00062 0.00064 0.00081 0.00074 0.00076 0.00093 0.00099 0.00102 0.00120 0.00116 0.00118 0.00137 0.00096 0.00099 0.00118 -0.00030 -0.00039 -0.00039 -0.00032 -0.00042 -0.00042 -0.00011 -0.00020 -0.00020 0.00087 0.00095 0.00106 0.00104 0.00112 0.00122 0.00093 0.00101 0.00111 0.00092 0.00093 0.00108 0.00074 0.00075 0.00090 0.00082 0.00084 0.00099 0.00100 0.00093 0.00097 0.00108 0.00102 0.00106 0.00096 0.00089 0.00093 -0.00146 -0.00168 -0.00166 -0.00172 -0.00194 -0.00191 -0.00160 -0.00183 -0.00180 -0.00158 -0.00177 -0.00167 -0.00187 -0.00206 -0.00196 -0.00177 -0.00195 -0.00185 0.00011 0.00011 0.00022 0.00018 0.00018 0.00029 0.00009 0.00009 0.00020 -0.00005 -0.00005 -0.00006 -0.00008 -0.00008 -0.00009 0.00003 0.00003 0.00002 2.94487 2.85515 2.85046 2.93317 2.92215 2.94167 2.92174 2.92872 2.89373 2.94539 2.08841 2.09112 2.94662 2.08892 2.08396 2.08988 2.08673 2.08748 2.09313 2.92742 2.92410 2.09901 2.08904 2.08512 2.08716 2.09090 2.08855 2.08663 2.09049 2.08933 2.08447 1.90576 1.89484 1.85280 1.88442 1.78667 1.92182 1.98748 2.01544 1.88397 1.86596 1.80004 1.92079 1.99027 1.99156 1.88778 1.92203 1.91160 1.92907 1.93620 1.87739 1.90676 1.92302 1.88989 1.94038 1.92092 1.88213 1.90645 1.91661 1.88386 1.94281 1.93066 1.88245 1.88648 1.92191 1.90567 1.92875 1.94448 1.87671 1.95147 1.96752 1.84064 1.93329 1.88311 1.88216 1.91852 1.93738 1.92762 1.89856 1.88865 1.89207 1.94341 1.91244 1.96211 1.87498 1.88907 1.87866 1.94409 1.92090 1.93589 1.87579 1.89307 1.89229 0.43116 -1.29452 0.76593 2.90012 0.77492 -1.29104 2.88693 0.81524 -1.29452 2.92745 -1.22025 2.95318 0.89196 2.76732 0.65756 -1.40366 -1.22969 2.91701 0.86241 0.78594 -1.35054 2.87805 3.06685 0.93036 -1.12424 2.92197 -1.16951 0.87985 0.93025 3.12194 -1.11188 -1.31879 0.87291 2.92227 -1.23857 2.90944 0.86154 0.79196 -1.34322 2.89207 3.05580 0.92062 -1.12728 0.81516 -1.29332 2.93311 -1.22663 2.94807 0.89132 2.79341 0.68493 -1.37182 2.96685 -1.21506 0.88410 -1.27827 0.82301 2.92217 0.94971 3.05098 -1.13305 0.36898 2.48835 -1.70219 2.47435 -1.68947 0.40318 -1.72788 0.39148 2.48413 0.37403 2.47825 -1.71969 2.50008 -1.67889 0.40635 -1.69886 0.40536 2.49060 1.09374 -3.11765 -1.02945 -1.11668 0.95511 3.04331 3.11008 -1.10131 0.98689 -1.21959 2.98491 0.89087 0.98191 -1.09677 3.09237 3.03892 0.96023 -1.13381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.004633 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.211997e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 9 7 8 10 7 13 14 8 15 16 17 18 19 20 11 12 21 22 23 24 25 26 27 28 29 30 1.5585 1.5109 1.5084 1.5521 1.5463 1.5567 1.5461 1.5498 1.5313 1.5586 1.1051 1.1066 1.5592 1.1054 1.1028 1.1059 1.1043 1.1047 1.1077 1.5491 1.5473 1.1107 1.1055 1.1034 1.1045 1.1064 1.1052 1.1042 1.1062 1.1056 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 11 11 12 4 4 4 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 1 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 3 4 5 6 9 6 9 9 7 8 10 8 10 10 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 109.1767 108.5528 106.1516 107.9581 102.3745 110.1191 113.8794 115.4733 107.9364 106.9051 103.1415 110.0573 114.0339 114.1106 108.1502 110.1431 109.5276 110.5253 110.9324 107.5645 109.2404 110.2015 108.2812 111.1709 110.0555 107.8382 109.2223 109.8282 107.9339 111.3158 110.6159 107.8565 108.0735 110.133 109.1916 110.5093 111.4071 107.5243 111.8082 112.7324 105.4661 110.7741 107.8887 107.8366 109.9173 111.0092 110.4452 108.7825 108.2128 108.403 111.3544 109.5748 112.4205 107.4257 108.238 107.6344 111.3909 110.0622 110.9219 107.4719 108.4616 108.4164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 6 6 6 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 2 2 2 7 7 7 8 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 12 12 12 21 21 21 3 3 3 11 11 11 21 21 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 6 9 7 8 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 11 12 21 11 12 21 11 12 21 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 22 23 24 22 23 24 22 23 24 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 24.7841 -74.2171 43.8375 166.1123 44.3511 -74.0172 165.3597 46.6615 -74.22 167.6712 -69.9503 169.1682 51.0594 158.5133 37.6318 -80.477 -70.5128 167.0741 49.3435 44.9649 -77.4481 164.8212 175.6622 53.2492 -64.4814 167.4339 -66.9856 50.4339 53.3178 178.8983 -63.6821 -75.5547 50.0258 167.4454 -71.0149 166.6441 49.3019 45.3162 -77.0248 165.633 175.0312 52.6902 -64.652 46.6528 -74.1553 167.993 -70.323 168.8689 51.0173 160.0034 39.1953 -78.6564 169.9309 -69.6711 50.5996 -73.3014 47.0966 167.3674 54.3593 174.7573 -64.9719 21.2246 142.6683 -97.4334 141.8682 -96.6882 23.2101 -98.9087 22.535 142.4333 21.5213 142.0947 -98.4358 143.3513 -96.0754 23.3942 -97.2362 23.3372 142.8067 62.6605 -178.6348 -58.9961 -63.991 54.7137 174.3523 178.1895 -63.1058 56.5329 -69.874 171.0261 51.047 56.2641 -62.8358 177.1851 174.1154 55.0154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482244 0.000000 1.438190 2.402397 0.000000 2.402506 1.438359 2.522909 0.000000 2.383775 2.906129 1.531284 2.494167 0.000000 2.425975 2.749905 1.534519 2.480856 2.527818 0.000000 2.749928 2.425957 2.480881 1.534345 1.527187 2.994805 0.000000 2.906004 2.383609 2.494182 1.531130 2.901762 1.527141 2.527720 0.000000 2.394934 3.728814 1.525741 4.046561 2.520335 2.517278 3.843427 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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 1.13266 0.85887 0.97712 0.94860 0.82419 1.25495 1.23919 0.18951 0.37397 0.39265 1.13268 0.85888 0.97987 0.93630 0.82913 1.18243 1.30367 0.20609 0.35937 0.39714 1.17439 0.81381 0.74751 0.45829 0.89321 0.81353 0.84059 -0.05447 -0.09381 -0.04161 1.17440 0.81387 0.74940 0.43549 0.89290 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3.4401 -70.0066 -76.2696 -74.9507 1.8302 -1.9168 3.2871 3.7357 -2.5273 -1.2084 1.8302 -1.9168 3.2871 14.8008 -3.9632 8.7402 3.3328 -0.3433 4.7105 2.7801 1.2593 -1.1173 1.9301 -1799.9945 -509.8468 -390.5646 -7.0937 -14.9753 -3.7887 -6.8695 1.8925 -2.4651 -397.5700 -369.4581 -148.0054 -1.7486 -9.0276 0.4524 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 0 152.1058 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558473 0.000000 1.510872 2.501699 0.000000 2.489966 1.508367 2.607799 0.000000 2.448781 3.036538 1.552126 2.531093 0.000000 2.472761 2.730341 1.546332 2.516448 2.539956 0.000000 2.718606 2.470223 2.519028 1.546107 1.558600 3.070795 0.000000 3.033453 2.456957 2.532075 1.549815 2.825634 1.559230 2.536919 0.000000 2.390392 3.791671 1.556664 4.152182 2.605468 2.623910 3.906410 3.964721 0.000000 3.768760 2.381225 4.130014 1.531273 3.926919 3.887818 2.581416 2.585656 5.662204 0.000000 3.797553 5.057887 2.571892 5.053864 3.043732 3.292431 4.567243 4.611278 1.549105 6.581015 0.000000 2.951289 4.246033 2.584367 4.915468 3.980677 3.062046 5.075828 4.539814 1.547323 6.336637 2.548385 0.000000 2.810737 3.664455 2.193594 3.406938 1.105150 3.495470 2.204193 3.906466 2.707704 4.708177 3.067878 4.201406 0.000000 3.411369 3.909019 2.186739 3.119795 1.106577 2.704453 2.210455 2.973163 3.022609 4.443449 2.920419 4.392260 1.784371 0.000000 3.432059 3.819504 2.189417 3.408835 2.933296 1.105389 3.725515 2.213145 2.837927 4.738397 2.966282 3.281453 3.847552 2.681991 0.000000 2.600333 2.832137 2.162671 3.078344 3.471673 1.102801 3.915120 2.196979 2.892435 4.291444 3.780591 2.748252 4.323511 3.765626 1.784629 0.000000 3.807621 3.426161 3.409809 2.184812 2.214806 3.720454 1.105896 2.921913 4.761054 2.784030 5.161481 5.993025 2.809718 2.390208 4.171809 4.663809 0.000000 2.825736 2.592779 3.089881 2.159007 2.204695 3.919835 1.104276 3.468668 4.309802 2.846160 5.123829 5.468949 2.371696 3.052613 4.674569 4.625284 1.786438 0.000000 3.664579 2.819866 3.408330 2.191058 3.906304 2.204174 3.491980 1.104654 4.746833 2.704295 5.466225 5.029638 4.969602 4.063754 2.803561 2.361861 3.834158 4.318491 0.000000 3.904673 3.415395 3.122946 2.181156 2.972336 2.217844 2.695572 1.107650 4.488121 2.986886 4.804650 5.241462 4.063077 2.745075 2.399425 3.053217 2.661520 3.755787 1.784380 0.000000 2.459482 3.990300 2.139875 4.509017 2.823003 3.514561 4.046098 4.669479 1.110726 5.955921 2.165752 2.163511 2.509357 3.449467 3.866686 3.781351 4.955658 4.171767 5.495182 5.216523 0.000000 4.629866 3.363052 4.702431 2.172589 4.291365 4.286143 2.944474 2.797208 6.258967 1.105454 6.975497 7.017961 5.132362 4.561431 4.945888 4.820214 2.726332 3.390761 2.881935 2.791740 6.637056 0.000000 4.026018 2.705422 4.608789 2.184905 4.238501 4.684360 2.758727 3.538018 6.078216 1.103403 7.061576 6.835466 4.806419 4.888206 5.580325 5.097341 2.961574 2.589754 3.767830 3.922206 6.178802 1.795828 0.000000 4.060891 2.531111 4.583961 2.178590 4.706668 4.130480 3.521793 2.887363 6.059618 1.104488 7.090179 6.481470 5.525540 5.246844 5.030835 4.263187 3.840425 3.767923 2.587953 3.478728 6.413280 1.790290 1.790775 0.000000 4.239836 5.291801 2.860964 5.123800 3.409115 3.027758 4.832467 4.355492 2.207303 6.615882 1.106439 2.846307 3.730876 3.031548 2.366005 3.508297 5.313930 5.572628 5.112201 4.434949 3.100848 6.896332 7.245497 7.063171 0.000000 4.561023 5.939725 3.524325 6.082304 4.058865 4.267546 5.588535 5.660950 2.183689 7.613060 1.105227 2.743888 3.904922 3.978346 3.923922 4.589356 6.211414 6.050004 6.466092 5.892260 2.513186 8.052796 8.057387 8.086868 1.782738 0.000000 4.101862 5.275318 2.847103 5.060151 2.711649 3.721212 4.262028 4.778666 2.218953 6.542532 1.104193 3.524149 2.529528 2.423278 3.408759 4.434758 4.701714 4.783815 5.757054 4.794121 2.512350 6.847148 6.935721 7.202441 1.791134 1.783305 0.000000 3.546731 4.588334 2.935814 5.081375 4.354652 2.847160 5.415821 4.372378 2.206027 6.470200 2.784404 1.106228 4.783134 4.561017 2.818282 2.393057 6.235199 5.984326 4.724198 5.008049 3.097475 7.046388 7.121686 6.538086 2.633167 3.042320 3.833923 0.000000 3.850917 5.240485 3.532297 5.956167 4.784738 4.130126 5.985706 5.624453 2.188696 7.386613 2.816689 1.105643 4.809247 5.159637 4.229185 3.833618 6.898417 6.299290 6.131539 6.280388 2.464920 8.082063 7.827332 7.548424 3.245167 2.557320 3.804662 1.783431 0.000000 2.566442 3.742754 2.780024 4.703404 4.256881 3.232218 5.073707 4.522161 2.197706 5.993962 3.513382 1.103057 4.507209 4.869425 3.754750 2.686105 6.082251 5.336852 4.875692 5.396113 2.542134 6.797253 6.431960 6.008074 3.839565 3.778442 4.383396 1.792567 1.791582 0.000000 1.8736648 0.6617217 0.6239999 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5688 LenP2D= 19805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.44D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.205856460178 -541.304833853557 -0.098977393379 -541.501060729430 -0.196226875873 -541.501985323409 -0.000924593979 -541.505438333962 -0.003453010553 -541.505468834062 -0.000030500099 -541.505479191950 -0.000010357888 -541.505481223873 -0.000002031923 -541.505488189816 -0.000006965943 -541.505488339663 -0.000000149847 -541.505488327682 0.000000011981 -541.505488352511 -0.000000024829 -541.505488354733 -0.000000002221 -541.505488354817 -0.000000000084 -541.505488354834 -0.000000000017 -541.505488354829 0.000000000005 -541.505488355 16 5.396673422263e+02 -2.904294964599e+03 1.002354458536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.54829965e-02 1.06260207e+00 -8.32797549e-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 8 8 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 -0.027675140 -0.018199739 0.026195682 0.032324524 -0.030136543 0.013370627 -0.013981238 0.025979903 -0.019680741 0.020412745 0.024976584 -0.021174657 0.000266406 0.010887987 -0.002362149 0.003741521 -0.004798036 -0.008230749 0.005366014 0.003713636 0.004982169 0.006489823 0.005016065 -0.008066890 -0.003928743 -0.010868510 -0.000414806 0.002190903 -0.011725735 0.008902866 -0.011733479 0.005758284 0.004636680 -0.011276687 -0.006820786 0.002903966 -0.007124441 -0.001351452 0.003486377 -0.006136212 0.001976956 -0.003905632 -0.008111827 0.003803116 0.000659925 -0.007349549 -0.002997256 0.003385213 0.005839563 0.001542209 -0.003723181 0.006454459 -0.002813722 0.002826223 0.006767290 -0.003103396 0.000539338 0.004733254 0.005270964 -0.002228763 0.001385406 0.002898549 0.007026428 -0.001032639 0.004565530 -0.003619109 0.002357798 0.002252076 0.005663663 0.001182798 -0.005077405 -0.004008221 0.003271480 -0.001508292 -0.006391801 -0.006455868 -0.001304042 0.001194696 0.002993004 0.006205689 0.000870132 0.001244833 -0.000455347 -0.006406260 -0.006986613 -0.000428554 0.001632633 0.004770615 -0.003258733 0.001936340 0.032324524 0.009874160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.525033686416 -541.525053452452 -0.000019766036 -541.525053487945 -0.000000035493 -541.525053614517 -0.000000126572 -541.525053645364 -0.000000030847 -541.525053656808 -0.000000011444 -541.525053657313 -0.000000000505 -541.525053657328 -0.000000000015 -541.525053657328 0.000000000000 -541.525053657 9 5.387428566205e+02 -2.872125138791e+03 9.869566060394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.788171 -18.787132 -9.955352 -9.951852 -9.907129 -9.896712 -9.896436 -9.895591 -9.895164 -9.889664 -9.887261 -9.875425 -0.969679 -0.827692 -0.758128 -0.708746 -0.677103 -0.663038 -0.613077 -0.608295 -0.561437 -0.550142 -0.506131 -0.455332 -0.433831 -0.429893 -0.420456 -0.397104 -0.390765 -0.370008 -0.367056 -0.363033 -0.349561 -0.344434 -0.341256 -0.330394 -0.322973 -0.312537 -0.306728 -0.304347 -0.294301 -0.287789 -0.273153 -0.270741 -0.260563 -0.244358 -0.166868 -0.057367 0.058225 0.071849 0.086979 0.097082 0.101766 0.109706 0.116700 0.122957 0.124322 0.127376 0.130739 0.136955 0.145437 0.158126 0.163696 0.169435 0.170887 0.176031 0.179923 0.190027 0.193614 0.197587 0.204449 0.216094 0.218997 0.230242 0.236971 0.245631 0.262502 0.271731 0.277792 0.289543 0.299304 0.309929 0.313471 0.337725 0.340905 0.347783 0.360434 0.366609 0.376086 0.379883 0.398833 0.403605 0.412440 0.422680 0.443006 0.456972 0.468093 0.472126 0.493086 0.515001 0.535047 0.554432 0.565103 0.579769 0.618138 0.665365 0.706293 0.724590 0.753040 0.787036 0.824245 0.851953 0.876149 0.906620 0.921571 0.927310 0.948803 0.969223 0.984466 1.000700 1.015796 1.029708 1.050850 1.062760 1.083703 1.097385 1.114724 1.123739 1.132811 1.154282 1.177189 1.180309 1.196728 1.203530 1.238465 1.244167 1.249390 1.298893 1.321535 1.405668 1.469950 1.556653 1.642252 1.880583 22.428604 22.570609 22.597754 22.614889 22.635759 22.644661 22.649015 22.685580 22.699123 22.719662 41.508035 41.560486 29.118049 29.117782 15.959493 15.959179 15.958520 15.956627 15.956807 15.956331 15.956452 15.955282 15.956883 15.956627 2.438910 2.489973 1.521667 1.530933 1.392385 1.621351 1.349463 1.555138 1.354497 1.503772 1.437324 1.304157 1.066475 1.559280 1.097882 1.172323 1.141372 1.143412 1.071973 1.196146 1.234450 1.167872 1.037233 1.354562 1.240661 1.630199 1.267305 1.547162 1.262252 1.208016 1.934184 1.465459 1.519802 2.154311 2.591496 3.352205 1.710930 1.217167 1.354733 1.120001 1.201593 1.524098 1.598279 1.138090 1.145237 1.156970 1.065908 1.168631 1.154550 1.227162 1.050305 1.247670 1.252343 1.103255 1.212633 1.213649 1.279950 1.388525 1.299346 1.403322 1.196115 1.474185 1.315187 1.215599 1.138665 1.529346 1.733569 1.558804 1.524625 1.324343 1.696618 1.214578 1.307154 1.779910 2.207121 2.093032 2.097949 2.423574 2.120696 1.833694 2.419398 1.925864 2.397641 2.251990 2.508557 2.269546 1.923026 2.037063 1.869189 1.826768 2.082635 1.859278 2.008613 2.102943 2.094031 2.500940 2.163741 2.466281 2.647998 2.540978 2.965845 2.860820 2.819734 3.022068 3.019923 3.031875 3.060527 3.018543 2.965105 2.758432 2.707210 2.831284 2.695482 2.663929 2.726504 2.625355 2.669565 2.665293 2.719380 2.780889 2.788190 2.782636 2.928145 2.852530 2.759054 2.718206 2.713680 2.922194 3.046077 3.424762 5.327429 5.198650 57.420888 57.412298 57.407032 57.412351 57.388533 57.395707 57.399689 57.382360 57.390375 57.378030 105.838009 105.846021 5.387428566205D+02 PT1457.800S 2017-07-12T13:33:14.000+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 O O 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 -0.191698 -0.185569 0.448557 0.383832 -0.549454 -0.553362 -0.519506 -0.524825 -0.138326 -0.792223 -0.765152 -0.771470 0.243364 0.224100 0.216142 0.262326 0.206429 0.252349 0.239009 0.211075 0.236147 0.221468 0.234816 0.233907 0.223567 0.225600 0.237836 0.217981 0.214463 0.258615 0.00000 -9.89671 -9.89644 -9.89559 -9.89516 -9.88966 -9.88726 -9.87543 -0.96968 -0.82769 -0.75813 -0.70875 -0.67710 -0.66304 -0.61308 -0.60830 -0.56144 -0.55014 -0.50613 -0.45533 -0.43383 -0.42989 -0.42046 -0.39710 -0.39076 -0.37001 -0.36706 -0.36303 -0.34956 -0.34443 -0.34126 -0.33039 -0.32297 -0.31254 -0.30673 -0.30435 -0.29430 -0.28779 -0.27315 -0.27074 -0.26056 -0.24436 -0.16687 -0.05737 0.05823 0.07185 0.08698 0.09708 0.10177 0.10971 0.11670 0.12296 0.12432 0.12738 0.13074 0.13695 0.14544 0.15813 0.16370 0.16943 0.17089 0.17603 0.17992 0.19003 0.19361 0.19759 0.20445 0.21609 0.21900 0.23024 0.23697 0.24563 0.26250 0.27173 0.27779 0.28954 0.29930 0.30993 0.31347 0.33772 0.34090 0.34778 0.36043 0.36661 0.37609 0.37988 0.39883 0.40360 0.41244 0.42268 0.44301 0.45697 0.46809 0.47213 0.49309 0.51500 0.53505 0.55443 0.56510 0.57977 0.61814 0.66536 0.70629 0.72459 0.75304 0.78704 0.82425 0.85195 0.87615 0.90662 0.92157 0.92731 0.94880 0.96922 0.98447 1.00070 1.01580 1.02971 1.05085 1.06276 1.08370 1.09738 1.11472 1.12374 1.13281 1.15428 1.17719 1.18031 1.19673 1.20353 1.23846 1.24417 1.24939 1.29889 1.32153 1.40567 1.46995 1.55665 1.64225 1.88058 22.42860 22.57061 22.59775 22.61489 22.63576 22.64466 22.64901 22.68558 22.69912 22.71966 41.50803 41.56049 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 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 -18.78817 -18.78713 -9.95535 -9.95185 -9.90713 -9.89671 -9.89644 -9.89559 -9.89516 -9.88966 -9.88726 -9.87543 -0.96968 -0.82769 -0.75813 -0.70875 -0.67710 -0.66304 -0.61308 -0.60830 -0.56144 -0.55014 -0.50613 -0.45533 -0.43383 -0.42989 -0.42046 -0.39710 -0.39076 -0.37001 -0.36706 -0.36303 -0.34956 -0.34443 -0.34126 -0.33039 -0.32297 -0.31254 -0.30673 -0.30435 -0.29430 -0.28779 -0.27315 -0.27074 -0.26056 -0.24436 -0.16687 -0.05737 0.05823 0.07185 0.08698 0.09708 0.10177 0.10971 0.11670 0.12296 0.12432 0.12738 0.13074 0.13695 0.14544 0.15813 0.16370 0.16943 0.17089 0.17603 0.17992 0.19003 0.19361 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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 1.13281 0.85878 0.98683 0.95837 0.82710 1.24914 1.18105 0.23012 0.39321 0.39227 1.13283 0.85878 0.98987 0.94724 0.82849 1.13239 1.29317 0.23377 0.36521 0.41465 1.17454 0.81378 0.74783 0.48999 0.86905 0.80465 0.81298 -0.04086 -0.06322 -0.01868 1.17452 0.81384 0.75001 0.45749 0.87271 0.77979 0.83896 -0.03433 -0.00197 -0.01484 1.17428 0.81415 0.72196 0.64268 0.86276 0.88029 0.92290 0.12384 0.12933 0.23754 1.17426 0.81418 0.72062 0.64383 0.86336 0.93317 0.87487 0.11033 0.26147 0.11746 1.17428 0.81418 0.72198 0.63566 0.86394 0.88092 0.91990 0.10692 0.12717 0.23507 1.17429 0.81415 0.72225 0.63797 0.86203 0.92401 0.87650 0.12092 0.22884 0.12156 1.17434 0.81406 0.72282 0.60725 0.83644 0.86184 0.91229 0.06380 0.01338 0.14226 1.17421 0.81425 0.72495 0.72711 0.86020 0.93056 0.93346 0.14938 0.23637 0.23803 1.17425 0.81432 0.72351 0.70527 0.90493 0.89356 0.90633 0.20844 0.18684 0.21467 1.17424 0.81430 0.72300 0.70677 0.91299 0.88036 0.91489 0.22594 0.16459 0.21921 0.51419 0.25821 0.51517 0.27192 0.51386 0.28328 0.51314 0.22593 0.51302 0.28912 0.51188 0.23800 0.51389 0.26280 0.51416 0.28223 0.51336 0.26450 0.50816 0.27856 0.50923 0.25763 0.50757 0.25585 0.51134 0.27864 0.51032 0.26851 0.51394 0.25140 0.51215 0.27814 0.51115 0.27987 0.50843 0.23688 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 O O 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 -0.209677 -0.196398 0.409941 0.363822 -0.509735 -0.513536 -0.480023 -0.482533 -0.148479 -0.788520 -0.732115 -0.736294 0.227596 0.212902 0.202862 0.260927 0.197860 0.250117 0.223310 0.203610 0.222137 0.213274 0.233144 0.236583 0.210018 0.221167 0.234662 0.209711 0.208981 0.254683 0.00000 -6.14451040e-02 1.05685301e+00 -8.41447459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1562 2.6863 -2.1387 3.4372 -68.8778 -76.5181 -75.3253 1.8590 -1.9921 3.0846 4.6960 -2.9444 -1.7516 1.8590 -1.9921 3.0846 15.1760 -6.5724 12.1294 3.3059 -1.6789 6.0996 3.0657 0.4411 0.5463 1.8518 -1889.7129 -529.5129 -395.6415 0.5170 -12.7053 1.3397 -5.2983 8.5107 -1.9007 -416.6558 -384.3396 -152.3150 0.2151 -7.9774 1.0163 0 -541.5250537 3.297E-9 2.52E-5 3.4913342,-2.1890785,-1.3022557,1.3821518,-1.4811096,2.2933078 C01 [X(C10H18O2)] -0.0614451 1.056853 -0.8414475 @ 0.000108368 -0.000051584 0.000011884 -0.000107109 -0.000030499 0.000061732 -0.000084067 -0.000008490 -0.000031166 0.000061943 0.000050009 -0.000019673 0.000026888 0.000030485 -0.000004905 0.000035358 -0.000007627 -0.000003076 -0.000029244 -0.000007252 0.000015660 -0.000013761 0.000012331 -0.000009589 0.000018834 0.000015683 0.000003264 -0.000002129 -0.000013967 0.000009603 -0.000032974 0.000003546 0.000008071 -0.000016867 -0.000032883 -0.000012143 -0.000010776 -0.000017029 -0.000002789 -0.000008221 0.000003637 -0.000000359 -0.000015730 0.000016392 0.000007417 -0.000007021 0.000008745 -0.000000791 0.000008674 0.000003349 -0.000011304 -0.000003267 0.000003630 -0.000011784 0.000009776 0.000001502 0.000013019 0.000006971 -0.000000350 0.000008391 0.000006761 -0.000005547 0.000010800 0.000016127 0.000005761 0.000001441 -0.000006160 0.000008609 0.000001528 -0.000003366 0.000008718 -0.000003824 0.000007417 -0.000003759 -0.000009694 0.000009285 -0.000006249 -0.000005917 0.000007434 0.000001516 -0.000006521 0.000006025 0.000002851 -0.000011721 0.000007124 0.000002947 -0.000005621 0.000003707 0.000005523 -0.000001931 152.1058 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138572 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31648.inp" -scrdir="/scratch/" chk=000138572-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 000138572 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000037 0.011429 0.002931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.515161e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.9006419473 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558473 0.000000 1.510872 2.501699 0.000000 2.489965 1.508367 2.607798 0.000000 2.448781 3.036539 1.552126 2.531093 0.000000 2.472760 2.730341 1.546332 2.516448 2.539956 0.000000 2.718606 2.470224 2.519028 1.546106 1.558601 3.070795 0.000000 3.033453 2.456958 2.532075 1.549815 2.825634 1.559230 2.536919 0.000000 2.390392 3.791671 1.556664 4.152181 2.605468 2.623910 3.906411 3.964721 0.000000 3.768759 2.381225 4.130014 1.531273 3.926918 3.887817 2.581416 2.585655 5.662203 0.000000 3.797553 5.057887 2.571892 5.053863 3.043732 3.292431 4.567243 4.611278 1.549105 6.581014 0.000000 2.951289 4.246033 2.584368 4.915468 3.980677 3.062046 5.075828 4.539814 1.547323 6.336636 2.548384 0.000000 2.810737 3.664455 2.193594 3.406937 1.105150 3.495470 2.204194 3.906466 2.707703 4.708177 3.067878 4.201405 0.000000 3.411369 3.909019 2.186739 3.119794 1.106577 2.704454 2.210454 2.973163 3.022609 4.443449 2.920419 4.392260 1.784371 0.000000 3.432058 3.819504 2.189417 3.408834 2.933296 1.105389 3.725515 2.213145 2.837927 4.738397 2.966282 3.281453 3.847552 2.681992 0.000000 2.600333 2.832138 2.162672 3.078345 3.471673 1.102801 3.915120 2.196980 2.892435 4.291444 3.780591 2.748251 4.323511 3.765626 1.784629 0.000000 3.807621 3.426161 3.409808 2.184811 2.214806 3.720454 1.105895 2.921912 4.761054 2.784030 5.161480 5.993025 2.809718 2.390208 4.171809 4.663809 0.000000 2.825736 2.592779 3.089881 2.159007 2.204696 3.919835 1.104276 3.468668 4.309801 2.846160 5.123829 5.468950 2.371696 3.052612 4.674569 4.625284 1.786438 0.000000 3.664578 2.819866 3.408330 2.191058 3.906304 2.204173 3.491980 1.104654 4.746833 2.704294 5.466225 5.029638 4.969601 4.063754 2.803560 2.361861 3.834157 4.318491 0.000000 3.904672 3.415395 3.122945 2.181155 2.972336 2.217843 2.695572 1.107650 4.488121 2.986885 4.804650 5.241461 4.063076 2.745075 2.399425 3.053217 2.661519 3.755787 1.784380 0.000000 2.459483 3.990300 2.139875 4.509016 2.823004 3.514561 4.046099 4.669479 1.110725 5.955921 2.165752 2.163511 2.509358 3.449468 3.866686 3.781351 4.955658 4.171767 5.495182 5.216522 0.000000 4.629866 3.363052 4.702431 2.172589 4.291365 4.286143 2.944474 2.797208 6.258966 1.105454 6.975497 7.017961 5.132361 4.561431 4.945888 4.820214 2.726332 3.390760 2.881935 2.791740 6.637056 0.000000 4.026017 2.705422 4.608788 2.184904 4.238501 4.684359 2.758726 3.538017 6.078215 1.103403 7.061575 6.835466 4.806419 4.888205 5.580324 5.097341 2.961573 2.589753 3.767829 3.922206 6.178802 1.795828 0.000000 4.060891 2.531111 4.583960 2.178590 4.706668 4.130480 3.521793 2.887363 6.059618 1.104487 7.090179 6.481470 5.525540 5.246844 5.030834 4.263188 3.840424 3.767923 2.587952 3.478728 6.413280 1.790289 1.790775 0.000000 4.239836 5.291801 2.860965 5.123800 3.409115 3.027758 4.832468 4.355492 2.207303 6.615881 1.106439 2.846307 3.730877 3.031549 2.366006 3.508297 5.313931 5.572628 5.112201 4.434949 3.100848 6.896332 7.245496 7.063171 0.000000 4.561023 5.939725 3.524325 6.082304 4.058865 4.267546 5.588535 5.660950 2.183689 7.613059 1.105227 2.743888 3.904922 3.978347 3.923921 4.589355 6.211415 6.050005 6.466092 5.892259 2.513186 8.052796 8.057387 8.086868 1.782737 0.000000 4.101863 5.275318 2.847103 5.060151 2.711649 3.721212 4.262028 4.778666 2.218953 6.542532 1.104192 3.524149 2.529528 2.423279 3.408760 4.434758 4.701715 4.783815 5.757054 4.794120 2.512350 6.847148 6.935721 7.202441 1.791134 1.783305 0.000000 3.546731 4.588334 2.935814 5.081374 4.354652 2.847161 5.415822 4.372379 2.206027 6.470199 2.784404 1.106227 4.783134 4.561018 2.818282 2.393057 6.235199 5.984326 4.724198 5.008049 3.097474 7.046388 7.121685 6.538085 2.633167 3.042320 3.833923 0.000000 3.850917 5.240485 3.532297 5.956167 4.784738 4.130126 5.985706 5.624453 2.188696 7.386613 2.816690 1.105642 4.809247 5.159637 4.229185 3.833618 6.898418 6.299290 6.131539 6.280387 2.464920 8.082063 7.827332 7.548424 3.245167 2.557320 3.804662 1.783430 0.000000 2.566442 3.742754 2.780025 4.703404 4.256881 3.232219 5.073707 4.522161 2.197706 5.993962 3.513382 1.103057 4.507209 4.869426 3.754750 2.686105 6.082251 5.336852 4.875692 5.396113 2.542133 6.797253 6.431960 6.008074 3.839564 3.778442 4.383396 1.792566 1.791581 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,10,7,8,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8736647 0.6617218 0.6239999 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= 5886 NPrTT= 29226 LenC2= 5688 LenP2D= 19805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.44D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.250524005237 -541.342563111364 -0.092039106127 -541.522018964571 -0.179455853207 -541.521269878453 0.000749086119 -541.525132112058 -0.003862233606 -541.525201780634 -0.000069668576 -541.525221195738 -0.000019415103 -541.525225841718 -0.000004645981 -541.525046258257 0.000179583461 -541.525046728800 -0.000000470542 -541.525046684003 0.000000044796 -541.525046751978 -0.000000067975 -541.525046762822 -0.000000010844 -541.525046763284 -0.000000000462 -541.525046763288 -0.000000000004 -541.525046763287 0.000000000001 -541.525046763 16 5.387429328243e+02 -2.872125229218e+03 9.869566076832e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.35D+02 3.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 5.30D+01 1.67D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 5.10D-02 3.08D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.13D-05 3.18D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 8.91D-10 3.82D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 5.96D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.972 0.633 100.637 -1.611 -0.412 95.778 207.840 5.585 171.286 -6.695 8.770 169.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.900S 2017-07-12T13:39:19.000+02:00 -18.78817 -18.78713 -9.95535 -9.95185 -9.90713 -9.89671 -9.89644 -9.89559 -9.89516 -9.88966 -9.88726 -9.87542 -0.96968 -0.82769 -0.75813 -0.70875 -0.67711 -0.66304 -0.61308 -0.60830 -0.56144 -0.55014 -0.50613 -0.45533 -0.43383 -0.42989 -0.42046 -0.39710 -0.39076 -0.37001 -0.36706 -0.36303 -0.34956 -0.34444 -0.34126 -0.33039 -0.32297 -0.31254 -0.30673 -0.30435 -0.29430 -0.28779 -0.27315 -0.27074 -0.26056 -0.24436 -0.16687 -0.05737 0.05822 0.07185 0.08698 0.09709 0.10177 0.10971 0.11670 0.12296 0.12432 0.12738 0.13074 0.13696 0.14544 0.15812 0.16370 0.16943 0.17089 0.17603 0.17992 0.19003 0.19362 0.19759 0.20445 0.21610 0.21900 0.23024 0.23697 0.24563 0.26250 0.27173 0.27779 0.28955 0.29930 0.30993 0.31347 0.33772 0.34090 0.34779 0.36044 0.36661 0.37609 0.37988 0.39883 0.40360 0.41245 0.42268 0.44301 0.45697 0.46810 0.47213 0.49310 0.51501 0.53504 0.55443 0.56510 0.57977 0.61815 0.66536 0.70629 0.72461 0.75304 0.78703 0.82425 0.85196 0.87615 0.90662 0.92157 0.92731 0.94880 0.96922 0.98447 1.00070 1.01579 1.02971 1.05085 1.06276 1.08371 1.09738 1.11473 1.12374 1.13281 1.15428 1.17719 1.18031 1.19673 1.20353 1.23847 1.24417 1.24939 1.29890 1.32154 1.40567 1.46994 1.55665 1.64225 1.88058 22.42860 22.57061 22.59775 22.61489 22.63576 22.64466 22.64902 22.68558 22.69912 22.71966 41.50803 41.56048 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 O O 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 -0.209653 -0.196403 0.409863 0.363806 -0.509711 -0.513584 -0.480021 -0.482477 -0.148288 -0.788515 -0.732124 -0.736329 0.227595 0.212880 0.202865 0.260940 0.197861 0.250119 0.223303 0.203585 0.222103 0.213270 0.233146 0.236575 0.210007 0.221159 0.234659 0.209703 0.208979 0.254689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.209653 -0.196403 0.409863 0.363806 -0.069237 -0.049780 -0.032040 -0.055590 0.073814 -0.105524 -0.066298 -0.062957 0.00000 6.34907124e-02 1.02803068e+00 8.76332088e-01 1.38972279e+02 6.32933360e-01 1.00637062e+02 -1.61145057e+00 -4.12146390e-01 9.57782694e+01 -19.9170 -6.6497 -0.0004 -0.0003 0.0005 16.7211 80.0070 146.1500 148.2121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.9112 146.1149 148.2014 160.3678 179.6036 222.2789 233.1368 252.4256 261.6340 297.6716 311.2992 354.4526 378.0943 414.5077 428.6096 441.7904 486.4403 519.2069 543.5805 608.2729 700.1098 763.2375 785.5362 797.1737 804.2438 855.7876 886.3446 900.4565 913.4623 924.3244 932.7250 961.6034 1002.7009 1011.6486 1029.2591 1054.8784 1077.9359 1106.9983 1118.4262 1140.0722 1165.2064 1182.7217 1201.3301 1208.8564 1251.0767 1259.7047 1268.9734 1292.4522 1305.1493 1313.2102 1328.8703 1340.6703 1350.8670 1378.2043 1381.7076 1394.8458 1446.4743 1450.1986 1456.0309 1459.7176 1469.4192 1473.4748 1474.2872 1477.3038 1485.0799 1492.7843 2969.0384 2977.2737 2980.7310 2984.1680 2987.0341 2987.9726 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1.6700 1.7847 1.2832 1.3447 1.6305 1.5218 1.2097 1.4582 1.6038 1.9770 1.6220 1.7664 1.3456 1.3755 1.3826 1.3288 1.3361 1.3505 1.3411 1.3673 1.3427 1.3470 1.3761 1.3606 1.3841 5.6239 5.4115 5.4276 5.4971 5.5284 5.5596 5.6536 5.6802 6.0288 6.0345 6.0845 6.1134 6.1327 6.1495 6.1534 6.1667 6.2066 6.2083 0.6475 0.3441 1.1649 0.9175 0.0562 0.3525 0.1952 0.1130 0.5943 0.1784 1.3402 1.1543 1.4874 2.5847 1.0437 3.2684 2.8588 1.9850 0.7994 1.5456 3.6136 2.5992 1.5652 0.7218 1.8322 7.8402 2.6984 3.2060 2.3267 8.8364 4.8018 0.6562 7.6999 10.1204 9.2178 8.8834 6.4847 14.4640 2.6343 8.4530 1.2497 1.6483 6.3327 22.9635 4.2138 11.8317 6.9660 3.1360 1.5231 0.5096 6.3697 1.3910 8.1822 22.5326 18.5147 18.1167 0.7709 6.0874 1.4443 17.3257 9.8510 4.1621 8.2267 1.0008 11.5775 17.2595 11.3401 21.1396 32.2407 6.1356 23.4879 70.8492 50.6189 27.3781 7.2165 14.8138 5.4309 36.6711 67.9485 22.5985 5.7614 59.4388 28.1237 20.5503 8 8 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 0.01 -0.02 0.04 0.02 -0.05 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