Gaussian 09 GINC-KIMIK2027 CBGUSER 000092640 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.18149999999991 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6490.inp" -scrdir="/scratch/" chk=000092640.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 000092640 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 36 8 12 12 5 6 8 15 7 16 17 10 18 19 9 20 21 22 23 11 24 25 26 27 28 29 30 31 13 14 32 33 34 35 1.8149 1.3411 1.4211 1.3708 1.2234 1.5433 1.5452 1.5375 1.0992 1.5322 1.0966 1.0978 1.5225 1.0973 1.0956 1.5311 1.0952 1.0968 1.0972 1.0959 1.5209 1.0966 1.0964 1.0936 1.0952 1.0933 1.0944 1.0945 1.0945 1.5127 1.5243 1.0964 1.0964 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 5 5 5 6 6 8 4 4 4 7 7 16 4 4 4 10 10 18 5 5 5 9 9 20 2 2 2 4 4 22 7 7 7 11 11 24 6 6 6 26 26 27 9 9 9 29 29 30 2 2 3 12 12 12 14 14 32 1 1 1 13 13 34 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 36 12 6 8 15 8 15 15 7 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 4 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 33 32 33 33 13 34 35 34 35 35 96.6616 115.8854 114.1457 109.3404 107.6963 112.3684 105.8987 106.9853 113.5962 110.0569 108.9579 109.6009 108.1612 106.1811 115.1548 108.9439 109.915 108.1397 108.9432 105.2701 113.1694 109.9718 109.3586 107.7589 109.3773 107.0112 110.2619 108.2314 109.9761 109.2601 111.0279 108.0078 113.4356 109.359 109.3226 108.7724 108.875 106.8656 111.6213 109.7275 111.7718 107.4736 108.6751 107.389 110.3451 110.8955 110.8693 108.1661 108.1788 108.2884 125.4971 109.2593 125.2436 111.5928 107.6743 107.7116 110.2869 110.2169 109.2714 110.6687 108.4786 108.6353 110.6502 110.7293 107.583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 12 12 12 8 8 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 2 2 2 3 3 3 12 12 12 32 32 32 33 33 33 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 8 8 8 12 12 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 34 35 4 22 23 3 13 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 2 22 23 2 22 23 2 22 23 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 11 24 25 11 24 25 11 24 25 29 30 31 29 30 31 29 30 31 14 32 33 14 32 33 1 34 35 1 34 35 1 34 35 -62.1652 176.2689 59.6007 -179.9927 -60.5341 57.2444 -0.0066 179.9865 59.2729 -64.0383 179.9157 -173.905 62.7838 -53.2622 -57.9947 178.6941 62.6481 61.5413 -176.8017 -61.9348 -63.6946 57.9625 172.8294 179.8389 -58.5041 56.3629 171.1099 52.2774 -66.7456 -61.066 -179.8986 61.0784 54.7471 -64.0854 176.8916 -179.3033 -58.7373 58.4961 -55.7431 64.8229 -177.9437 59.6064 -179.8276 -62.5943 -60.6844 -179.7141 61.2668 177.2247 58.195 -60.8241 63.3049 -55.7248 -174.7438 178.9321 57.3268 -59.3571 57.117 -64.4883 178.8278 -58.8776 179.517 62.8331 179.8855 -60.2805 60.0525 -58.1818 61.6523 -178.0148 57.9251 177.7592 -61.9079 -178.8903 59.9464 -57.7893 1.1028 -120.0605 122.2038 -179.7004 -59.423 59.7733 -60.0691 60.2082 179.4045 60.6681 -179.0546 -59.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42554 LenC2= 7496 LenP2D= 23823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.90D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00152 0.00233 0.00314 0.00322 0.00335 0.00357 0.00411 0.00474 0.00482 0.00894 0.02223 0.03293 0.03350 0.03414 0.03529 0.03553 0.03934 0.04291 0.04580 0.04724 0.04751 0.04817 0.04849 0.04895 0.05071 0.05161 0.05375 0.05472 0.05501 0.05542 0.05599 0.05617 0.05687 0.08347 0.08420 0.08590 0.08780 0.09240 0.11229 0.11714 0.12243 0.12268 0.12396 0.12521 0.13072 0.13696 0.13830 0.15838 0.15992 0.16000 0.16003 0.16021 0.16067 0.16402 0.16973 0.17365 0.20421 0.21232 0.21878 0.21972 0.22039 0.22543 0.22809 0.22967 0.24484 0.25450 0.25725 0.27534 0.28217 0.28504 0.29228 0.29316 0.29681 0.30045 0.30227 0.30571 0.31881 0.33710 0.33814 0.33934 0.33971 0.34045 0.34064 0.34073 0.34095 0.34106 0.34125 0.34175 0.34228 0.34248 0.34265 0.34291 0.34296 0.34324 0.34382 0.34443 0.34622 0.36056 0.39458 0.50407 0.88487 RFO step: Lambda=-2.37967888D-07. 1 2 3 0.00218586 0.00000204 0.00000000 0.00000172 0.00000068 0.00000068 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 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 3.57962 2.62026 2.83075 2.63329 2.36858 2.93806 2.94099 2.90180 2.09903 2.91993 2.09675 2.09857 2.92144 2.09111 2.09213 2.92191 2.09480 2.09822 2.08967 2.08904 2.91737 2.09640 2.09612 2.08872 2.08853 2.08961 2.08896 2.09088 2.09080 2.87957 2.90367 2.09303 2.08772 2.08030 2.08100 1.68009 2.02965 1.98918 1.89614 1.87910 1.95788 1.86999 1.86580 1.99562 1.91735 1.89658 1.90542 1.89297 1.85013 2.01268 1.88463 1.89490 1.90915 1.90242 1.85351 1.96689 1.92088 1.90940 1.89996 1.90694 1.85645 1.88037 1.88354 1.89148 1.95078 1.96944 1.88566 1.97101 1.90469 1.90616 1.91156 1.91269 1.85404 1.95067 1.92637 1.95456 1.87607 1.88096 1.87156 1.94602 1.93735 1.93758 1.88100 1.88109 1.87798 2.15386 1.93086 2.19837 1.95385 1.88635 1.90203 1.91344 1.95103 1.85336 1.96010 1.82909 1.89872 1.93567 1.95051 1.88436 -1.14245 3.03788 1.02605 3.09191 -1.08216 0.95581 0.01806 -3.10910 1.02414 -1.12496 3.14137 -3.06215 1.07193 -0.94492 -1.04747 3.08662 1.06976 0.97502 3.11578 -1.16490 -1.18898 0.95178 2.95429 3.05181 -1.09062 0.91189 2.97520 0.90878 -1.22070 -1.09300 3.12377 0.99429 0.95191 -1.11451 3.03920 3.06663 -1.09222 0.94156 -1.06102 1.06331 3.09710 0.94741 3.07175 -1.17765 -1.08389 3.11240 1.02865 3.07166 0.98477 -1.09898 1.05200 -1.03489 -3.11864 3.13886 1.00847 -1.01143 1.00273 -1.12767 3.13562 -1.01786 3.13493 1.11503 -3.13685 -1.03940 1.04861 -1.01032 1.08713 -3.10804 1.01711 3.11456 -1.08061 -2.81281 1.36137 -0.64555 0.34366 -1.76534 2.51092 -3.01530 -0.97522 1.12838 -0.92209 1.11799 -3.06159 1.12825 -3.11485 -1.01125 -0.00004 0.00005 0.00003 -0.00008 -0.00005 0.00000 0.00004 0.00004 0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00008 0.00002 0.00003 0.00000 0.00001 0.00003 0.00006 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00027 -0.00012 0.00008 -0.00018 -0.00006 0.00000 0.00008 0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00015 0.00000 -0.00008 -0.00003 0.00003 0.00005 0.00006 -0.00003 0.00019 -0.00005 0.00006 -0.00010 -0.00009 -0.00007 -0.00002 0.00002 -0.00004 0.00007 0.00004 0.00007 0.00008 0.00002 0.00009 -0.00013 -0.00013 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00011 -0.00005 -0.00001 0.00011 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00010 -0.00003 -0.00001 -0.00007 -0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00010 0.00007 -0.00017 -0.00016 -0.00005 0.00004 -0.00017 0.00012 0.00023 0.00015 0.00009 0.00016 -0.00029 -0.00007 -0.00003 -0.00444 -0.00422 -0.00431 -0.00314 -0.00321 -0.00324 0.00044 0.00062 -0.00077 -0.00065 -0.00071 -0.00056 -0.00044 -0.00049 -0.00059 -0.00048 -0.00053 -0.00098 -0.00076 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0.00051 -0.00003 0.00002 0.00000 -0.00009 -0.00004 -0.00006 0.00010 0.00017 0.00038 -0.00003 0.00005 0.00025 -0.00009 -0.00002 0.00019 -0.00011 -0.00009 0.00011 -0.00012 -0.00011 -0.00002 0.00006 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00015 0.00008 -0.00001 -0.00003 -0.00004 0.00002 0.00008 -0.00006 -0.00012 0.00021 -0.00002 0.00006 -0.00009 -0.00004 -0.00012 -0.00001 0.00007 -0.00010 0.00015 0.00003 0.00007 0.00009 0.00000 0.00006 -0.00015 -0.00009 0.00001 0.00000 -0.00003 -0.00007 0.00006 0.00003 -0.00005 0.00007 -0.00018 0.00016 -0.00004 0.00004 0.00005 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00005 -0.00003 0.00002 -0.00007 -0.00006 0.00002 0.00006 -0.00002 -0.00001 0.00001 0.00006 0.00003 -0.00009 -0.00004 -0.00020 0.00019 -0.00018 -0.00001 0.00024 0.00000 0.00013 -0.00004 -0.00011 0.00006 -0.00004 -0.00457 -0.00452 -0.00452 0.00127 0.00147 0.00146 0.00018 0.00031 -0.00219 -0.00196 -0.00202 -0.00204 -0.00180 -0.00187 -0.00199 -0.00175 -0.00182 -0.00094 -0.00074 -0.00080 -0.00117 -0.00097 -0.00103 -0.00110 -0.00090 -0.00096 0.00063 0.00048 0.00034 0.00068 0.00053 0.00039 0.00057 0.00043 0.00029 0.00033 0.00025 0.00026 0.00015 0.00007 0.00008 0.00021 0.00013 0.00015 -0.00035 -0.00033 -0.00029 -0.00057 -0.00055 -0.00051 -0.00041 -0.00039 -0.00035 -0.00066 -0.00064 -0.00065 -0.00062 -0.00060 -0.00061 -0.00065 -0.00062 -0.00064 0.00019 0.00014 0.00020 0.00019 0.00014 0.00020 0.00016 0.00011 0.00016 0.00012 0.00050 0.00022 0.00024 0.00063 0.00034 0.00045 0.00054 0.00045 0.00005 0.00014 0.00005 0.00023 0.00032 0.00024 3.57951 2.62017 2.83086 2.63318 2.36846 2.93804 2.94105 2.90184 2.09904 2.91993 2.09671 2.09858 2.92146 2.09115 2.09213 2.92191 2.09481 2.09821 2.08966 2.08901 2.91738 2.09640 2.09612 2.08873 2.08854 2.08959 2.08896 2.09088 2.09079 2.87972 2.90375 2.09301 2.08769 2.08026 2.08102 1.68018 2.02958 1.98906 1.89635 1.87908 1.95794 1.86990 1.86576 1.99551 1.91734 1.89665 1.90531 1.89313 1.85016 2.01275 1.88472 1.89490 1.90921 1.90227 1.85342 1.96691 1.92088 1.90937 1.89989 1.90700 1.85648 1.88032 1.88361 1.89130 1.95093 1.96939 1.88571 1.97106 1.90469 1.90617 1.91152 1.91266 1.85405 1.95066 1.92639 1.95461 1.87604 1.88097 1.87149 1.94597 1.93737 1.93764 1.88098 1.88108 1.87799 2.15391 1.93088 2.19829 1.95381 1.88615 1.90223 1.91326 1.95103 1.85360 1.96010 1.82922 1.89868 1.93556 1.95057 1.88432 -1.14701 3.03336 1.02153 3.09318 -1.08069 0.95727 0.01825 -3.10879 1.02195 -1.12691 3.13935 -3.06419 1.07013 -0.94679 -1.04946 3.08486 1.06794 0.97408 3.11504 -1.16570 -1.19015 0.95081 2.95326 3.05071 -1.09151 0.91094 2.97584 0.90927 -1.22035 -1.09232 3.12430 0.99468 0.95248 -1.11409 3.03948 3.06696 -1.09197 0.94182 -1.06087 1.06338 3.09718 0.94763 3.07188 -1.17751 -1.08424 3.11208 1.02836 3.07109 0.98422 -1.09949 1.05159 -1.03527 -3.11899 3.13820 1.00783 -1.01208 1.00211 -1.12826 3.13501 -1.01851 3.13431 1.11439 -3.13666 -1.03926 1.04881 -1.01013 1.08727 -3.10785 1.01727 3.11467 -1.08045 -2.81270 1.36187 -0.64533 0.34390 -1.76471 2.51127 -3.01486 -0.97469 1.12883 -0.92204 1.11813 -3.06153 1.12848 -3.11453 -1.01101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.007957 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.370848e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 36 8 12 12 5 6 8 15 7 16 17 10 18 19 9 20 21 22 23 11 24 25 26 27 28 29 30 31 13 14 32 33 34 35 1.8943 1.3866 1.498 1.3935 1.2534 1.5548 1.5563 1.5356 1.1108 1.5452 1.1096 1.1105 1.546 1.1066 1.1071 1.5462 1.1085 1.1103 1.1058 1.1055 1.5438 1.1094 1.1092 1.1053 1.1052 1.1058 1.1054 1.1064 1.1064 1.5238 1.5366 1.1076 1.1048 1.1008 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 8 5 5 5 6 6 8 4 4 4 7 7 16 4 4 4 10 10 18 5 5 5 9 9 20 2 2 2 4 4 22 7 7 7 11 11 24 6 6 6 26 26 27 9 9 9 29 29 30 2 2 3 12 12 12 14 14 32 1 1 1 13 13 34 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 36 12 6 8 15 8 15 15 7 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 4 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 33 32 33 33 13 34 35 34 35 35 96.2624 116.2901 113.9715 108.6411 107.6647 112.1783 107.1427 106.9025 114.3409 109.8563 108.6661 109.1723 108.4594 106.0046 115.3181 107.9814 108.5695 109.386 109.0009 106.1982 112.6947 110.0583 109.4003 108.8599 109.2594 106.3668 107.7374 107.9187 108.3739 111.7713 112.8405 108.0406 112.9305 109.1309 109.2149 109.5243 109.5891 106.2289 111.765 110.373 111.988 107.4906 107.771 107.2323 111.4988 111.0022 111.0152 107.7735 107.7788 107.6005 123.4069 110.6299 125.9575 111.9476 108.0797 108.9785 109.6319 111.786 106.1898 112.3054 104.7991 108.7884 110.9059 111.7559 107.9661 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 12 12 12 8 8 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 2 2 2 3 3 3 12 12 12 32 32 32 33 33 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 8 8 8 12 12 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 34 35 4 22 23 3 13 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 2 22 23 2 22 23 2 22 23 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 11 24 25 11 24 25 11 24 25 29 30 31 29 30 31 29 30 31 14 32 33 14 32 33 1 34 35 1 34 35 1 34 -65.4573 174.0578 58.7885 177.1536 -62.0031 54.7639 1.035 -178.1382 58.6789 -64.4554 179.9871 -175.4484 61.4173 -54.1402 -60.0155 176.8502 61.2927 55.8644 178.5209 -66.7438 -68.1233 54.5332 169.2685 174.8559 -62.4876 52.2477 170.4666 52.0694 -69.9408 -62.6242 178.9787 56.9685 54.5404 -63.8568 174.1331 175.7049 -62.5796 53.9475 -60.7921 60.9234 177.4505 54.2827 175.9983 -67.4746 -62.1025 178.3276 58.9376 175.993 56.4231 -62.967 60.2753 -59.2946 -178.6847 179.8437 57.7813 -57.9507 57.4519 -64.6104 179.6575 -58.3192 179.6184 63.8864 -179.7282 -59.5531 60.0811 -57.8871 62.2881 -178.0777 58.2762 178.4514 -61.9144 -161.1624 78.001 -36.9873 19.6902 -101.1463 143.8654 -172.7642 -55.8761 64.6516 -52.8317 64.0564 -175.416 64.6439 -178.468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102334 0.000000 4.610804 2.307291 0.000000 7.498390 2.428333 4.233797 0.000000 8.862199 3.766892 5.115579 1.543317 0.000000 7.649569 2.971250 4.949379 1.545223 2.592406 0.000000 10.044261 4.984715 6.578567 2.573434 1.532199 3.116646 0.000000 6.417699 1.421078 2.716341 1.537528 2.513470 2.561249 3.903055 0.000000 11.381206 6.293340 7.611832 3.941870 2.556933 4.532057 1.531095 5.067664 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 0.74099 1.22744 0.97628 1.00993 1.06764 0.87019 1.80096 1.80660 1.79080 0.21088 0.21008 0.21171 0.72972 0.80124 0.61103 0.69294 0.84405 0.37096 1.13230 0.85934 0.94691 0.87724 0.99682 1.24128 1.22296 0.11853 0.42625 0.40635 1.13248 0.85920 0.97527 0.84312 1.31147 1.03405 1.05321 0.43537 0.31012 0.26508 1.17431 0.81406 0.72319 0.57145 0.85424 0.86882 0.90427 0.00903 -0.00656 0.09788 1.17426 0.81418 0.72210 0.63485 0.86467 0.90602 0.90499 0.06174 0.18391 0.17376 1.17425 0.81425 0.72292 0.63162 0.93490 0.86252 0.88041 0.19112 0.10040 0.11165 1.17426 0.81421 0.72557 0.60105 0.86564 0.91191 0.89813 0.03995 0.17809 0.16287 1.17431 0.81410 0.74411 0.62833 0.76320 0.94237 0.91879 0.02801 0.19549 0.16109 1.17426 0.81425 0.72541 0.59277 0.86303 0.90930 0.90260 0.04205 0.17811 0.16421 1.17420 0.81437 0.72491 0.67759 0.92477 0.91717 0.88705 0.24376 0.21958 0.14400 1.17422 0.81433 0.72658 0.67095 0.89123 0.91976 0.91272 0.16276 0.22085 0.20707 1.17457 0.81396 0.80724 0.21671 0.85797 0.78282 0.82684 0.03706 0.12635 0.10490 1.17422 0.81413 0.72734 0.61235 0.85381 0.93407 0.91452 0.05807 0.19027 0.18313 1.17423 0.81427 0.71516 0.78102 0.82770 0.93952 0.91819 0.09708 0.24898 0.22258 0.51996 0.26945 0.51872 0.27654 0.51845 0.28654 0.51716 0.25859 0.52047 0.26527 0.52071 0.27474 0.51881 0.28465 0.51873 0.25223 0.51811 0.25275 0.51932 0.28054 0.51942 0.28197 0.51706 0.25973 0.51485 0.26497 0.51755 0.25923 0.51573 0.26459 0.51553 0.27304 0.51556 0.27223 0.50791 0.22815 0.51087 0.24750 0.51017 0.19971 0.51222 0.20804 0.51540 0.39648 -2.8563 0.0441 -1.4639 3.2099 -111.1389 -97.0412 -95.1874 -1.4210 -5.5859 5.0961 -10.0164 4.0813 5.9351 -1.4210 -5.5859 5.0961 -242.3100 -13.1814 11.9493 -43.7229 -27.5442 -3.5369 -20.9445 -3.0459 3.2630 16.1022 -10267.4272 -628.7382 -412.8499 -180.6935 76.7552 -53.8564 0.9550 93.1590 4.8094 -1639.4711 -1475.5667 -192.0997 68.2949 46.5391 -8.1330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.249722 0.000000 4.741977 2.331536 0.000000 7.670155 2.450189 4.265468 0.000000 9.055531 3.813951 5.184700 1.554753 0.000000 7.811058 2.979096 4.937509 1.556306 2.608733 0.000000 10.245461 5.040399 6.660511 2.604823 1.545161 3.145996 0.000000 6.630130 1.497968 2.763111 1.535567 2.510270 2.565992 3.921519 0.000000 11.576683 6.349316 7.695497 3.976684 2.573292 4.604228 1.546206 5.076625 0.000000 8.432499 3.823742 5.264127 2.621048 3.140124 1.545961 3.716625 3.212119 4.897645 0.000000 12.793853 7.604575 9.129078 5.179339 3.954242 5.562282 2.575683 6.441062 1.543806 5.879603 0.000000 4.238419 1.393480 1.253397 3.744563 4.956460 4.251662 6.302363 2.456577 7.516157 4.831459 8.848726 0.000000 2.856330 2.400004 2.477081 4.832620 6.209856 5.070239 7.422805 3.793934 8.744727 5.748710 9.983950 1.523801 0.000000 1.894256 3.735415 2.893042 6.178453 7.448041 6.547152 8.743436 4.973736 9.983519 7.142243 11.283580 2.536375 1.536554 0.000000 7.561298 2.600858 4.630977 1.110761 2.167747 2.162163 2.829660 2.140928 4.233754 3.536989 5.281130 3.939945 4.826000 6.165541 0.000000 9.350362 4.175108 5.204678 2.195506 1.109551 2.899170 2.178234 2.760704 2.820414 2.848463 4.252107 5.162773 6.506437 7.696886 3.092227 0.000000 9.111546 4.013706 5.097456 2.180754 1.110513 3.547635 2.169653 2.682401 2.758044 4.155029 4.207788 5.011033 6.326777 7.420105 2.491469 1.773076 0.000000 6.914921 2.556137 4.642555 2.170225 3.537567 1.106570 4.152312 2.744328 5.648986 2.179489 6.580165 3.755200 4.293093 5.814263 2.480786 3.872466 4.339816 0.000000 8.603414 3.888362 5.973161 2.178342 2.897691 1.107107 2.855077 3.499790 4.336113 2.174899 5.021112 5.222452 5.930805 7.436721 2.421755 3.345615 3.878295 1.770223 0.000000 10.433998 5.293343 7.030641 2.884020 2.188897 2.832902 1.108521 4.292710 2.174325 3.190139 2.792361 6.591449 7.624965 9.027329 3.235689 2.522867 3.093039 3.872946 2.321571 0.000000 10.139741 5.095899 6.905766 2.807879 2.181770 3.415150 1.110333 4.194225 2.180860 4.347335 2.806191 6.410163 7.395262 8.722242 2.579403 3.095004 2.548355 4.249903 2.949249 1.776321 0.000000 6.846728 2.118018 2.743804 2.200089 2.707691 3.536684 4.158088 1.105808 5.100572 4.202865 6.527537 2.731793 4.133693 5.079934 2.523713 3.032261 2.405060 3.775108 4.352361 4.769714 4.365489 0.000000 6.856690 2.123667 2.664654 2.213118 2.870244 2.833328 4.328587 1.105475 5.355067 2.906526 6.767597 2.686736 4.090987 5.178517 3.091086 2.672196 3.160284 3.075234 3.876746 4.566369 4.832590 1.789425 0.000000 11.817025 6.578655 7.706778 4.274723 2.795920 4.796339 2.178476 5.205465 1.109368 4.741336 2.181466 7.657098 8.965416 10.174404 4.778460 2.586647 3.062232 5.886815 4.673357 2.529905 3.094291 5.270343 5.253454 0.000000 11.570789 6.432463 7.606485 4.232750 2.798520 5.168238 2.179456 5.136268 1.109219 5.591911 2.182191 7.514323 8.783230 9.917888 4.369278 3.154993 2.521629 6.148846 5.018659 3.089671 2.533048 4.920328 5.498049 1.774505 0.000000 9.413058 4.589657 5.904204 2.924546 2.857383 2.208825 3.219172 3.672146 4.150890 1.105304 5.103559 5.615400 6.671356 8.027047 3.881846 2.340984 3.900838 3.110937 2.539484 2.628335 4.055167 4.496312 3.326926 3.838920 4.931074 0.000000 8.714123 4.533734 6.012792 3.564693 4.160622 2.191143 4.511161 4.177542 5.687079 1.105205 6.482071 5.486549 6.192891 7.609322 4.344294 3.898064 5.208909 2.499537 2.512187 3.786370 5.070154 5.218780 3.871108 5.529508 6.481281 1.782546 0.000000 7.887327 3.512167 4.516831 2.904354 3.486178 2.211975 4.406833 2.929101 5.500423 1.105773 6.644119 4.258360 5.252989 6.532477 3.913469 3.018172 4.337238 2.565979 3.110876 4.068380 5.081592 3.907401 2.295219 5.236323 6.065150 1.786198 1.779972 0.000000 13.724062 8.515163 9.892075 6.113895 4.771270 6.568726 3.538971 7.275773 2.203671 6.777452 1.105429 9.707858 10.905019 12.157925 6.254283 4.943591 4.884425 7.609838 6.084084 3.808145 3.822751 7.269430 7.542260 2.527585 2.530962 5.920660 7.396303 7.477962 0.000000 12.976509 7.806045 9.429658 5.358387 4.277486 5.426324 2.840741 6.703212 2.198176 5.592436 1.106448 9.086710 10.166427 11.534955 5.543670 4.464407 4.776149 6.442411 4.775534 2.604018 3.167404 6.960454 6.949580 2.548922 3.108640 4.781539 6.030477 6.452840 1.786874 0.000000 12.755778 7.686610 9.350458 5.328833 4.282033 5.764419 2.845043 6.652707 2.198306 6.337875 1.106403 8.969776 10.009469 11.311956 5.197483 4.820126 4.448769 6.689238 5.121303 3.157893 2.623028 6.700463 7.140408 3.108178 2.547553 5.704161 6.922975 7.149408 1.786897 1.785689 0.000000 2.975723 2.793008 3.054370 5.068833 6.502073 4.970937 7.656321 4.159862 9.032614 5.477161 10.227612 2.143887 1.107583 2.175156 5.180893 6.706511 6.790546 4.082886 5.828087 7.701352 7.693472 4.729277 4.283616 9.193794 9.198952 6.484456 5.742601 4.963077 11.179984 10.293098 10.302309 0.000000 3.112707 2.500349 3.269915 4.746735 6.186333 4.999962 7.251480 3.970414 8.626428 5.934511 9.768064 2.153474 1.104772 2.200358 4.496552 6.657278 6.293848 4.168838 5.706883 7.470881 7.063249 4.288600 4.517885 8.978522 8.653957 6.857483 6.359098 5.633149 10.725512 9.964435 9.675847 1.769070 0.000000 2.421849 4.117821 2.709955 6.507908 7.682771 6.853759 9.064355 5.174358 10.238637 7.227621 11.602927 2.769285 2.186329 1.100845 6.666650 7.778938 7.662106 6.190863 7.828228 9.329573 9.169811 5.279659 5.153221 10.314112 10.183359 8.077467 7.697252 6.477939 12.436795 11.839995 11.729276 2.550298 3.113188 0.000000 2.478825 3.994831 3.047396 6.340156 7.509206 6.940530 8.810380 5.113013 9.975364 7.651641 11.287941 2.850861 2.197277 1.101218 6.220504 7.833543 7.322917 6.299500 7.798982 9.220185 8.725445 4.988462 5.443102 10.220897 9.790372 8.460009 8.228500 7.079809 12.122365 11.639838 11.265071 3.103097 2.555280 1.781123 0.000000 1.386584 5.219555 5.186784 7.520524 8.938597 7.714129 10.005430 6.657564 11.366969 8.563060 12.495176 4.463036 3.033632 2.466543 7.214609 9.390449 8.962979 6.796872 8.379572 10.229892 9.752285 6.834714 7.094588 11.733747 11.331930 9.537947 8.860277 8.174886 13.449725 12.707629 12.339977 3.343946 2.776237 3.371086 2.694114 0.000000 1.6443087 0.1448083 0.1420034 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42554 LenC2= 7458 LenP2D= 23599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -979.619846238098 -979.650073935213 -0.030227697115 -979.890395994838 -0.240322059625 -978.941439998446 0.948955996393 -979.909169880172 -0.967729881727 -980.013802149967 -0.104632269795 -980.015172335422 -0.001370185455 -980.015333654663 -0.000161319241 -980.015349049556 -0.000015394893 -980.015386962093 -0.000037912537 -980.015386952442 0.000000009650 -980.015387053291 -0.000000100848 -980.015387150688 -0.000000097398 -980.015387173507 -0.000000022819 -980.015387174127 -0.000000000620 -980.015387174124 0.000000000003 -980.015387174140 -0.000000000016 -980.015387174 17 9.768454098779e+02 -4.277125536313e+03 1.332550079383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12374822e+00 1.73494189e-02 -5.75952791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030839587 0.021731681 0.006872314 0.011147305 0.015411466 -0.016861321 -0.002762759 -0.025954994 0.034412717 0.003996780 0.002409496 -0.000965763 0.001596780 0.002334084 -0.003109284 0.003577403 -0.001085498 -0.001737095 -0.001110475 0.000029173 0.004037814 -0.034819177 -0.009936041 0.008132524 0.003322358 -0.002102421 0.000693324 -0.001913264 0.003515713 0.002053834 -0.002524319 -0.000003421 -0.000861455 0.016648059 0.021050067 -0.028523003 -0.001334690 -0.004463827 0.007015195 -0.014696606 -0.010576852 0.005762187 0.000720610 -0.003824620 -0.007243191 -0.000983174 0.001833710 0.007841858 0.001564435 -0.007881490 0.000166486 0.006063022 -0.000073776 -0.003769531 -0.006000428 0.000253142 -0.004530795 -0.000316580 0.008493679 -0.000919336 0.000678867 -0.001074168 -0.008246917 -0.001342693 -0.007255882 0.002693147 0.000330567 0.000510858 0.007283754 0.000861268 0.000755238 0.008202609 0.001606830 -0.008294182 0.001199827 -0.005657111 -0.002037182 0.004980701 -0.000085404 0.006791405 0.001141620 0.005042245 -0.001702235 0.005584881 -0.007033112 -0.002290704 0.001486524 -0.002054952 0.007381278 -0.000504151 -0.000921154 -0.001008616 -0.007511310 0.000284505 0.005750681 -0.004699947 -0.001428288 0.003061873 -0.007048975 0.003223535 0.001703235 0.002584536 -0.001448228 -0.004607482 0.002694575 -0.005071742 -0.008843390 -0.018308354 0.034819177 0.009177461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.026773468342 -980.027644191757 -0.000870723415 -980.027646437998 -0.000002246241 -980.027649994144 -0.000003556146 -980.027634363646 0.000015630498 -980.027633760890 0.000000602756 -980.027634592398 -0.000000831508 -980.027634604914 -0.000000012516 -980.027634630096 -0.000000025181 -980.027634631356 -0.000000001260 -980.027634631398 -0.000000000042 -980.027634631385 0.000000000013 -980.027634631 12 9.759152415539e+02 -4.246026092808e+03 1.317653827889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080711 -18.807632 -18.764016 -10.032140 -9.952408 -9.935230 -9.924199 -9.908774 -9.896041 -9.892438 -9.892060 -9.891604 -9.884217 -9.882547 -7.682580 -5.705924 -5.701273 -5.690922 -1.009476 -0.932458 -0.751713 -0.741271 -0.709494 -0.678986 -0.661850 -0.643230 -0.594358 -0.567445 -0.561344 -0.522221 -0.501950 -0.492881 -0.450644 -0.448131 -0.435561 -0.420753 -0.410252 -0.396022 -0.390335 -0.378621 -0.371091 -0.361728 -0.358757 -0.352479 -0.346407 -0.337784 -0.330705 -0.319682 -0.314515 -0.310109 -0.297320 -0.293522 -0.288367 -0.283806 -0.277984 -0.273804 -0.272698 -0.258010 -0.231614 -0.204014 -0.049623 0.001069 0.018530 0.048055 0.069047 0.081456 0.090534 0.101172 0.106577 0.109025 0.118150 0.121100 0.133144 0.141013 0.142387 0.148214 0.150321 0.154908 0.158156 0.163621 0.171033 0.174521 0.179505 0.180470 0.183867 0.192255 0.197412 0.198457 0.209243 0.210295 0.218969 0.224623 0.226377 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15.958959 15.957953 15.958449 15.957681 15.957674 18.391336 17.451697 17.458829 17.473465 2.487430 2.812805 1.416912 1.511314 1.387453 1.761170 1.472907 1.623578 1.609860 1.400886 1.526480 1.356219 1.702060 1.310721 1.308831 1.257942 0.942386 0.993101 1.660678 1.341973 1.259915 1.161208 1.443516 1.198357 1.170168 1.149406 1.232066 1.368979 1.144937 1.368727 1.856493 1.188257 1.276384 1.252319 1.781513 1.188073 1.208080 1.288355 1.456194 2.172751 2.392170 1.874521 2.261440 1.723458 1.925272 2.012379 1.070154 1.107291 1.064843 1.147671 1.222109 1.187679 1.164762 1.065713 1.165202 1.110623 1.391397 0.955293 1.164988 1.232496 1.260568 1.333669 1.393082 0.935763 1.051028 1.415593 1.141026 1.228466 1.362683 1.327533 1.309664 1.418927 1.625013 1.454255 1.591972 1.416277 1.271479 1.343943 1.470689 1.393859 1.330641 1.339241 1.710011 1.321117 1.502379 1.449375 1.324494 1.390414 1.360987 1.638639 1.648988 1.895139 1.783039 2.164772 1.701693 2.265561 2.555881 2.441317 2.187642 2.037540 1.806633 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|35 H 1S|2S|36 H 1S|2S 0.74103 1.22738 0.97705 1.00966 1.07201 0.88151 1.79837 1.80809 1.78966 0.21152 0.21021 0.21199 0.69231 0.81463 0.59328 0.67059 0.90919 0.39296 1.13241 0.85926 0.95181 0.89805 0.97673 1.23401 1.20267 0.15478 0.44241 0.41445 1.13254 0.85916 0.97671 0.85773 1.30991 1.02388 1.04119 0.45087 0.33352 0.26018 1.17433 0.81408 0.72322 0.57929 0.85044 0.86743 0.89704 0.01555 -0.00102 0.09930 1.17430 0.81419 0.72050 0.65062 0.85710 0.90097 0.89714 0.06199 0.17910 0.16878 1.17429 0.81427 0.72185 0.64576 0.93003 0.85188 0.87399 0.18493 0.09183 0.11886 1.17430 0.81423 0.72415 0.61662 0.85856 0.90254 0.89208 0.04260 0.17745 0.16325 1.17445 0.81406 0.74623 0.65057 0.73372 0.94150 0.89849 0.03869 0.20202 0.14405 1.17431 0.81427 0.72376 0.61198 0.85415 0.89955 0.89579 0.04662 0.17143 0.16189 1.17424 0.81439 0.72341 0.69015 0.91616 0.90891 0.87966 0.23850 0.21832 0.15495 1.17426 0.81436 0.72481 0.68541 0.88316 0.91282 0.90371 0.16707 0.22362 0.20783 1.17467 0.81398 0.80907 0.24172 0.84387 0.76006 0.82387 0.03365 0.13382 0.09277 1.17425 0.81417 0.72653 0.62941 0.84927 0.91889 0.91792 0.05441 0.18036 0.18283 1.17433 0.81428 0.71603 0.78730 0.80169 0.90762 0.92577 0.10458 0.20861 0.26373 0.51442 0.27545 0.51379 0.28455 0.51345 0.29804 0.51267 0.26507 0.51576 0.27532 0.51508 0.28179 0.51330 0.29640 0.51358 0.25586 0.51275 0.25749 0.51397 0.29013 0.51402 0.29146 0.51258 0.26650 0.51069 0.27055 0.51237 0.27029 0.51125 0.27125 0.51083 0.27905 0.51092 0.27860 0.50268 0.23466 0.50717 0.24821 0.50733 0.19868 0.50989 0.22055 0.49454 0.41276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.011455 -0.266591 -0.245682 -0.019677 -0.424690 -0.407709 -0.365784 -0.343784 -0.353748 -0.718700 -0.697040 0.272511 -0.448045 -0.703924 0.210132 0.201656 0.188516 0.222263 0.208917 0.203130 0.190300 0.230566 0.229767 0.195906 0.194517 0.220920 0.218763 0.217335 0.217494 0.210120 0.210489 0.262660 0.244618 0.293997 0.269563 0.092693 0.00000 -1.18175797e+00 8.44980952e-02 -6.69066104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0037 0.2148 -1.7006 3.4584 -111.3873 -96.5644 -95.6933 0.0888 -6.9189 3.9289 -10.1723 4.6506 5.5217 0.0888 -6.9189 3.9289 -255.5465 -12.4366 5.7119 -44.0507 -15.2794 -10.4455 -23.6864 -0.1695 3.2685 10.5175 -10615.1323 -638.9794 -435.7549 -80.3392 87.7185 -29.5158 -2.0789 95.2124 1.3036 -1694.8861 -1526.0072 -197.3430 32.1968 50.5970 8.1138 0 -980.0276346 6.341E-9 3.054E-5 -7.5628399,3.4575706,4.1052693,0.066043,-5.1440666,2.9210082 C01 [X(C11H22O2S1)] -1.181758 0.0844981 -0.6690661 @ -0.000055049 0.000029541 0.000080098 0.000101897 0.000050230 0.000023566 -0.000007987 0.000017913 -0.000050797 -0.000021428 -0.000015993 0.000013280 0.000005016 0.000008398 -0.000007446 0.000010857 -0.000008148 0.000018530 -0.000001729 0.000018482 0.000001225 -0.000019047 -0.000068865 -0.000008845 0.000014471 0.000001927 -0.000001198 -0.000017338 -0.000008522 -0.000012258 0.000005328 0.000003210 -0.000014672 -0.000116700 -0.000059226 0.000093734 0.000025176 0.000016267 -0.000096675 0.000097511 0.000051293 -0.000031293 0.000008448 -0.000006674 -0.000015758 -0.000008932 -0.000008481 -0.000004124 0.000003153 -0.000029617 -0.000009326 0.000013377 0.000020041 -0.000006943 -0.000015758 0.000016848 0.000000479 -0.000010908 0.000020469 -0.000001181 0.000014278 -0.000003468 -0.000013700 0.000028010 -0.000010039 0.000019803 0.000009052 0.000012166 -0.000004703 -0.000003303 -0.000007630 0.000009841 -0.000001158 -0.000019583 -0.000017517 -0.000022812 -0.000009767 0.000010803 0.000003882 0.000010898 0.000020184 0.000002111 -0.000003150 0.000023888 -0.000013528 -0.000014651 -0.000001784 -0.000003815 0.000012037 -0.000002939 -0.000000639 0.000001113 -0.000022379 0.000005311 0.000023387 0.000041634 -0.000011801 0.000017277 0.000008077 -0.000018971 -0.000015686 0.000012375 -0.000021438 -0.000026760 -0.000008722 0.000024464 -0.000015235 -0.000045258 196.18149999999991 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000092640 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7397.inp" -scrdir="/scratch/" chk=000092640-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 000092640 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000037 0.110918 0.028725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.213617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.4293908793 192 436 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.249722 0.000000 4.741977 2.331536 0.000000 7.670155 2.450188 4.265469 0.000000 9.055530 3.813950 5.184700 1.554753 0.000000 7.811057 2.979095 4.937509 1.556306 2.608733 0.000000 10.245460 5.040398 6.660511 2.604823 1.545162 3.145996 0.000000 6.630130 1.497968 2.763111 1.535567 2.510269 2.565991 3.921519 0.000000 11.576682 6.349315 7.695498 3.976684 2.573293 4.604229 1.546206 5.076625 0.000000 8.432499 3.823741 5.264127 2.621048 3.140124 1.545962 3.716626 3.212119 4.897646 0.000000 12.793853 7.604575 9.129078 5.179339 3.954242 5.562281 2.575683 6.441061 1.543806 5.879603 0.000000 4.238419 1.393480 1.253397 3.744563 4.956460 4.251661 6.302363 2.456578 7.516157 4.831459 8.848726 0.000000 2.856330 2.400005 2.477081 4.832620 6.209855 5.070239 7.422805 3.793935 8.744727 5.748709 9.983950 1.523800 0.000000 1.894256 3.735416 2.893042 6.178453 7.448041 6.547152 8.743436 4.973737 9.983519 7.142243 11.283580 2.536376 1.536554 0.000000 7.561298 2.600858 4.630977 1.110761 2.167746 2.162163 2.829660 2.140928 4.233754 3.536989 5.281130 3.939945 4.826000 6.165542 0.000000 9.350361 4.175108 5.204678 2.195506 1.109551 2.899170 2.178234 2.760704 2.820415 2.848464 4.252107 5.162773 6.506437 7.696886 3.092227 0.000000 9.111546 4.013706 5.097456 2.180755 1.110514 3.547635 2.169654 2.682400 2.758044 4.155030 4.207788 5.011033 6.326777 7.420105 2.491469 1.773076 0.000000 6.914920 2.556136 4.642555 2.170225 3.537567 1.106571 4.152313 2.744328 5.648987 2.179489 6.580165 3.755199 4.293092 5.814263 2.480786 3.872467 4.339817 0.000000 8.603414 3.888362 5.973162 2.178341 2.897690 1.107108 2.855077 3.499790 4.336113 2.174899 5.021111 5.222452 5.930805 7.436721 2.421755 3.345615 3.878295 1.770224 0.000000 10.433998 5.293343 7.030642 2.884020 2.188897 2.832902 1.108521 4.292709 2.174326 3.190140 2.792361 6.591449 7.624966 9.027330 3.235689 2.522867 3.093039 3.872947 2.321571 0.000000 10.139741 5.095899 6.905767 2.807879 2.181771 3.415150 1.110333 4.194226 2.180860 4.347336 2.806191 6.410163 7.395263 8.722243 2.579403 3.095005 2.548356 4.249904 2.949249 1.776321 0.000000 6.846728 2.118017 2.743804 2.200089 2.707691 3.536683 4.158088 1.105808 5.100572 4.202865 6.527536 2.731793 4.133693 5.079934 2.523713 3.032261 2.405060 3.775107 4.352360 4.769713 4.365490 0.000000 6.856689 2.123666 2.664654 2.213118 2.870244 2.833328 4.328588 1.105474 5.355068 2.906526 6.767597 2.686736 4.090987 5.178517 3.091086 2.672196 3.160285 3.075234 3.876746 4.566369 4.832591 1.789425 0.000000 11.817024 6.578654 7.706779 4.274722 2.795920 4.796339 2.178476 5.205465 1.109368 4.741336 2.181465 7.657098 8.965416 10.174404 4.778459 2.586647 3.062232 5.886815 4.673356 2.529904 3.094290 5.270342 5.253454 0.000000 11.570788 6.432462 7.606485 4.232750 2.798520 5.168238 2.179456 5.136268 1.109218 5.591911 2.182191 7.514322 8.783230 9.917888 4.369278 3.154992 2.521629 6.148846 5.018658 3.089670 2.533048 4.920328 5.498049 1.774505 0.000000 9.413059 4.589657 5.904204 2.924546 2.857382 2.208826 3.219172 3.672145 4.150891 1.105305 5.103558 5.615400 6.671357 8.027048 3.881846 2.340984 3.900838 3.110938 2.539484 2.628335 4.055167 4.496312 3.326926 3.838919 4.931073 0.000000 8.714123 4.533735 6.012793 3.564693 4.160622 2.191144 4.511161 4.177542 5.687079 1.105205 6.482071 5.486549 6.192891 7.609323 4.344295 3.898065 5.208909 2.499538 2.512187 3.786370 5.070155 5.218780 3.871108 5.529508 6.481280 1.782547 0.000000 7.887327 3.512167 4.516832 2.904354 3.486178 2.211975 4.406833 2.929100 5.500423 1.105772 6.644119 4.258360 5.252989 6.532477 3.913469 3.018172 4.337238 2.565980 3.110876 4.068380 5.081593 3.907401 2.295220 5.236323 6.065149 1.786198 1.779972 0.000000 13.724062 8.515162 9.892075 6.113895 4.771271 6.568726 3.538971 7.275772 2.203671 6.777452 1.105430 9.707858 10.905020 12.157925 6.254283 4.943591 4.884425 7.609838 6.084084 3.808145 3.822751 7.269430 7.542261 2.527584 2.530962 5.920659 7.396303 7.477962 0.000000 12.976509 7.806045 9.429658 5.358387 4.277487 5.426324 2.840741 6.703212 2.198176 5.592437 1.106448 9.086711 10.166427 11.534956 5.543670 4.464407 4.776149 6.442412 4.775534 2.604018 3.167404 6.960454 6.949581 2.548922 3.108640 4.781539 6.030478 6.452841 1.786874 0.000000 12.755778 7.686609 9.350458 5.328833 4.282034 5.764419 2.845043 6.652706 2.198305 6.337876 1.106403 8.969776 10.009470 11.311956 5.197483 4.820126 4.448769 6.689238 5.121302 3.157893 2.623027 6.700462 7.140409 3.108178 2.547553 5.704161 6.922975 7.149408 1.786897 1.785689 0.000000 2.975723 2.793009 3.054370 5.068833 6.502073 4.970937 7.656322 4.159863 9.032615 5.477161 10.227612 2.143887 1.107583 2.175156 5.180894 6.706511 6.790547 4.082886 5.828088 7.701353 7.693473 4.729277 4.283616 9.193794 9.198952 6.484457 5.742601 4.963077 11.179985 10.293099 10.302309 0.000000 3.112707 2.500350 3.269915 4.746736 6.186333 4.999962 7.251480 3.970415 8.626428 5.934511 9.768064 2.153474 1.104773 2.200358 4.496553 6.657278 6.293849 4.168838 5.706883 7.470881 7.063250 4.288600 4.517884 8.978522 8.653957 6.857484 6.359098 5.633150 10.725512 9.964436 9.675847 1.769070 0.000000 2.421849 4.117821 2.709954 6.507908 7.682770 6.853758 9.064355 5.174358 10.238637 7.227621 11.602926 2.769285 2.186328 1.100844 6.666650 7.778938 7.662106 6.190863 7.828228 9.329572 9.169811 5.279658 5.153221 10.314112 10.183358 8.077467 7.697253 6.477939 12.436795 11.839995 11.729276 2.550298 3.113187 0.000000 2.478825 3.994831 3.047395 6.340156 7.509206 6.940531 8.810380 5.113014 9.975365 7.651641 11.287941 2.850862 2.197278 1.101218 6.220504 7.833543 7.322917 6.299500 7.798982 9.220185 8.725446 4.988462 5.443102 10.220897 9.790372 8.460010 8.228501 7.079810 12.122365 11.639839 11.265071 3.103098 2.555280 1.781123 0.000000 1.386584 5.219556 5.186785 7.520524 8.938598 7.714129 10.005430 6.657565 11.366970 8.563060 12.495177 4.463036 3.033633 2.466544 7.214610 9.390449 8.962979 6.796872 8.379573 10.229893 9.752286 6.834715 7.094588 11.733747 11.331931 9.537948 8.860277 8.174886 13.449726 12.707629 12.339978 3.343947 2.776237 3.371086 2.694114 0.000000 C11H22O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:11,10,9,6,7,5,13,14,8,4,12,3,2,1/CRV:11.3,12.1/rA:36SOO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6443085 0.1448084 0.1420034 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42554 LenC2= 7458 LenP2D= 23599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -979.648479838556 -979.638653707414 0.009826131143 -979.870043880514 -0.231390173100 -979.067544385578 0.802499494935 -979.953767248450 -0.886222862872 -980.024474019807 -0.070706771356 -980.027257783477 -0.002783763670 -980.027615217843 -0.000357434367 -980.027633156690 -0.000017938846 -980.027631149227 0.000002007463 -980.027631170766 -0.000000021539 -980.027631223206 -0.000000052440 -980.027631330090 -0.000000106884 -980.027631358090 -0.000000028000 -980.027631359011 -0.000000000921 -980.027631359045 -0.000000000035 -980.027631359066 -0.000000000021 -980.027631359 17 9.759152954646e+02 -4.246026114020e+03 1.317653796317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257607. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.47D+02 3.38D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 2.27D+01 1.35D+00. 108 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 8.45D-02 3.15D-02. 108 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 5.49D-05 7.42D-04. 47 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 3.29D-09 6.99D-06. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 3.23D-13 7.03D-08. 1 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 1.06D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 483 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.771 6.502 117.648 -1.702 -4.751 123.262 237.055 9.566 193.230 0.169 -18.510 228.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.300S 2017-06-19T22:02:49.000+02:00 -88.08071 -18.80764 -18.76402 -10.03214 -9.95241 -9.93523 -9.92420 -9.90877 -9.89604 -9.89244 -9.89206 -9.89160 -9.88422 -9.88255 -7.68258 -5.70592 -5.70127 -5.69092 -1.00948 -0.93246 -0.75171 -0.74127 -0.70949 -0.67899 -0.66185 -0.64323 -0.59436 -0.56745 -0.56134 -0.52222 -0.50195 -0.49288 -0.45064 -0.44813 -0.43556 -0.42075 -0.41025 -0.39602 -0.39033 -0.37862 -0.37109 -0.36173 -0.35876 -0.35248 -0.34641 -0.33779 -0.33071 -0.31968 -0.31452 -0.31011 -0.29732 -0.29352 -0.28837 -0.28381 -0.27798 -0.27380 -0.27270 -0.25801 -0.23162 -0.20401 -0.04963 0.00107 0.01853 0.04805 0.06905 0.08146 0.09054 0.10117 0.10658 0.10902 0.11815 0.12110 0.13314 0.14101 0.14239 0.14821 0.15032 0.15491 0.15816 0.16362 0.17103 0.17452 0.17950 0.18047 0.18386 0.19225 0.19741 0.19846 0.20924 0.21029 0.21897 0.22462 0.22638 0.24154 0.24953 0.25608 0.26185 0.26646 0.27296 0.27557 0.28097 0.29569 0.30152 0.30663 0.32584 0.32937 0.33827 0.34342 0.35795 0.36630 0.36897 0.37848 0.39805 0.40381 0.41888 0.43143 0.44145 0.46043 0.46560 0.47998 0.48806 0.49411 0.49715 0.50477 0.52835 0.53624 0.55856 0.56821 0.57913 0.60175 0.61305 0.63019 0.65855 0.71466 0.72474 0.74357 0.77494 0.84106 0.84843 0.85803 0.89817 0.90215 0.91394 0.92023 0.93971 0.94333 0.95551 0.97624 0.99234 1.01059 1.02370 1.03653 1.06637 1.07455 1.08136 1.08923 1.09825 1.10920 1.11283 1.12560 1.14150 1.14565 1.17835 1.18399 1.19617 1.21664 1.27263 1.30534 1.34969 1.36420 1.38154 1.51032 1.64524 1.74519 5.11482 5.14670 5.14888 7.32865 22.38419 22.46848 22.53889 22.54610 22.58204 22.60840 22.63343 22.64554 22.66679 22.67489 22.68812 41.50320 41.53989 191.55536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.011456 -0.266584 -0.245649 -0.019343 -0.424788 -0.407811 -0.365813 -0.343879 -0.353766 -0.718729 -0.697059 0.272434 -0.448016 -0.703926 0.210074 0.201659 0.188529 0.222271 0.208926 0.203144 0.190304 0.230576 0.229776 0.195911 0.194529 0.220926 0.218774 0.217343 0.217499 0.210127 0.210495 0.262656 0.244616 0.293997 0.269562 0.092690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O C C C C C C C C C C C 0.081234 -0.266584 -0.245649 0.190731 -0.034599 0.023386 0.027636 0.116472 0.036674 -0.061686 -0.058938 0.272434 0.059256 -0.140367 0.00000 -1.15902660e+00 6.52009180e-02 -7.09781687e-01 1.88771389e+02 6.50209512e+00 1.17647903e+02 -1.70152815e+00 -4.75088720e+00 1.23261927e+02 -17.5292 0.0016 0.0022 0.0026 4.3339 7.2689 18.3011 24.2408 34.7757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2107 24.0417 34.7432 41.4738 58.4495 66.9585 67.8207 106.7053 119.7936 142.8461 170.0174 181.4039 198.0990 228.7842 234.3040 245.0224 259.5535 279.4295 282.8720 309.4580 397.4324 462.9845 490.8107 535.0826 560.7752 636.8814 714.7066 728.7389 732.4666 761.8024 775.9413 806.2345 838.5729 872.3401 890.6096 912.7353 926.1903 959.6950 976.5847 998.3464 1026.4139 1027.2185 1039.1608 1071.0932 1078.1414 1092.3825 1128.3727 1133.5841 1154.1528 1157.9656 1163.9045 1202.0488 1213.1772 1250.8683 1252.8099 1269.7708 1273.6550 1281.4125 1290.9621 1299.1894 1327.5061 1333.7657 1345.0550 1355.4776 1358.8558 1373.7025 1389.7970 1395.1943 1441.9073 1454.4889 1459.0659 1465.2714 1472.8177 1476.0870 1477.3453 1479.6910 1485.3939 1489.7233 1491.7164 1632.8162 2435.7022 2955.4232 2959.2957 2967.4112 2968.9263 2972.7083 2980.5022 2993.1038 2998.5330 3002.5668 3004.2691 3010.3426 3036.0343 3039.0440 3051.9455 3062.6413 3067.1115 3069.2700 3072.1393 3073.2184 3077.1615 3127.1062 4.8316 3.6806 2.6141 4.3545 3.1223 1.8582 2.6725 3.8746 2.5960 1.9019 3.6470 3.2912 3.0921 1.1129 1.1275 1.4916 2.5036 3.0041 5.5707 2.2906 3.4592 3.0715 2.6861 2.3924 2.9226 6.2681 2.2821 1.1003 1.4999 1.4505 1.5447 1.3782 1.3888 4.9486 1.9686 1.3073 4.9793 1.6568 2.1698 1.8751 1.4585 1.6167 2.5904 3.9625 2.4492 2.0702 1.8739 2.4046 2.1767 1.2387 2.2796 1.1976 1.4165 1.2587 1.2394 1.2011 1.1560 1.1599 1.0717 1.2477 1.4492 1.5231 1.5230 1.3763 1.5627 1.5519 1.2176 1.2223 1.0809 1.0894 1.0716 1.0720 1.0731 1.0578 1.0429 1.0733 1.0719 1.0511 1.0745 9.8293 1.0383 1.0590 1.0594 1.0790 1.0616 1.0363 1.0365 1.0789 1.0812 1.0618 1.0581 1.1007 1.1038 1.1000 1.0592 1.0981 1.1054 1.1009 1.0993 1.1004 1.0999 1.1065 0.0008 0.0013 0.0019 0.0044 0.0063 0.0049 0.0072 0.0260 0.0219 0.0229 0.0621 0.0638 0.0715 0.0343 0.0365 0.0528 0.0994 0.1382 0.2626 0.1292 0.3219 0.3879 0.3812 0.4036 0.5415 1.4980 0.6868 0.3443 0.4741 0.4960 0.5480 0.5278 0.5754 2.2187 0.9200 0.6417 2.5166 0.8991 1.2193 1.1011 0.9053 1.0051 1.6481 2.6784 1.6773 1.4555 1.4057 1.8206 1.7083 0.9786 1.8195 1.0195 1.2283 1.1603 1.1461 1.1410 1.1049 1.1221 1.0523 1.2408 1.5047 1.5963 1.6234 1.4898 1.7001 1.7254 1.3857 1.4018 1.3241 1.3579 1.3441 1.3560 1.3715 1.3579 1.3410 1.3846 1.3934 1.3744 1.4087 15.4401 3.6294 5.4498 5.4665 5.5981 5.5131 5.3955 5.4248 5.6945 5.7277 5.6398 5.6266 5.8768 5.9944 5.9860 5.8127 6.0686 6.1268 6.1104 6.1128 6.1231 6.1361 6.3753 0.2063 1.9424 0.8075 0.1438 0.2697 0.0873 0.9003 0.1300 0.7657 0.8361 2.8714 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