Gaussian 09 GINC-KIMIK2065 CBGUSER 000143849 EM64L-G09RevD.01 19-Jul-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 132.1177 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31279.inp" -scrdir="/scratch/" chk=000143849.chk nprocshared=4 mem=3GB #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 000143849 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 5 6 7 4 12 13 4 8 9 10 14 15 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.5572 1.553 1.5445 1.5435 1.5384 1.0953 1.096 1.5547 1.5375 1.5379 1.5421 1.0965 1.0963 1.5241 1.0983 1.0966 1.095 1.0958 1.0963 1.0947 1.0963 1.0958 1.0962 1.0945 1.0957 1.0957 1.0956 1.0958 1.0957 1.0967 1.0946 1.0933 1.0953 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 6 1 1 1 4 4 12 4 4 4 8 8 9 2 2 2 3 3 14 1 1 1 11 11 16 1 1 1 18 18 19 1 1 1 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 5 5 5 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 4 12 13 12 13 13 8 9 10 9 10 10 3 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.2508 107.8525 110.2264 109.8697 108.0324 107.4605 115.492 109.1344 107.0315 109.5661 109.1579 106.0194 111.3547 111.2539 108.0631 109.2667 108.4198 108.3878 115.5881 109.228 109.2867 108.2009 107.8322 106.3035 115.7278 109.0122 109.8691 107.6514 108.4565 105.6324 111.7783 111.2456 111.0323 107.931 107.1203 107.5253 111.9054 110.977 111.2687 106.9413 108.0165 107.5153 111.0134 112.1638 110.8701 107.0614 107.6336 107.892 111.5042 110.8106 111.1072 107.776 107.7604 107.7166 111.3751 110.6468 112.507 107.3175 108.3883 106.343 111.8296 109.6654 111.6314 107.343 108.757 107.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 12 12 12 13 13 13 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 14 15 3 14 15 3 14 15 2 14 15 2 14 15 2 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -61.5835 62.3437 176.6605 176.6123 -59.4606 54.8562 59.5722 -176.5006 -62.1838 -60.6643 177.8661 62.5524 60.0037 -61.466 -176.7796 176.9512 55.4815 -59.8322 55.5947 176.3281 -63.96 -68.2798 52.4535 172.1655 174.4155 -64.8512 54.8607 -69.6637 170.961 51.2833 54.5568 -64.8185 175.5038 173.053 53.6777 -66.0 -176.9668 60.771 -55.1442 59.3324 -62.9299 -178.845 -56.3588 -178.6211 65.4637 -62.746 60.0617 174.6563 175.0983 -62.094 52.5005 56.2254 179.0331 -66.3723 -177.0427 63.2312 -57.4552 -53.7455 -173.4715 65.842 64.1992 -55.5269 -176.2134 -179.0662 60.8816 -58.8326 57.5768 -62.4754 177.8104 -60.388 179.5598 59.8456 51.9533 171.233 -69.9755 172.7716 -67.9487 50.8428 -68.7254 50.5543 169.3459 -61.4447 179.5979 60.6614 60.7513 -58.2061 -177.1426 174.5994 55.642 -63.2945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 6555 NPrTT= 31678 LenC2= 6298 LenP2D= 21287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.97D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00229 0.00231 0.00234 0.00242 0.00255 0.00271 0.00279 0.00365 0.00497 0.03136 0.03167 0.03366 0.04389 0.04538 0.04684 0.04735 0.04772 0.04899 0.05042 0.05129 0.05326 0.05340 0.05359 0.05368 0.05413 0.05446 0.05449 0.05460 0.05472 0.05479 0.05508 0.05576 0.05606 0.08850 0.08931 0.09070 0.12526 0.12601 0.12633 0.14253 0.14444 0.14641 0.14823 0.15747 0.15872 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16038 0.16085 0.16597 0.21933 0.22110 0.23502 0.26969 0.27069 0.27938 0.28125 0.28248 0.28522 0.28796 0.29116 0.31102 0.31802 0.33648 0.33900 0.34037 0.34088 0.34090 0.34097 0.34102 0.34128 0.34145 0.34152 0.34154 0.34158 0.34163 0.34172 0.34198 0.34209 0.34222 0.34236 0.34294 0.34382 0.34387 0.34431 0.34776 0.35427 RFO step: Lambda=-2.22510316D-07. 1 2 3 0.00154921 0.00000127 0.00000000 0.00000101 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.95729 2.95476 2.93644 2.93608 2.92103 2.09354 2.09619 2.95653 2.93370 2.93609 2.93312 2.09699 2.09613 2.91923 2.09744 2.09508 2.08961 2.09185 2.09172 2.08907 2.09160 2.09165 2.09104 2.08845 2.09226 2.09131 2.09195 2.09181 2.09183 2.09107 2.08850 2.08851 2.08979 2.08925 1.95876 1.88343 1.92700 1.91938 1.88638 1.88784 2.02377 1.88914 1.87305 1.90879 1.90857 1.85283 1.93603 1.88187 1.93739 1.89757 1.91203 1.89792 2.02602 1.90771 1.90774 1.87745 1.88035 1.85718 2.02971 1.87845 1.89750 1.90166 1.90065 1.84737 1.95050 1.93770 1.93196 1.88360 1.87585 1.88146 1.95020 1.92998 1.93800 1.87635 1.88444 1.88220 1.92862 1.95063 1.93716 1.87737 1.88208 1.88541 1.93788 1.93849 1.93793 1.88254 1.88242 1.88219 1.93683 1.92921 1.95101 1.88253 1.88417 1.87748 1.95185 1.92881 1.94903 1.87472 1.88072 1.87524 -1.00653 1.14507 3.13800 -3.12405 -0.97244 1.02048 1.09922 -3.03236 -1.03943 -0.97317 -3.11108 1.17866 1.12358 -1.01432 -3.00778 -3.10223 1.04305 -0.95041 1.01581 3.11983 -1.07445 -1.12600 0.97802 3.06692 3.10071 -1.07845 1.01045 -1.13908 3.05474 0.96602 1.00940 -1.07995 3.11450 3.08690 0.99754 -1.09119 3.13203 1.00548 -1.02074 0.99074 -1.13581 3.12115 -1.03135 3.12529 1.09907 -1.07661 1.06590 3.06175 3.13065 -1.01003 0.98582 1.05350 -3.08718 -1.09133 -3.06299 1.13017 -0.97586 -0.99654 -3.08656 1.09059 1.07536 -1.01466 -3.12069 3.13574 1.04104 -1.05326 1.03544 -1.05926 3.12963 -1.04531 -3.14001 1.04888 0.96460 3.05247 -1.13990 3.10862 -1.08669 1.00413 -1.10288 0.98500 3.07581 -1.02766 -3.11527 1.08151 1.09804 -0.98957 -3.07598 3.10534 1.01773 -1.06868 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00009 -0.00002 0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00007 0.00001 0.00002 0.00004 0.00001 -0.00005 0.00000 0.00005 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00011 0.00003 0.00005 0.00007 -0.00002 -0.00006 0.00006 -0.00005 -0.00012 0.00013 0.00002 -0.00005 0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00000 -0.00003 -0.00009 -0.00005 0.00010 0.00007 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00012 0.00015 -0.00002 -0.00003 0.00005 0.00010 -0.00003 -0.00003 -0.00006 0.00015 -0.00016 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00009 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00004 -0.00007 -0.00002 0.00006 0.00000 0.00008 -0.00005 0.00002 -0.00003 -0.00001 -0.00002 0.00005 -0.00001 0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00005 0.00007 -0.00004 0.00000 -0.00008 0.00002 -0.00001 -0.00002 -0.00003 0.00009 -0.00005 -0.00003 -0.00002 0.00004 0.00001 0.00006 -0.00006 0.00139 0.00124 0.00121 0.00140 0.00124 0.00122 0.00142 0.00126 0.00124 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2.09612 2.95663 2.93373 2.93576 2.93316 2.09712 2.09609 2.91919 2.09745 2.09517 2.08967 2.09187 2.09179 2.08911 2.09167 2.09167 2.09114 2.08844 2.09232 2.09131 2.09197 2.09182 2.09188 2.09126 2.08853 2.08853 2.08989 2.08928 1.95842 1.88348 1.92729 1.91947 1.88632 1.88783 2.02356 1.88891 1.87330 1.90852 1.90891 1.85298 1.93621 1.88220 1.93719 1.89761 1.91187 1.89775 2.02612 1.90740 1.90775 1.87760 1.88045 1.85713 2.02969 1.87863 1.89758 1.90166 1.90038 1.84742 1.95058 1.93775 1.93190 1.88362 1.87573 1.88148 1.95034 1.92986 1.93800 1.87629 1.88448 1.88219 1.92897 1.95060 1.93711 1.87727 1.88195 1.88535 1.93781 1.93850 1.93804 1.88259 1.88246 1.88206 1.93684 1.92927 1.95095 1.88245 1.88434 1.87737 1.95190 1.92869 1.94900 1.87466 1.88090 1.87521 -1.00464 1.14628 3.13940 -3.12208 -0.97117 1.02195 1.10101 -3.03126 -1.03814 -0.97288 -3.11091 1.17864 1.12377 -1.01425 -3.00789 -3.10204 1.04311 -0.95052 1.01341 3.11755 -1.07671 -1.12807 0.97606 3.06499 3.09868 -1.08037 1.00856 -1.14107 3.05281 0.96418 1.00714 -1.08216 3.11239 3.08469 0.99539 -1.09325 3.13146 1.00489 -1.02110 0.99083 -1.13573 3.12146 -1.03147 3.12515 1.09916 -1.07723 1.06505 3.06096 3.12967 -1.01123 0.98468 1.05265 -3.08825 -1.09234 -3.06235 1.13073 -0.97518 -0.99537 -3.08547 1.09181 1.07625 -1.01385 -3.11976 3.13456 1.03984 -1.05437 1.03384 -1.06089 3.12809 -1.04664 -3.14136 1.04761 0.96318 3.05101 -1.14150 3.10719 -1.08817 1.00250 -1.10447 0.98336 3.07403 -1.02589 -3.11338 1.08353 1.10002 -0.98747 -3.07374 3.10722 1.01974 -1.06654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000020 0.007104 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.837948e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 5 6 7 4 12 13 4 8 9 10 14 15 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.5649 1.5636 1.5539 1.5537 1.5457 1.1079 1.1093 1.5645 1.5524 1.5537 1.5521 1.1097 1.1092 1.5448 1.1099 1.1087 1.1058 1.107 1.1069 1.1055 1.1068 1.1069 1.1065 1.1052 1.1072 1.1067 1.107 1.1069 1.1069 1.1065 1.1052 1.1052 1.1059 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 6 1 1 1 4 4 12 4 4 4 8 8 9 2 2 2 3 3 14 1 1 1 11 11 16 1 1 1 18 18 19 1 1 1 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 5 5 5 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 4 12 13 12 13 13 8 9 10 9 10 10 3 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.2286 107.9124 110.4088 109.9726 108.0819 108.1653 115.9536 108.2396 107.3177 109.3658 109.3532 106.1595 110.9263 107.8232 111.0042 108.7228 109.5513 108.7431 116.0826 109.3036 109.3056 107.5701 107.7361 106.4085 116.2937 107.627 108.7189 108.9572 108.8991 105.8468 111.7554 111.0218 110.6932 107.9222 107.4782 107.7999 111.7381 110.5797 111.0392 107.5068 107.9706 107.8423 110.5017 111.7626 110.9908 107.5656 107.835 108.0259 111.0325 111.067 111.0354 107.8616 107.8549 107.8414 110.9721 110.5357 111.7848 107.8611 107.9549 107.5719 111.8326 110.5128 111.6714 107.4138 107.7572 107.4432 -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 = 0.0001|-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 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 5 5 5 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 12 12 12 13 13 13 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 14 15 3 14 15 3 14 15 2 14 15 2 14 15 2 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -57.6702 65.6078 179.7941 -178.9948 -55.7167 58.4695 62.9807 -173.7412 -59.555 -55.7585 -178.2516 67.532 64.3765 -58.1165 -172.333 -177.7447 59.7622 -54.4542 58.2015 178.7529 -61.5617 -64.5152 56.0362 175.7216 177.6577 -61.7909 57.8945 -65.2646 175.024 55.3486 57.8346 -61.8768 178.4478 176.8662 57.1547 -62.5206 179.4523 57.61 -58.4839 56.7652 -65.0771 178.829 -59.0918 179.0659 62.972 -61.685 61.0715 175.4251 179.373 -57.8705 56.4831 60.3611 -176.8824 -62.5288 -175.4965 64.7542 -55.9128 -57.0977 -176.847 62.486 61.6137 -58.1356 -178.8026 179.6648 59.6471 -60.3471 59.3266 -60.6911 179.3147 -59.8918 -179.9095 60.0963 55.2674 174.8939 -65.3113 178.1109 -62.2626 57.5322 -63.1902 56.4363 176.2311 -58.8804 -178.4916 61.9659 62.9128 -56.6984 -176.2408 177.9228 58.3116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557212 0.000000 4.021581 2.617183 0.000000 2.617910 1.538353 1.554724 0.000000 1.553032 2.597340 4.637465 3.178166 0.000000 1.544482 2.506986 5.118948 3.926338 2.535318 0.000000 1.543508 2.543482 4.511550 3.093120 2.505675 2.489664 0.000000 4.597320 3.143025 1.537458 2.553776 5.007149 5.473737 5.481974 0.000000 5.165919 3.956283 1.537943 2.552641 5.571425 6.435808 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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 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17439 0.81401 0.72535 0.48018 0.85500 0.85552 0.85228 -0.02182 -0.05871 -0.08202 1.17427 0.81410 0.72029 0.66705 0.86125 0.92491 0.88511 0.05562 0.22303 0.15658 1.17438 0.81404 0.72672 0.46352 0.85783 0.85412 0.85534 0.00057 -0.05386 -0.05487 1.17428 0.81410 0.72173 0.65125 0.86146 0.92185 0.88491 0.04818 0.23916 0.14831 1.17428 0.81419 0.72464 0.62605 0.91554 0.86269 0.89007 0.18622 0.05559 0.16568 1.17424 0.81421 0.72515 0.70903 0.90250 0.91999 0.89392 0.21390 0.24161 0.18456 1.17424 0.81422 0.72562 0.70772 0.92105 0.88944 0.90627 0.24123 0.18342 0.21036 1.17424 0.81425 0.72601 0.69818 0.92113 0.89091 0.90668 0.23229 0.17761 0.20895 1.17425 0.81422 0.72652 0.69727 0.89894 0.92237 0.89511 0.19775 0.23750 0.18072 1.17425 0.81424 0.72587 0.70137 0.91862 0.88733 0.90982 0.23661 0.17161 0.22024 1.17420 0.81433 0.72443 0.68425 0.92501 0.88977 0.91281 0.24728 0.16191 0.20472 0.52150 0.26453 0.52108 0.26279 0.52097 0.26926 0.52090 0.26550 0.51886 0.28472 0.52068 0.27170 0.51686 0.26369 0.51568 0.27047 0.51535 0.27153 0.51713 0.26437 0.51529 0.27273 0.51552 0.27079 0.51501 0.27415 0.51714 0.26310 0.51574 0.27276 0.51516 0.27213 0.51559 0.27214 0.51547 0.27160 0.51597 0.26912 0.51562 0.27391 0.51747 0.26118 0.51720 0.25533 0.51535 0.27000 0.51712 0.25931 0.0257 -0.0072 -0.0705 0.0753 -73.9156 -74.5144 -74.3973 -0.0700 -0.4069 0.3426 0.3601 -0.2386 -0.1215 -0.0700 -0.4069 0.3426 2.0015 2.1943 -1.7779 0.2609 -0.3788 -0.8058 0.9134 -0.4951 -2.6412 0.8356 -2338.7898 -701.9561 -461.2964 6.0763 -29.1665 1.3576 13.3380 -4.4621 1.8357 -523.8715 -485.8950 -192.0323 -2.9017 3.3317 -4.2122 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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564933 0.000000 4.052961 2.638865 0.000000 2.637353 1.545741 1.564529 0.000000 1.563592 2.597149 4.602582 3.146499 0.000000 1.553898 2.521793 5.157333 3.952472 2.553276 0.000000 1.553709 2.561015 4.599552 3.155883 2.523264 2.516739 0.000000 4.595799 3.154779 1.552448 2.567655 4.943367 5.452820 5.538438 0.000000 5.153665 3.952075 1.553713 2.519888 5.443336 6.446734 5.458553 2.524403 0.000000 4.595983 3.143259 1.552138 2.568602 5.543473 5.456435 4.916800 2.536136 2.524471 0.000000 2.640288 3.134312 4.844036 3.696308 1.544789 3.165836 3.954881 4.688813 5.737532 5.941559 0.000000 2.182114 1.107851 2.867430 2.179987 2.865331 2.692736 3.506170 2.790603 4.276805 3.480524 2.822612 0.000000 2.170925 1.109255 2.885370 2.180868 3.530606 2.702092 2.760026 3.531493 4.280408 2.794763 4.146774 1.772515 0.000000 2.871363 2.180539 2.174238 1.109677 2.780078 4.270563 3.522679 2.785647 2.698809 3.508746 3.143391 2.542592 3.095668 0.000000 2.877847 2.180228 2.176111 1.109224 3.483720 4.284953 2.803244 3.508488 2.689446 2.801609 4.385689 3.094135 2.528661 1.776842 0.000000 2.174348 3.534037 5.665195 4.165190 1.109916 2.743539 2.720373 6.049762 6.465651 6.530404 2.175384 3.838834 4.330274 3.821638 4.339734 0.000000 2.187835 2.888881 4.327078 2.861129 1.108670 3.504040 2.692327 4.845062 4.873720 5.410337 2.173705 3.329836 3.864669 2.266378 3.025242 1.770054 0.000000 2.216093 2.763830 5.255330 4.228369 2.855642 1.105775 3.501039 5.227444 6.621723 5.637379 2.885057 2.466409 3.046845 4.452407 4.802793 3.169184 3.885030 0.000000 2.207724 3.503954 6.134743 4.816788 2.776001 1.106961 2.781370 6.467846 7.336147 6.483793 3.479899 3.718212 3.731401 5.008406 5.031645 2.502707 3.758021 1.789259 0.000000 2.203489 2.776359 5.283121 4.242522 3.523162 1.106888 2.743859 5.678508 6.641436 5.258843 4.195486 3.052843 2.489114 4.803089 4.469348 3.742620 4.355089 1.784141 1.788766 0.000000 2.215490 2.870479 4.322292 2.881918 2.762884 3.500396 1.105487 5.432500 4.888531 4.777350 4.221678 3.888949 3.202699 3.128930 2.249974 3.065381 2.463386 4.384788 3.789448 3.785717 0.000000 2.201830 3.527832 5.674979 4.189943 2.779668 2.735952 1.106829 6.552530 6.489733 6.021158 4.251286 4.351345 3.750192 4.406337 3.838117 2.510641 3.047744 3.776478 2.538123 3.047097 1.784188 0.000000 2.207696 2.780176 4.677965 3.456634 3.504621 2.787701 1.106853 5.708842 5.618351 4.633258 4.819154 3.767052 2.518944 4.104038 3.012715 3.748188 3.719245 3.798393 3.172866 2.553768 1.789487 1.789114 0.000000 5.671195 4.188246 2.199498 3.531783 6.046573 6.485061 6.551007 1.106529 2.744075 2.796583 5.748558 3.824637 4.415248 3.773102 4.348255 7.154008 5.909176 6.229102 7.523364 6.630022 6.404507 7.591213 6.638912 0.000000 4.317670 2.878997 2.214430 2.874886 4.818940 4.881554 5.424747 1.105158 3.505853 2.786792 4.460724 2.236159 3.133985 3.228542 3.885368 5.886646 4.970326 4.516540 5.934968 5.042873 5.541560 6.399264 5.528328 1.784352 0.000000 4.673302 3.456764 2.206211 2.792875 4.658509 5.607262 5.715726 1.107175 2.796445 3.510625 4.188504 3.004278 4.112226 2.554065 3.783997 5.756606 4.482982 5.316967 6.530959 6.033058 5.547727 6.647320 6.085789 1.789049 1.790109 0.000000 6.132550 4.817599 2.207480 3.502306 6.469086 7.338549 6.480217 2.770895 1.106675 2.775765 6.643541 5.016392 5.028152 3.722847 3.719476 7.515216 5.942490 7.438148 8.280193 7.465099 5.948429 7.534104 6.553113 2.527244 3.782744 3.152585 0.000000 5.259197 4.233154 2.208172 2.763682 5.221970 6.623916 5.659708 2.782840 1.107012 3.502656 5.382833 4.466145 4.803657 2.473263 3.034740 6.227250 4.536996 6.745748 7.437114 6.990952 5.024102 6.608406 6.020679 3.096760 3.818594 2.597402 1.789338 0.000000 5.264750 4.230599 2.207716 2.769059 5.637483 6.630271 5.245777 3.502357 1.106938 2.777609 6.199287 4.797762 4.450534 3.060059 2.469550 6.567797 4.974853 6.978061 7.451977 6.758858 4.538265 6.248806 5.334948 3.769515 4.379663 3.817231 1.789201 1.789321 0.000000 4.663258 3.428913 2.205530 2.788733 5.697701 5.601790 4.621615 3.510196 2.802131 1.106949 6.358122 4.052332 2.966445 3.787750 2.567876 6.591855 5.479503 5.985321 6.546617 5.324214 4.377439 5.704410 4.212841 3.821332 3.804311 4.375728 3.168426 3.819057 2.598304 0.000000 5.673276 4.182289 2.199670 3.532343 6.560285 6.492018 6.020066 2.802433 2.739367 1.106544 6.837696 4.371836 3.839109 4.347776 3.782648 7.576407 6.392500 6.591060 7.540706 6.268868 5.841905 7.124917 5.714568 2.607461 3.154292 3.823343 2.527713 3.768850 3.081014 1.789176 0.000000 4.325479 2.872531 2.214457 2.881018 5.449182 4.892585 4.786086 2.782251 3.505789 1.105187 5.787192 3.069439 2.261947 3.883954 3.256622 6.394829 5.538264 4.998011 5.960014 4.563771 4.898494 5.853618 4.397147 3.138506 2.575652 3.804348 3.783572 4.380100 3.816771 1.789144 1.784459 0.000000 2.923226 3.488653 5.465707 4.392809 2.208548 2.865328 4.337668 5.172870 6.535537 6.395840 1.105190 2.990832 4.337426 4.031480 5.121720 2.557197 3.108418 2.288938 3.101029 3.890504 4.839847 4.533589 5.086361 6.205988 4.716906 4.776778 7.389723 6.279897 7.034014 6.863813 7.286776 6.056921 0.000000 3.582035 4.151234 5.605397 4.482795 2.192389 4.137471 4.715573 5.408537 6.294378 6.830590 1.105867 3.874162 5.198095 3.727054 5.106739 2.497609 2.506418 3.879055 4.259745 5.206770 4.846277 4.872435 5.678012 6.422403 5.302901 4.732350 7.199337 5.766114 6.752810 7.233914 7.690625 6.773279 1.782111 0.000000 2.943899 2.846638 4.064162 3.183510 2.206826 3.620249 4.324321 3.698041 4.959177 5.254614 1.105584 2.323333 3.888776 2.595431 4.065354 3.108507 2.542555 3.233757 4.196868 4.504159 4.480168 4.854934 5.073071 4.722230 3.521789 3.126316 5.777567 4.596388 5.567826 5.809103 6.053349 5.157961 1.785797 1.782765 0.000000 1.5609347 0.5629687 0.5144202 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= 157 157 157 157 157 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 6555 NPrTT= 31678 LenC2= 6299 LenP2D= 21255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -432.527836318190 -432.654286369423 -0.126450051234 -432.940460107595 -0.286173738172 -432.941070062049 -0.000609954454 -432.942828268591 -0.001758206542 -432.942832443399 -0.000004174809 -432.943016112444 -0.000183669044 -432.943016391831 -0.000000279388 -432.943016443620 -0.000000051789 -432.943016490774 -0.000000047154 -432.943016491293 -0.000000000519 -432.943016491354 -0.000000000061 -432.943016491345 0.000000000009 -432.943016491 13 4.308885637325e+02 -2.383530741294e+03 8.292182198185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000809. IVT= 95408 IEndB= 95408 NGot= 402653184 MDV= 323662136 LenX= 323662136 LenY= 323636731 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01037538e-02 -2.84865060e-03 -2.77174712e-02 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 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 1 1 0.002374189 0.002781751 -0.000433806 0.001446239 -0.000559939 -0.006461281 0.001914048 0.007884445 0.009991462 -0.002342957 -0.004119417 0.000107329 -0.001697264 0.001553028 0.002020645 -0.001063406 -0.001266687 0.000324273 -0.000316331 -0.000651543 -0.000976808 0.000245999 -0.002819909 -0.001244919 0.005327163 -0.001243707 -0.002797433 -0.006623879 0.001573980 0.002037306 0.000158083 -0.003734030 -0.000755402 0.000642952 -0.006380927 0.004869099 -0.001009948 0.006378500 0.003717014 0.001963557 -0.007344471 -0.004785161 -0.000179943 0.006136192 -0.004849986 0.006196028 0.004727262 -0.002470113 -0.005216223 0.000699684 -0.006013962 -0.000172311 -0.005207869 0.004803951 0.006801429 0.000153754 -0.002198405 -0.002357029 0.005999763 0.002272332 -0.003909912 -0.001035645 -0.005854533 0.006769774 0.000773978 -0.000857701 -0.003256227 0.005649397 0.003126807 -0.006641288 -0.000173173 0.001466698 0.004417364 0.000762932 0.005170179 0.001705105 -0.006810953 -0.003274407 -0.005723492 -0.000459980 0.003284339 0.001051120 -0.006085493 -0.004728085 0.000447719 0.005737985 -0.004487938 0.002030069 0.005918630 -0.003710010 -0.007189891 -0.000035676 0.001115743 0.004683622 0.000153319 0.004540412 0.003516228 0.000063304 0.006313132 0.002331245 -0.006307189 -0.003091637 -0.006321831 -0.002711294 0.003830869 0.009991462 0.004013178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -432.947270458669 -432.947338443254 -0.000067984585 -432.947474855129 -0.000136411875 -432.947475135189 -0.000000280060 -432.947475242117 -0.000000106928 -432.947475287583 -0.000000045467 -432.947475287886 -0.000000000303 -432.947475287957 -0.000000000071 -432.947475287963 -0.000000000006 -432.947475288 9 4.303623586314e+02 -2.374662645418e+03 8.251124017889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000809. IVT= 95408 IEndB= 95408 NGot= 402653184 MDV= 323662136 LenX= 323662136 LenY= 323636731 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= 12561 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 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 -9.904883 -9.902534 -9.882132 -9.879082 -9.877873 -9.875616 -9.873720 -9.873570 -9.873207 -9.872708 -9.872679 -0.745550 -0.726826 -0.657842 -0.639558 -0.607510 -0.606374 -0.605096 -0.556113 -0.548375 -0.466531 -0.456767 -0.409502 -0.407090 -0.391139 -0.385690 -0.379359 -0.367826 -0.362338 -0.347558 -0.339838 -0.328952 -0.326140 -0.318542 -0.309709 -0.307939 -0.305272 -0.294786 -0.288842 -0.278328 -0.273379 -0.268980 -0.258336 -0.251476 -0.248288 0.071010 0.083146 0.096479 0.104691 0.109328 0.118122 0.122421 0.127192 0.130094 0.134112 0.138014 0.146300 0.147930 0.149270 0.156620 0.165446 0.172734 0.173698 0.178361 0.180983 0.186298 0.189834 0.195136 0.197606 0.209499 0.212661 0.219304 0.228361 0.236398 0.245004 0.249810 0.257677 0.264103 0.268534 0.277018 0.287081 0.290197 0.296539 0.308451 0.325150 0.329608 0.343408 0.357298 0.359549 0.372329 0.378413 0.383852 0.388874 0.392817 0.398848 0.416295 0.426497 0.432559 0.450555 0.458741 0.485562 0.500313 0.510879 0.517022 0.534488 0.552772 0.567133 0.601528 0.627745 0.634301 0.682132 0.735052 0.830384 0.843428 0.894438 0.920153 0.960010 0.961327 0.968549 0.980600 0.993859 1.041977 1.048901 1.052186 1.066176 1.071778 1.074692 1.095981 1.103406 1.120764 1.128863 1.147324 1.152299 1.170075 1.180594 1.190005 1.230866 1.248751 1.258479 1.288094 1.293708 1.301144 1.314574 1.335073 1.370470 1.422961 1.509512 22.477812 22.539130 22.615004 22.647998 22.653137 22.655303 22.657641 22.677497 22.694774 22.706351 22.722547 15.961376 15.961137 15.958240 15.957349 15.957096 15.957390 15.956445 15.956698 15.956719 15.956187 15.956670 1.289606 1.327186 1.367563 1.368449 1.307851 1.327025 1.333755 1.381891 1.313135 1.363008 1.262372 0.889008 0.919058 0.928060 0.975850 0.976380 0.945686 1.020728 0.999879 1.002767 1.042016 1.023821 1.061038 1.049485 1.113597 1.089496 1.117958 1.161752 1.198544 1.240811 1.279829 1.266595 1.357068 1.344605 1.037914 0.991942 1.024621 1.037916 1.075280 1.035373 1.189866 1.034603 1.068417 1.067580 1.037393 1.152668 1.098876 1.055345 0.971562 0.972414 0.947777 1.057696 0.820033 1.093237 1.054642 1.001858 1.146906 0.956529 1.066381 1.207136 1.175604 1.286689 1.387838 1.422544 1.424416 1.558374 1.593534 1.405523 1.225690 1.460424 1.450470 1.124111 1.316939 1.487697 1.630168 1.444299 1.735263 1.247916 1.733579 1.869122 2.085940 1.669819 1.565135 1.491468 2.268133 2.497159 2.361764 2.281340 1.700048 1.917520 2.163685 1.943485 2.362024 1.950532 2.140614 2.109448 1.936983 1.838282 1.966806 1.656494 2.242057 2.896367 2.317504 2.904964 3.123522 3.189738 3.173998 3.140797 3.015885 2.991978 2.656557 2.921910 2.653540 2.850835 2.631945 2.679766 2.631043 2.670969 2.633038 2.621922 2.603519 2.646886 2.626357 2.710381 2.646457 2.664256 2.850467 2.640359 2.750457 2.663344 2.903232 2.940183 2.700029 2.794546 2.824459 2.985187 57.416397 57.408474 57.402743 57.398276 57.397739 57.397757 57.398044 57.387932 57.391945 57.388720 57.376075 4.303623586314D+02 PT974.100S 2017-07-19T07:27:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 H H 0.405830 -0.482195 0.362212 -0.465239 -0.414956 -0.779110 -0.773577 -0.750236 -0.744625 -0.759953 -0.738687 0.213966 0.216126 0.209767 0.213601 0.196422 0.207626 0.219450 0.213850 0.213126 0.218503 0.211977 0.213691 0.210842 0.219758 0.211503 0.212714 0.212272 0.212930 0.214912 0.210470 0.221346 0.227469 0.214647 0.223571 0.00000 -9.87562 -9.87372 -9.87357 -9.87321 -9.87271 -9.87268 -0.74555 -0.72683 -0.65784 -0.63956 -0.60751 -0.60637 -0.60510 -0.55611 -0.54838 -0.46653 -0.45677 -0.40950 -0.40709 -0.39114 -0.38569 -0.37936 -0.36783 -0.36234 -0.34756 -0.33984 -0.32895 -0.32614 -0.31854 -0.30971 -0.30794 -0.30527 -0.29479 -0.28884 -0.27833 -0.27338 -0.26898 -0.25834 -0.25148 -0.24829 0.07101 0.08315 0.09648 0.10469 0.10933 0.11812 0.12242 0.12719 0.13009 0.13411 0.13801 0.14630 0.14793 0.14927 0.15662 0.16545 0.17273 0.17370 0.17836 0.18098 0.18630 0.18983 0.19514 0.19761 0.20950 0.21266 0.21930 0.22836 0.23640 0.24500 0.24981 0.25768 0.26410 0.26853 0.27702 0.28708 0.29020 0.29654 0.30845 0.32515 0.32961 0.34341 0.35730 0.35955 0.37233 0.37841 0.38385 0.38887 0.39282 0.39885 0.41630 0.42650 0.43256 0.45056 0.45874 0.48556 0.50031 0.51088 0.51702 0.53449 0.55277 0.56713 0.60153 0.62775 0.63430 0.68213 0.73505 0.83038 0.84343 0.89444 0.92015 0.96001 0.96133 0.96855 0.98060 0.99386 1.04198 1.04890 1.05219 1.06618 1.07178 1.07469 1.09598 1.10341 1.12076 1.12886 1.14732 1.15230 1.17007 1.18059 1.19001 1.23087 1.24875 1.25848 1.28809 1.29371 1.30114 1.31457 1.33507 1.37047 1.42296 1.50951 22.47781 22.53913 22.61500 22.64800 22.65314 22.65530 22.65764 22.67750 22.69477 22.70635 22.72255 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 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 -9.90488 -9.90253 -9.88213 -9.87908 -9.87787 -9.87562 -9.87372 -9.87357 -9.87321 -9.87271 -9.87268 -0.74555 -0.72683 -0.65784 -0.63956 -0.60751 -0.60637 -0.60510 -0.55611 -0.54838 -0.46653 -0.45677 -0.40950 -0.40709 -0.39114 -0.38569 -0.37936 -0.36783 -0.36234 -0.34756 -0.33984 -0.32895 -0.32614 -0.31854 -0.30971 -0.30794 -0.30527 -0.29479 -0.28884 -0.27833 -0.27338 -0.26898 -0.25834 -0.25148 -0.24829 0.07101 0.08315 0.09648 0.10469 0.10933 0.11812 0.12242 0.12719 0.13009 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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 H 1S 2S 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17442 0.81402 0.72483 0.49118 0.85016 0.85009 0.84764 -0.00598 -0.04750 -0.07334 1.17430 0.81411 0.71896 0.67653 0.85708 0.91658 0.88013 0.05556 0.20999 0.15690 1.17442 0.81405 0.72553 0.48232 0.85170 0.84819 0.84826 0.00984 -0.04623 -0.04875 1.17432 0.81412 0.72056 0.66007 0.85753 0.91373 0.87845 0.04526 0.22792 0.14861 1.17433 0.81421 0.72325 0.63976 0.91016 0.85182 0.88425 0.18089 0.04853 0.16379 1.17428 0.81423 0.72392 0.71401 0.89568 0.91434 0.88763 0.20905 0.23939 0.18118 1.17428 0.81425 0.72428 0.71320 0.91474 0.88326 0.90032 0.23367 0.18112 0.21014 1.17428 0.81427 0.72448 0.70792 0.91506 0.88327 0.90005 0.23227 0.17757 0.20561 1.17429 0.81423 0.72504 0.70536 0.89609 0.91363 0.88451 0.20532 0.23553 0.17465 1.17427 0.81427 0.72454 0.70802 0.91073 0.88143 0.90664 0.22541 0.16900 0.22153 1.17424 0.81435 0.72279 0.69710 0.91796 0.87944 0.90697 0.24319 0.16228 0.21274 0.51658 0.27657 0.51536 0.28268 0.51568 0.28120 0.51560 0.28065 0.51415 0.29667 0.51566 0.28413 0.51236 0.27478 0.51119 0.28025 0.51104 0.28037 0.51272 0.27222 0.51095 0.28234 0.51104 0.28008 0.51098 0.28184 0.51271 0.27139 0.51107 0.28202 0.51124 0.27996 0.51127 0.28010 0.51129 0.27976 0.51115 0.27999 0.51100 0.28264 0.51273 0.27007 0.51230 0.26756 0.51089 0.27636 0.51246 0.26516 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 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 H H 0.374479 -0.460142 0.340675 -0.440564 -0.390984 -0.753685 -0.749248 -0.734770 -0.728649 -0.735844 -0.731067 0.206850 0.201956 0.203122 0.203750 0.189173 0.200214 0.212860 0.208559 0.208590 0.215059 0.206711 0.208884 0.207181 0.215902 0.206912 0.208802 0.208632 0.208955 0.208866 0.206361 0.217195 0.220141 0.212749 0.222379 0.00000 5.48358921e-03 4.21556095e-04 -2.36165856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0139 0.0011 -0.0600 0.0616 -74.2684 -74.6041 -74.6617 -0.1610 -0.3637 0.2610 0.2430 -0.0927 -0.1503 -0.1610 -0.3637 0.2610 0.9366 0.7768 -2.6081 0.2444 -1.0695 -0.7465 0.7451 -0.3466 -2.4718 0.8995 -2327.8754 -725.5526 -472.8593 -9.4489 -23.7449 -17.8773 9.9339 4.3470 -2.7106 -525.2207 -486.2444 -197.4587 -6.6468 7.6028 -11.1117 0 -432.9474753 3.935E-9 3.067E-5 0.1806467,-0.0689316,-0.111715,-0.1197326,-0.270371,0.1940388 C01 [X(C11H24)] 0.0054836 0.0004216 -0.0236166 @ 0.000001748 0.000033029 0.000014615 0.000025886 0.000051083 0.000029398 -0.000003886 -0.000070526 -0.000104862 -0.000014733 0.000058248 0.000013453 -0.000020575 0.000046098 0.000039398 0.000013427 -0.000024750 -0.000021516 -0.000002261 -0.000025372 0.000024727 -0.000032850 0.000072742 -0.000021641 0.000028059 0.000049343 0.000115267 0.000057534 0.000004412 -0.000028804 -0.000026236 0.000046955 0.000023388 -0.000002290 -0.000030825 -0.000003609 0.000004688 -0.000022224 -0.000003881 0.000049527 -0.000042004 -0.000028565 0.000012964 -0.000008277 0.000007674 0.000015021 -0.000020004 -0.000002601 -0.000033852 -0.000018515 -0.000013635 -0.000017762 -0.000019565 0.000036143 0.000010762 -0.000019507 0.000018455 -0.000015468 0.000017666 0.000023047 0.000019341 0.000009319 -0.000008767 0.000039671 0.000002389 0.000026975 -0.000008558 0.000010425 0.000025902 -0.000036356 -0.000042442 0.000011565 -0.000012883 0.000000126 -0.000004989 0.000002651 -0.000020459 -0.000030248 -0.000006704 -0.000001842 -0.000011956 0.000016676 0.000011412 -0.000039317 0.000002596 0.000008391 -0.000026567 -0.000002751 0.000010682 -0.000027542 -0.000071312 -0.000002501 0.000003308 -0.000002171 -0.000036209 0.000013634 0.000004971 -0.000001058 0.000014195 0.000028411 -0.000020207 -0.000029645 -0.000023288 -0.000006034 -0.000032997 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000143849 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21092.inp" -scrdir="/scratch/" chk=000143849-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 000143849 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000109 0.000035 0.076689 0.029273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.379798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.2404157303 158 360 158 45 45 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 35 35 35 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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564933 0.000000 4.052961 2.638865 0.000000 2.637352 1.545741 1.564530 0.000000 1.563592 2.597149 4.602583 3.146499 0.000000 1.553898 2.521793 5.157333 3.952472 2.553276 0.000000 1.553709 2.561015 4.599553 3.155884 2.523265 2.516739 0.000000 4.595799 3.154779 1.552448 2.567655 4.943366 5.452821 5.538439 0.000000 5.153665 3.952075 1.553712 2.519888 5.443336 6.446734 5.458554 2.524403 0.000000 4.595983 3.143258 1.552138 2.568602 5.543473 5.456435 4.916801 2.536136 2.524471 0.000000 2.640288 3.134312 4.844036 3.696307 1.544788 3.165836 3.954881 4.688812 5.737531 5.941558 0.000000 2.182114 1.107851 2.867430 2.179986 2.865331 2.692737 3.506171 2.790603 4.276804 3.480523 2.822612 0.000000 2.170925 1.109256 2.885370 2.180868 3.530606 2.702092 2.760027 3.531493 4.280408 2.794763 4.146773 1.772515 0.000000 2.871362 2.180538 2.174238 1.109677 2.780078 4.270563 3.522679 2.785647 2.698809 3.508745 3.143391 2.542591 3.095667 0.000000 2.877846 2.180227 2.176111 1.109225 3.483721 4.284953 2.803245 3.508488 2.689446 2.801609 4.385689 3.094135 2.528661 1.776842 0.000000 2.174348 3.534037 5.665196 4.165190 1.109915 2.743538 2.720373 6.049762 6.465651 6.530403 2.175383 3.838834 4.330274 3.821638 4.339734 0.000000 2.187835 2.888881 4.327079 2.861129 1.108670 3.504040 2.692327 4.845062 4.873721 5.410337 2.173705 3.329836 3.864670 2.266378 3.025242 1.770054 0.000000 2.216093 2.763829 5.255329 4.228368 2.855642 1.105776 3.501039 5.227444 6.621723 5.637378 2.885057 2.466408 3.046844 4.452407 4.802793 3.169184 3.885029 0.000000 2.207724 3.503954 6.134743 4.816788 2.776001 1.106960 2.781369 6.467846 7.336146 6.483792 3.479899 3.718212 3.731401 5.008406 5.031644 2.502707 3.758021 1.789258 0.000000 2.203489 2.776359 5.283121 4.242522 3.523163 1.106889 2.743859 5.678508 6.641436 5.258842 4.195486 3.052844 2.489114 4.803089 4.469348 3.742621 4.355089 1.784141 1.788767 0.000000 2.215489 2.870479 4.322293 2.881918 2.762885 3.500396 1.105487 5.432500 4.888532 4.777350 4.221677 3.888949 3.202699 3.128930 2.249975 3.065381 2.463387 4.384787 3.789448 3.785717 0.000000 2.201830 3.527831 5.674979 4.189942 2.779668 2.735951 1.106828 6.552529 6.489732 6.021157 4.251285 4.351345 3.750192 4.406337 3.838117 2.510641 3.047744 3.776477 2.538123 3.047097 1.784188 0.000000 2.207695 2.780176 4.677965 3.456634 3.504621 2.787700 1.106852 5.708842 5.618350 4.633258 4.819153 3.767052 2.518944 4.104037 3.012715 3.748188 3.719244 3.798393 3.172866 2.553768 1.789486 1.789114 0.000000 5.671195 4.188246 2.199497 3.531784 6.046574 6.485062 6.551008 1.106529 2.744075 2.796583 5.748558 3.824637 4.415248 3.773102 4.348255 7.154009 5.909176 6.229102 7.523364 6.630022 6.404508 7.591213 6.638912 0.000000 4.317670 2.878997 2.214430 2.874885 4.818940 4.881554 5.424747 1.105159 3.505853 2.786792 4.460724 2.236159 3.133985 3.228541 3.885367 5.886645 4.970326 4.516539 5.934967 5.042872 5.541560 6.399264 5.528327 1.784352 0.000000 4.673302 3.456763 2.206211 2.792875 4.658508 5.607263 5.715726 1.107175 2.796445 3.510626 4.188503 3.004278 4.112226 2.554065 3.783997 5.756605 4.482982 5.316967 6.530958 6.033058 5.547727 6.647320 6.085789 1.789050 1.790110 0.000000 6.132550 4.817598 2.207480 3.502306 6.469085 7.338549 6.480217 2.770894 1.106675 2.775765 6.643540 5.016392 5.028152 3.722847 3.719476 7.515216 5.942490 7.438147 8.280192 7.465099 5.948430 7.534104 6.553112 2.527244 3.782744 3.152586 0.000000 5.259197 4.233154 2.208172 2.763682 5.221970 6.623916 5.659709 2.782839 1.107012 3.502656 5.382832 4.466144 4.803657 2.473263 3.034740 6.227250 4.536997 6.745747 7.437113 6.990952 5.024103 6.608406 6.020679 3.096760 3.818593 2.597402 1.789338 0.000000 5.264750 4.230599 2.207715 2.769059 5.637483 6.630272 5.245777 3.502357 1.106938 2.777609 6.199287 4.797762 4.450535 3.060059 2.469550 6.567797 4.974853 6.978060 7.451977 6.758858 4.538266 6.248806 5.334948 3.769515 4.379663 3.817231 1.789201 1.789321 0.000000 4.663258 3.428913 2.205530 2.788734 5.697702 5.601791 4.621616 3.510196 2.802131 1.106950 6.358121 4.052332 2.966446 3.787750 2.567875 6.591855 5.479503 5.985321 6.546617 5.324214 4.377439 5.704410 4.212841 3.821332 3.804311 4.375729 3.168426 3.819057 2.598304 0.000000 5.673276 4.182289 2.199670 3.532343 6.560285 6.492018 6.020067 2.802433 2.739368 1.106545 6.837696 4.371836 3.839108 4.347776 3.782648 7.576407 6.392501 6.591059 7.540705 6.268868 5.841906 7.124917 5.714568 2.607461 3.154292 3.823344 2.527713 3.768850 3.081015 1.789176 0.000000 4.325479 2.872530 2.214456 2.881017 5.449182 4.892586 4.786086 2.782251 3.505789 1.105186 5.787191 3.069439 2.261947 3.883953 3.256621 6.394829 5.538263 4.998011 5.960014 4.563771 4.898494 5.853617 4.397146 3.138505 2.575652 3.804348 3.783571 4.380099 3.816770 1.789144 1.784458 0.000000 2.923227 3.488654 5.465708 4.392809 2.208548 2.865328 4.337669 5.172870 6.535538 6.395840 1.105191 2.990833 4.337426 4.031481 5.121720 2.557197 3.108418 2.288938 3.101029 3.890505 4.839847 4.533589 5.086361 6.205989 4.716906 4.776778 7.389723 6.279898 7.034014 6.863814 7.286777 6.056921 0.000000 3.582036 4.151235 5.605398 4.482796 2.192389 4.137472 4.715574 5.408537 6.294379 6.830590 1.105868 3.874162 5.198096 3.727054 5.106739 2.497609 2.506419 3.879055 4.259745 5.206771 4.846277 4.872435 5.678013 6.422404 5.302902 4.732350 7.199337 5.766115 6.752810 7.233915 7.690626 6.773280 1.782112 0.000000 2.943899 2.846639 4.064163 3.183510 2.206825 3.620250 4.324321 3.698041 4.959178 5.254614 1.105584 2.323333 3.888776 2.595431 4.065354 3.108506 2.542555 3.233757 4.196868 4.504159 4.480168 4.854934 5.073071 4.722230 3.521789 3.126316 5.777567 4.596388 5.567826 5.809103 6.053350 5.157961 1.785797 1.782765 0.000000 C11H24 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 0 132.1177 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,2,3,1/E:(2,3,4)(5,6)/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s1;s3;s3;s3;s5;s2;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5609347 0.5629687 0.5144201 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= 6555 NPrTT= 31678 LenC2= 6299 LenP2D= 21255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -432.552587919814 -432.670543658230 -0.117955738416 -432.945082766349 -0.274539108119 -432.945487257648 -0.000404491299 -432.947287474905 -0.001800217257 -432.947291563878 -0.000004088973 -432.947478186485 -0.000186622607 -432.947478494729 -0.000000308243 -432.947478566253 -0.000000071524 -432.947478621414 -0.000000055161 -432.947478621938 -0.000000000524 -432.947478621997 -0.000000000059 -432.947478622008 -0.000000000011 -432.947478622 13 4.303623428432e+02 -2.374662623038e+03 8.251123858423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001081. IVT= 95680 IEndB= 95680 NGot= 939524096 MDV= 860532776 LenX= 860532776 LenY= 860507371 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= 12561 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80915393. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.09D-15 1.00D-09 XBig12= 1.00D+02 2.15D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.09D-15 1.00D-09 XBig12= 5.50D+00 3.20D-01. 105 vectors produced by pass 2 Test12= 5.09D-15 1.00D-09 XBig12= 1.30D-02 9.86D-03. 105 vectors produced by pass 3 Test12= 5.09D-15 1.00D-09 XBig12= 1.68D-06 1.01D-04. 33 vectors produced by pass 4 Test12= 5.09D-15 1.00D-09 XBig12= 4.75D-11 5.79D-07. 3 vectors produced by pass 5 Test12= 5.09D-15 1.00D-09 XBig12= 1.66D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.323 -0.292 116.080 -1.243 -0.147 108.857 187.231 0.193 182.871 0.057 0.419 180.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1721.700S 2017-07-19T07:35:04.000+02:00 -9.90488 -9.90253 -9.88213 -9.87908 -9.87787 -9.87562 -9.87372 -9.87357 -9.87321 -9.87271 -9.87268 -0.74555 -0.72683 -0.65784 -0.63956 -0.60751 -0.60637 -0.60510 -0.55611 -0.54837 -0.46653 -0.45677 -0.40950 -0.40709 -0.39114 -0.38569 -0.37936 -0.36783 -0.36234 -0.34756 -0.33984 -0.32895 -0.32614 -0.31854 -0.30971 -0.30794 -0.30527 -0.29479 -0.28884 -0.27833 -0.27338 -0.26898 -0.25834 -0.25148 -0.24829 0.07101 0.08315 0.09648 0.10469 0.10933 0.11812 0.12242 0.12719 0.13009 0.13411 0.13801 0.14630 0.14793 0.14927 0.15662 0.16544 0.17273 0.17370 0.17836 0.18098 0.18630 0.18983 0.19514 0.19760 0.20950 0.21266 0.21930 0.22836 0.23640 0.24500 0.24981 0.25768 0.26410 0.26854 0.27702 0.28708 0.29020 0.29654 0.30845 0.32515 0.32961 0.34341 0.35730 0.35955 0.37233 0.37841 0.38385 0.38888 0.39282 0.39885 0.41630 0.42650 0.43256 0.45055 0.45874 0.48556 0.50031 0.51088 0.51702 0.53449 0.55277 0.56714 0.60153 0.62775 0.63430 0.68213 0.73505 0.83038 0.84342 0.89444 0.92015 0.96001 0.96133 0.96855 0.98060 0.99386 1.04198 1.04890 1.05219 1.06618 1.07178 1.07469 1.09598 1.10341 1.12076 1.12886 1.14732 1.15230 1.17008 1.18059 1.19001 1.23086 1.24875 1.25848 1.28810 1.29371 1.30115 1.31457 1.33507 1.37047 1.42296 1.50951 22.47781 22.53913 22.61500 22.64800 22.65314 22.65530 22.65764 22.67750 22.69477 22.70635 22.72255 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 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 H H 0.374452 -0.460067 0.340768 -0.440651 -0.390958 -0.753697 -0.749265 -0.734813 -0.728663 -0.735875 -0.731084 0.206827 0.201946 0.203131 0.203760 0.189174 0.200213 0.212864 0.208569 0.208593 0.215062 0.206718 0.208888 0.207189 0.215909 0.206919 0.208803 0.208629 0.208954 0.208869 0.206364 0.217194 0.220148 0.212751 0.222377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.374452 -0.051294 0.340768 -0.033759 -0.001571 -0.123671 -0.118597 -0.104797 -0.102276 -0.103447 -0.075808 0.00000 5.59678865e-03 1.74917570e-05 2.35878685e-02 1.32322635e+02 -2.91585558e-01 1.16079599e+02 -1.24336073e+00 -1.47249390e-01 1.08857225e+02 -11.4710 -2.9212 -0.0003 0.0003 0.0007 12.0811 18.8161 55.9279 95.8517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1980 55.8827 95.8286 128.2555 133.9263 196.0762 199.2835 206.9704 234.1337 246.3899 252.5425 261.2535 266.8943 290.8993 315.0264 325.8380 351.0542 380.5794 401.9022 422.8803 466.6327 472.4347 490.1401 708.8259 740.8400 752.8536 778.4384 877.0373 906.2799 914.3279 924.2310 926.5676 931.0609 936.3226 954.3326 984.5811 1012.2029 1015.7512 1019.1295 1058.1730 1069.0381 1078.6158 1125.0946 1179.0165 1208.8879 1216.4473 1236.7479 1254.8199 1274.1530 1286.9325 1303.5015 1318.9325 1337.5915 1353.6266 1368.8127 1372.4326 1372.7797 1389.2735 1393.3737 1396.4667 1450.4796 1456.9277 1458.9375 1463.9123 1466.4122 1468.2628 1470.6884 1473.7458 1478.0574 1482.2683 1483.1221 1486.2254 1489.0506 1493.5554 1496.7855 2955.4856 2960.4267 2963.0458 2963.8274 2964.3556 2967.1819 2969.9346 2972.0132 2978.8861 3003.4695 3012.2074 3031.9731 3055.1013 3055.1880 3057.2483 3059.0331 3061.4449 3064.1756 3065.1233 3066.5707 3067.5520 3069.2173 3071.6375 3075.8896 2.7426 2.7705 2.0048 2.3114 1.6729 1.1502 1.4620 1.3150 1.3692 1.2916 1.0681 1.2426 1.4125 2.4251 1.9660 2.1617 2.3380 2.3270 2.1172 2.0901 2.5787 2.4766 2.3747 3.2422 2.2512 1.3976 1.2632 2.0218 2.2120 1.9239 1.7224 1.6064 1.4908 1.2251 1.4205 1.3042 1.4453 1.4843 1.3978 2.5498 1.5493 2.5245 1.3908 2.0697 2.2714 2.2716 2.4844 3.0507 1.7202 1.4351 1.5153 1.2729 1.5211 1.4790 1.2085 1.2052 1.2055 1.2210 1.2011 1.2123 1.0709 1.0512 1.0603 1.0548 1.0470 1.0581 1.0578 1.0643 1.0588 1.0567 1.0599 1.0585 1.0600 1.0595 1.0623 1.0566 1.0358 1.0527 1.0362 1.0350 1.0505 1.0430 1.0426 1.0377 1.0985 1.0995 1.1029 1.1000 1.0996 1.0997 1.0994 1.0987 1.0994 1.0983 1.0989 1.0985 1.0982 1.0980 1.0993 0.0002 0.0051 0.0108 0.0224 0.0177 0.0261 0.0342 0.0332 0.0442 0.0462 0.0401 0.0500 0.0593 0.1209 0.1150 0.1352 0.1698 0.1986 0.2015 0.2202 0.3308 0.3257 0.3361 0.9598 0.7280 0.4667 0.4510 0.9163 1.0704 0.9476 0.8669 0.8126 0.7614 0.6328 0.7623 0.7449 0.8725 0.9023 0.8553 1.6822 1.0432 1.7305 1.0373 1.6951 1.9558 1.9805 2.2389 2.8302 1.6454 1.4004 1.5169 1.3046 1.6035 1.5967 1.3341 1.3375 1.3385 1.3885 1.3739 1.3929 1.3275 1.3147 1.3297 1.3318 1.3265 1.3440 1.3480 1.3620 1.3628 1.3678 1.3736 1.3776 1.3848 1.3925 1.4022 5.4380 5.3485 5.4454 5.3629 5.3588 5.4491 5.4203 5.4259 5.4254 5.8384 5.8779 5.9734 6.0492 6.0474 6.0563 6.0615 6.0672 6.0817 6.0796 6.0883 6.0905 6.0953 6.1038 6.1279 0.0018 0.0002 0.0026 0.0629 0.0189 0.0087 0.0148 0.0104 0.0197 0.0004 0.0018 0.0247 0.0582 0.0950 0.0171 0.0492 0.0149 0.0121 0.0138 0.1378 1.3518 1.9185 0.1085 0.4232 1.2118 4.4982 8.5550 0.4406 4.4989 3.3900 1.0247 1.3506 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