Gaussian 09 GINC-KIMIK2028 CBGUSER 000296024 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15633.inp" -scrdir="/scratch/" chk=000296024.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296024 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 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 15.9949146 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 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 31 9 13 9 5 8 9 6 15 16 7 17 18 10 11 19 12 20 21 22 23 24 25 26 27 28 29 30 14 32 33 34 35 36 1.4279 0.9878 1.3668 1.4652 1.2093 1.5371 1.5422 1.5492 1.5326 1.1096 1.1085 1.5429 1.1114 1.1079 1.5339 1.5335 1.1216 1.5234 1.1102 1.109 1.0949 1.0951 1.095 1.0947 1.0958 1.0953 1.0975 1.0975 1.0971 1.5139 1.105 1.1043 1.0963 1.1009 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 10 10 11 4 4 4 12 12 20 2 2 3 7 7 7 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 2 2 2 14 14 32 13 13 13 34 34 35 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 31 13 5 8 9 8 9 9 6 15 16 15 16 16 7 17 18 17 18 18 10 11 19 11 19 19 12 20 21 20 21 21 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 32 33 32 33 33 34 35 36 35 36 36 111.03 118.1566 105.262 110.7233 107.1096 112.4277 112.2608 108.8941 112.1671 108.6372 109.2033 109.4455 110.149 107.0961 113.9378 108.725 109.5462 109.2569 109.0923 105.9782 111.8749 111.7639 106.6731 110.8124 107.7553 107.7007 113.3435 108.2339 109.2387 109.378 110.1803 106.2007 123.0468 110.7581 126.1575 111.3965 111.143 111.7927 107.6676 107.4035 107.2142 111.2785 111.2747 111.8206 107.6698 107.3791 107.1923 112.4158 111.6241 110.9131 107.4938 107.1193 106.9957 109.6584 100.7481 108.5352 113.3898 112.7032 111.0529 111.515 111.1326 111.6056 107.4048 107.8148 107.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 13 13 9 9 9 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 8 8 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 4 4 4 9 9 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 8 9 3 4 14 32 33 6 15 16 6 15 16 6 15 16 12 20 21 12 20 21 12 20 21 2 3 2 3 2 3 7 17 18 7 17 18 7 17 18 10 11 19 10 11 19 10 11 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 34 35 36 34 35 36 34 35 36 166.2728 -71.9882 46.6131 3.113 -178.9933 77.8943 -162.3111 -45.6128 -58.9901 62.1265 178.6133 -179.6154 -58.4988 57.988 57.1906 178.3072 -65.206 59.2377 -62.2732 -177.4935 176.665 55.1542 -60.0661 -58.2756 -179.7865 64.9932 161.4348 -20.752 46.3724 -135.8144 -78.7845 99.0287 173.0223 50.9164 -64.4734 52.3721 -69.7338 174.8765 -65.1197 172.7744 57.3847 60.6227 -64.3057 178.2218 -177.5648 57.5068 -59.9657 -62.1303 172.9413 55.4688 52.0644 172.1317 -68.1095 177.5186 -62.4141 57.3447 -64.8844 55.183 174.9418 -174.2058 -54.1262 65.7137 60.2776 -179.6428 -59.8029 -57.3528 62.7268 -177.4333 58.1254 -62.7591 178.0263 178.9926 58.1082 -61.1065 -64.6242 174.4913 55.2767 171.9623 -68.2309 51.3096 60.2296 -179.9636 -60.4231 -67.0155 52.7914 172.3319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 40830 LenC2= 7751 LenP2D= 25393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00239 0.00302 0.00317 0.00327 0.00380 0.00383 0.00509 0.00561 0.00756 0.01055 0.02198 0.03248 0.03335 0.03580 0.03796 0.04311 0.04725 0.04778 0.04799 0.04813 0.04941 0.05002 0.05136 0.05428 0.05447 0.05494 0.05498 0.05529 0.05589 0.05597 0.05683 0.05828 0.06439 0.07707 0.08461 0.08517 0.08722 0.11649 0.12067 0.12317 0.12507 0.13734 0.14798 0.15175 0.15886 0.15969 0.16000 0.16000 0.16001 0.16003 0.16005 0.16017 0.16026 0.16045 0.16094 0.16823 0.17305 0.17479 0.17628 0.21520 0.22037 0.22309 0.22498 0.23778 0.25130 0.25959 0.27055 0.27757 0.28560 0.29082 0.29103 0.29212 0.29796 0.30601 0.31141 0.31500 0.32451 0.32600 0.32701 0.32732 0.32803 0.32844 0.33140 0.33212 0.33589 0.33932 0.33968 0.34023 0.34034 0.34106 0.34168 0.34235 0.34238 0.34261 0.34273 0.35957 0.36775 0.40620 0.47455 0.49870 0.84414 RFO step: Lambda=-1.84423296D-07. 1 2 3 0.00216609 0.00000224 0.00000000 0.00000182 0.00000026 0.00000026 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 2.77696 1.88448 2.60784 2.83638 2.37920 2.94158 2.93879 2.91341 2.91660 2.09026 2.08922 2.94004 2.09241 2.09937 2.92618 2.92578 2.09991 2.91199 2.09126 2.09005 2.09175 2.09023 2.09014 2.09013 2.08972 2.09035 2.09094 2.08548 2.08763 2.89170 2.08121 2.08631 2.08952 2.08400 2.08585 1.87981 2.04154 1.90052 1.89431 1.87691 1.93560 1.92586 1.92918 1.98040 1.85149 1.89022 1.91813 1.93673 1.88258 2.00961 1.88570 1.90911 1.90316 1.88607 1.86508 1.96256 1.96169 1.85123 1.93655 1.87335 1.87181 1.98699 1.85504 1.89580 1.91173 1.93097 1.87896 2.16434 1.96636 2.15247 1.94252 1.93484 1.94348 1.88340 1.88241 1.87439 1.93338 1.93974 1.94595 1.88637 1.87420 1.88152 1.95140 1.92451 1.93035 1.89057 1.87648 1.88856 1.93016 1.80282 1.89120 1.95988 1.94692 1.92668 1.91198 1.93509 1.93645 1.88734 1.88800 1.90372 2.07386 -2.10049 -0.01306 0.03169 -3.11478 1.48578 -2.69705 -0.65319 -1.04527 1.06232 3.07940 -3.12857 -1.02099 0.99609 1.01095 3.11854 -1.14757 1.06063 -1.04535 -3.06273 -3.13553 1.04168 -0.97570 -0.99379 -3.09977 1.16604 -3.12776 0.00900 1.08473 -2.06170 -1.06268 2.07407 3.06793 0.93623 -1.08794 0.99835 -1.13334 3.12567 -1.08235 3.06914 1.04497 1.09674 -1.10361 3.13931 -3.06418 1.01866 -1.02160 -1.04297 3.03987 0.99961 0.92141 3.01785 -1.17962 3.13529 -1.05146 1.03426 -1.10794 0.98850 3.07421 -3.00660 -0.90922 1.19046 1.06224 -3.12358 -1.02389 -0.97866 1.11871 -3.06479 1.12643 -0.97800 -3.06618 -3.08285 1.09591 -0.99227 -1.01423 -3.11866 1.07635 3.04995 -1.15160 0.96664 1.04625 3.12789 -1.03706 -1.12714 0.95449 3.07274 0.00001 -0.00004 0.00015 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00010 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00004 -0.00003 -0.00023 0.00019 0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00009 0.00005 -0.00028 0.00018 0.00013 -0.00004 0.00044 -0.00043 -0.00004 -0.00003 0.00006 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00010 0.00006 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00007 -0.00002 -0.00006 0.00007 0.00001 0.00002 -0.00008 0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00010 0.00007 0.00000 -0.00004 -0.00004 -0.00011 -0.00006 -0.00003 0.00001 0.00004 0.00001 0.00003 0.00010 -0.00006 0.00003 -0.00006 0.00004 -0.00005 0.00509 0.00498 0.00465 -0.00011 -0.00046 0.00078 0.00078 0.00080 -0.00038 -0.00038 -0.00037 -0.00040 -0.00040 -0.00039 -0.00014 -0.00013 -0.00013 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0.00074 -0.00080 -0.00064 -0.00097 -0.00107 -0.00092 -0.00125 -0.00105 -0.00090 -0.00123 0.00023 0.00022 0.00036 0.00012 0.00010 0.00025 0.00021 0.00019 0.00034 0.00000 -0.00011 0.00038 0.00005 -0.00005 -0.00004 0.00021 -0.00025 0.00004 0.00000 -0.00004 0.00011 0.00003 -0.00004 0.00011 0.00003 -0.00004 0.00015 -0.00004 0.00001 0.00006 0.00006 0.00007 0.00005 0.00004 0.00004 0.00001 0.00007 0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00003 0.00003 0.00000 0.00001 -0.00043 0.00000 0.00012 0.00000 0.00041 -0.00011 0.00013 -0.00025 0.00005 0.00014 -0.00018 0.00011 0.00005 0.00006 -0.00020 0.00006 -0.00011 0.00014 -0.00005 0.00018 -0.00006 0.00006 -0.00003 -0.00012 0.00010 -0.00020 0.00004 -0.00026 0.00026 0.00003 0.00005 -0.00036 0.00031 -0.00005 0.00008 -0.00002 -0.00002 -0.00003 0.00003 -0.00007 -0.00003 0.00003 0.00002 0.00001 0.00004 0.00003 0.00016 -0.00006 -0.00017 -0.00010 0.00014 -0.00011 0.00014 0.00006 -0.00006 -0.00007 0.00006 -0.00007 0.00004 0.00002 -0.00004 0.00002 0.00002 0.00432 0.00406 0.00401 -0.00009 -0.00038 0.00034 0.00029 0.00045 -0.00092 -0.00084 -0.00081 -0.00064 -0.00056 -0.00054 -0.00079 -0.00071 -0.00069 -0.00224 -0.00184 -0.00179 -0.00277 -0.00237 -0.00233 -0.00232 -0.00192 -0.00188 -0.00236 -0.00265 -0.00214 -0.00243 -0.00235 -0.00264 0.00096 0.00080 0.00070 0.00110 0.00094 0.00084 0.00099 0.00082 0.00073 -0.00068 -0.00085 -0.00077 -0.00051 -0.00069 -0.00061 -0.00037 -0.00054 -0.00046 0.00059 0.00059 0.00067 0.00083 0.00083 0.00092 0.00070 0.00070 0.00079 0.00082 0.00078 0.00083 0.00071 0.00067 0.00072 0.00078 0.00074 0.00079 -0.00064 -0.00056 -0.00079 -0.00101 -0.00092 -0.00116 -0.00097 -0.00089 -0.00112 0.00061 0.00054 0.00061 0.00055 0.00048 0.00055 0.00056 0.00049 0.00056 2.77696 1.88437 2.60822 2.83643 2.37915 2.94154 2.93900 2.91317 2.91664 2.09026 2.08917 2.94015 2.09244 2.09932 2.92629 2.92581 2.09987 2.91214 2.09122 2.09007 2.09181 2.09029 2.09021 2.09018 2.08976 2.09039 2.09095 2.08555 2.08764 2.89174 2.08121 2.08630 2.08958 2.08403 2.08588 1.87981 2.04155 1.90009 1.89431 1.87703 1.93560 1.92626 1.92907 1.98053 1.85124 1.89026 1.91827 1.93656 1.88269 2.00965 1.88576 1.90891 1.90322 1.88596 1.86523 1.96251 1.96187 1.85117 1.93660 1.87332 1.87169 1.98709 1.85485 1.89584 1.91147 1.93123 1.87899 2.16439 1.96600 2.15279 1.94247 1.93492 1.94346 1.88338 1.88238 1.87443 1.93332 1.93971 1.94598 1.88639 1.87421 1.88156 1.95144 1.92467 1.93029 1.89040 1.87638 1.88870 1.93005 1.80296 1.89126 1.95982 1.94686 1.92674 1.91191 1.93513 1.93648 1.88730 1.88802 1.90374 2.07818 -2.09643 -0.00906 0.03159 -3.11516 1.48611 -2.69677 -0.65274 -1.04618 1.06148 3.07858 -3.12921 -1.02155 0.99555 1.01017 3.11783 -1.14826 1.05840 -1.04718 -3.06452 -3.13830 1.03931 -0.97802 -0.99611 -3.10169 1.16416 -3.13012 0.00635 1.08259 -2.06413 -1.06503 2.07144 3.06889 0.93703 -1.08723 0.99945 -1.13241 3.12651 -1.08136 3.06997 1.04570 1.09606 -1.10447 3.13854 -3.06469 1.01797 -1.02221 -1.04334 3.03932 0.99914 0.92200 3.01844 -1.17895 3.13612 -1.05063 1.03517 -1.10724 0.98920 3.07500 -3.00577 -0.90844 1.19130 1.06294 -3.12291 -1.02317 -0.97789 1.11945 -3.06400 1.12579 -0.97855 -3.06697 -3.08385 1.09499 -0.99343 -1.01520 -3.11954 1.07523 3.05056 -1.15106 0.96726 1.04680 3.12837 -1.03651 -1.12658 0.95499 3.07330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000021 0.007438 0.002166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585944e-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 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 31 9 13 9 5 8 9 6 15 16 7 17 18 10 11 19 12 20 21 22 23 24 25 26 27 28 29 30 14 32 33 34 35 36 1.4695 0.9972 1.38 1.5009 1.259 1.5566 1.5551 1.5417 1.5434 1.1061 1.1056 1.5558 1.1073 1.1109 1.5485 1.5483 1.1112 1.541 1.1066 1.106 1.1069 1.1061 1.1061 1.106 1.1058 1.1062 1.1065 1.1036 1.1047 1.5302 1.1013 1.104 1.1057 1.1028 1.1038 -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 = 0.0001|-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 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 4 9 1 1 1 5 5 8 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 10 10 11 4 4 4 12 12 20 2 2 3 7 7 7 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 2 2 2 14 14 32 13 13 13 34 34 35 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 31 13 5 8 9 8 9 9 6 15 16 15 16 16 7 17 18 17 18 18 10 11 19 11 19 19 12 20 21 20 21 21 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 32 33 32 33 33 34 35 36 35 36 36 107.7053 116.9714 108.8919 108.5362 107.5388 110.9017 110.3435 110.5337 113.4687 106.0826 108.3014 109.9008 110.9666 107.8639 115.1419 108.0427 109.3841 109.043 108.0638 106.8614 112.4463 112.3967 106.0674 110.956 107.3349 107.2469 113.8461 106.2861 108.6215 109.5342 110.6363 107.6564 124.0074 112.6643 123.3277 111.2981 110.8582 111.3531 107.9107 107.8544 107.3948 110.7748 111.1389 111.4949 108.0812 107.3835 107.8032 111.807 110.2661 110.6007 108.3218 107.5147 108.2067 110.59 103.2942 108.3579 112.293 111.5503 110.3908 109.5481 110.8722 110.9507 108.1364 108.1745 109.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 31 31 31 13 13 9 9 9 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 8 8 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 4 4 4 9 9 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 8 9 3 4 14 32 33 6 15 16 6 15 16 6 15 16 12 20 21 12 20 21 12 20 21 2 3 2 3 2 3 7 17 18 7 17 18 7 17 18 10 11 19 10 11 19 10 11 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 34 35 36 34 35 36 34 35 118.8232 -120.3492 -0.7484 1.8156 -178.4637 85.1287 -154.5298 -37.4249 -59.8893 60.8662 176.4363 -179.2539 -58.4984 57.0717 57.9234 178.6789 -65.7509 60.7698 -59.8939 -175.4813 -179.6524 59.6839 -55.9035 -56.9399 -177.6035 66.8091 -179.2074 0.5155 62.1503 -118.1268 -60.8872 118.8356 175.7793 53.6423 -62.3341 57.2012 -64.9358 179.0878 -62.014 175.849 59.8726 62.8384 -63.2324 179.8693 -175.5643 58.3649 -58.5334 -59.7577 174.1715 57.2732 52.7929 172.9099 -67.5874 179.6388 -60.2442 59.2585 -63.4802 56.6368 176.1394 -172.2652 -52.0947 68.2085 60.8616 -178.9679 -58.6647 -56.0733 64.0972 -175.5996 64.5397 -56.0352 -175.6792 -176.634 62.7911 -56.8529 -58.1111 -178.6859 61.6701 174.7494 -65.9818 55.3847 59.9459 179.2146 -59.4189 -64.5804 54.6883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580941 0.000000 2.742423 2.265620 0.000000 1.427877 2.401873 2.464346 0.000000 2.357304 2.826847 3.614210 1.537071 0.000000 2.846681 3.295945 3.807001 2.547376 1.532603 0.000000 4.217603 4.527663 5.325002 3.936938 2.578411 1.542877 0.000000 2.444488 3.074575 3.340407 1.542170 2.559217 3.924673 5.134256 0.000000 2.395920 1.366772 1.209274 1.549198 2.562563 3.027666 4.506497 2.515075 0.000000 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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 1.13227 0.85948 0.93679 0.93061 1.13920 1.24740 1.07986 0.38086 0.45532 0.30399 1.13233 0.85932 0.94607 0.88569 1.19284 1.05057 1.20327 0.38649 0.21263 0.38185 1.13244 0.85922 0.97096 0.83695 1.09514 1.23415 1.08632 0.32359 0.41957 0.25582 1.17443 0.81379 0.74298 0.50777 0.89412 0.83815 0.79663 0.03894 -0.00724 -0.07560 1.17425 0.81411 0.72170 0.66091 0.86264 0.91196 0.90180 0.10031 0.15013 0.16078 1.17427 0.81415 0.72011 0.65037 0.87363 0.89906 0.89398 0.07039 0.14381 0.17310 1.17434 0.81417 0.72302 0.55981 0.86225 0.86951 0.87608 0.04859 0.04467 0.05942 1.17427 0.81416 0.72439 0.62496 0.89094 0.89515 0.88417 0.10535 0.16674 0.15064 1.17457 0.81377 0.80463 0.28221 0.83178 0.82750 0.81103 0.13893 0.08841 0.11121 1.17423 0.81431 0.72689 0.68481 0.92129 0.90834 0.89030 0.23159 0.21419 0.16859 1.17423 0.81432 0.72674 0.68460 0.90147 0.89565 0.92297 0.19393 0.17139 0.24070 1.17419 0.81432 0.72221 0.69201 0.89067 0.91820 0.92039 0.16690 0.21358 0.22864 1.17442 0.81419 0.75262 0.59355 0.85352 0.77849 0.95645 0.11676 0.06595 0.15468 1.17419 0.81438 0.72779 0.67131 0.91856 0.90607 0.91166 0.19673 0.17752 0.18523 0.51188 0.26730 0.51131 0.26387 0.50916 0.24581 0.51797 0.27973 0.51394 0.29107 0.51008 0.26359 0.51094 0.27473 0.51618 0.27008 0.51573 0.27050 0.51679 0.26314 0.51575 0.27204 0.51500 0.26060 0.51647 0.27486 0.51478 0.24434 0.51385 0.26989 0.51325 0.25745 0.48229 0.16329 0.51525 0.26477 0.51168 0.26133 0.51060 0.26527 0.50866 0.23356 0.51055 0.26190 -1.1693 1.3666 -1.6570 2.4455 -85.9141 -81.7650 -90.1108 -0.9369 2.7209 1.8300 0.0158 4.1650 -4.1808 -0.9369 2.7209 1.8300 -10.7725 -2.4863 34.7073 -25.1776 7.9834 2.6998 1.5708 -9.5256 13.4183 3.6612 -2590.9783 -1557.6157 -482.4271 -124.3400 126.3279 -124.2838 -33.7938 111.1812 -42.8846 -663.9541 -533.0372 -331.3852 -11.5560 26.5560 -34.2006 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 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672211 0.000000 2.698998 2.330892 0.000000 1.469504 2.433298 2.468789 0.000000 2.462475 2.975165 3.518930 1.556617 0.000000 2.994897 3.579775 3.617900 2.592046 1.543399 0.000000 4.407109 4.805872 5.128256 4.001275 2.615908 1.555802 0.000000 2.455789 2.965950 3.525299 1.555139 2.562967 3.957231 5.177395 0.000000 2.429357 1.380008 1.259016 1.541712 2.543332 3.041293 4.515094 2.545048 0.000000 5.411030 4.802665 5.748942 4.621467 3.167043 2.580298 1.548466 5.569200 4.954343 0.000000 4.728036 5.896632 6.129662 4.564480 3.169824 2.579376 1.548255 5.517753 5.471762 2.551414 0.000000 3.001224 3.549741 3.631580 2.594351 3.958782 5.184502 6.542892 1.540959 3.040253 7.002229 6.926569 0.000000 4.886046 1.500947 2.780764 3.829658 4.355437 4.639048 5.776402 4.371019 2.456856 5.641998 7.047570 4.652190 0.000000 5.486435 2.491961 3.351690 4.535540 4.668786 4.473115 5.363148 5.415549 3.219875 5.139384 6.808700 5.922542 1.530220 0.000000 2.663454 3.969272 4.399944 2.144879 1.106117 2.183528 2.852977 2.733612 3.470788 3.518670 2.819300 4.176896 5.402909 5.771731 0.000000 3.407391 2.694112 3.958126 2.173968 1.105566 2.196699 2.905990 2.756673 2.810236 2.872913 3.596336 4.203035 4.035929 4.364104 1.787744 0.000000 2.580118 4.182424 3.581254 2.765174 2.160255 1.107256 2.184187 4.208025 3.304860 3.524509 2.803189 5.261863 5.212447 5.091766 2.526444 3.090228 0.000000 3.408057 3.076298 3.123317 2.856337 2.180465 1.110938 2.174068 4.283465 2.697751 2.801554 3.517641 5.358737 3.851787 3.468558 3.097970 2.530517 1.781514 0.000000 4.966151 5.398915 5.431780 4.738254 3.524480 2.147630 1.111224 6.056437 5.043214 2.158228 2.156875 7.328497 6.175663 5.531844 3.840118 3.880376 2.453135 2.431212 0.000000 2.650669 3.969858 4.402133 2.146713 2.746632 4.181365 5.222201 1.106648 3.473817 5.704709 5.243076 2.177068 5.420596 6.370004 2.451996 3.061069 4.339912 4.755930 6.161860 0.000000 3.405009 2.701197 3.979241 2.177190 2.752076 4.207672 5.269542 1.106009 2.826505 5.344889 5.711077 2.190692 4.071033 5.149347 3.031889 2.483084 4.711802 4.431060 6.210310 1.786169 0.000000 5.599699 4.342723 5.400499 4.697075 3.448843 2.795083 2.206380 5.704528 4.676801 1.106907 3.522430 7.032870 4.931517 4.241890 4.082971 3.030568 3.796139 2.562091 2.533303 6.042729 5.405072 0.000000 6.408909 5.881810 6.807100 5.693688 4.205226 3.538190 2.200203 6.614260 6.051699 1.106104 2.811694 8.071980 6.648205 6.024540 4.412600 3.923536 4.358705 3.776621 2.481121 6.671198 6.372638 1.789349 0.000000 5.349906 4.618979 5.873615 4.395574 2.922590 2.911609 2.206430 5.060800 4.896155 1.106055 2.811341 6.550698 5.606151 5.362898 3.135488 2.366269 3.915930 3.272061 3.094460 5.125444 4.700300 1.788670 1.782783 0.000000 5.826849 6.828954 7.138326 5.647322 4.209481 3.536162 2.198914 6.572860 6.493279 2.815331 1.106047 8.006886 7.907223 7.534527 3.865853 4.498401 3.779428 4.346569 2.474605 6.273873 6.695166 3.833724 2.623058 3.174624 0.000000 4.400365 6.232482 6.068182 4.588806 3.442212 2.785812 2.203369 5.605712 5.570129 3.520177 1.105834 6.890725 7.404767 7.222185 2.997361 4.140112 2.555691 3.780217 2.533039 5.263248 6.002207 4.380146 3.832509 3.826156 1.790370 0.000000 4.649127 5.781176 6.265023 4.343424 2.933916 2.917737 2.208116 5.011399 5.440510 2.808799 1.106166 6.476915 7.057969 7.020865 2.307799 3.230610 3.272033 3.923680 3.094510 4.600579 5.130353 3.829610 3.162070 2.615441 1.782697 1.787310 0.000000 3.469554 3.086684 3.207003 2.912434 4.330792 5.416643 6.837712 2.205817 2.760352 7.200677 7.439309 1.106478 3.908601 5.286184 4.789968 4.459044 5.559289 5.362000 7.548956 3.110311 2.547002 7.059306 8.297605 6.815223 8.512812 7.460425 7.082333 0.000000 2.647050 4.193460 3.639853 2.821692 4.266071 5.319934 6.730131 2.184161 3.350862 7.410361 7.021845 1.103588 5.253992 6.422655 4.393300 4.756839 5.163948 5.554770 7.431008 2.535969 3.104139 7.495688 8.468120 7.064745 8.122121 6.811023 6.655178 1.791622 0.000000 3.971129 4.378520 4.710914 3.545580 4.749467 6.094742 7.361881 2.189272 4.069248 7.726439 7.631142 1.104724 5.440243 6.788076 4.819752 4.870754 6.219833 6.329934 8.218265 2.503242 2.550427 7.805041 8.768305 7.153476 8.685386 7.629853 7.056491 1.783379 1.788900 0.000000 0.997224 3.668746 2.078913 2.011277 3.099085 3.305724 4.797711 3.103554 2.297076 5.826979 5.312873 3.330656 4.641194 5.181530 3.515983 3.989864 2.787009 3.444180 5.181122 3.511753 4.000273 5.866346 6.832507 5.901449 6.385475 4.947480 5.390956 3.531412 2.872847 4.382843 0.000000 5.659408 2.055726 3.767443 4.463930 4.930118 5.403108 6.430030 4.690455 3.272088 6.079186 7.660875 4.931750 1.101331 2.198432 5.916938 4.404490 6.082332 4.688948 6.918187 5.735814 4.161220 5.355360 7.048892 5.895016 8.487300 8.115845 7.558440 4.148455 5.696447 5.539595 5.524105 0.000000 4.890424 2.124978 2.466830 4.077624 4.908202 5.171847 6.455415 4.594023 2.585957 6.517712 7.685828 4.537016 1.104029 2.191245 5.922506 4.781876 5.548260 4.396317 6.792936 5.679183 4.489322 5.847215 7.545138 6.527108 8.600194 7.908833 7.728887 3.650562 4.996596 5.354605 4.468175 1.810829 0.000000 6.497034 3.445466 4.168815 5.586858 5.773910 5.538829 6.363222 6.398756 4.200635 6.063142 7.842128 6.771851 2.167139 1.105728 6.876264 5.439251 6.124654 4.500685 6.444146 7.390924 6.096944 5.089397 6.870796 6.319295 8.520430 8.264069 8.086216 6.024945 7.276790 7.599515 6.114551 2.536458 2.556949 0.000000 5.049643 2.804411 2.886882 4.347946 4.488385 4.008929 4.960772 5.475306 3.047858 5.016661 6.415826 5.987696 2.181796 1.102804 5.583417 4.432557 4.450040 2.936132 4.973066 6.372382 5.417741 4.184606 5.894869 5.412419 7.151741 6.701467 6.766079 5.427907 6.310966 6.957712 4.627042 3.111258 2.513100 1.788284 0.000000 5.745149 2.721620 4.021611 4.660844 4.445400 4.225018 4.846008 5.518490 3.607150 4.353430 6.307378 6.268101 2.183524 1.103782 5.511702 3.958802 5.026668 3.277930 5.061236 6.379212 5.116275 3.384216 5.169776 4.558704 6.937055 6.866871 6.496047 5.760938 6.850435 7.081862 5.605592 2.553483 3.108026 1.789507 1.797253 0.000000 0.7382123 0.4603823 0.3379483 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= 182 182 182 182 182 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 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= 8256 NPrTT= 40830 LenC2= 7728 LenP2D= 25240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.97D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -656.754954754379 -656.909420930807 -0.154466176427 -657.075711346260 -0.166290415453 -656.057007847150 1.018703499111 -657.067074594961 -1.010066747811 -657.185464729997 -0.118390135036 -657.186075588847 -0.000610858850 -657.186389979044 -0.000314390197 -657.186422865090 -0.000032886046 -657.186596217260 -0.000173352170 -657.186596294001 -0.000000076741 -657.186596525466 -0.000000231465 -657.186596696918 -0.000000171452 -657.186596726610 -0.000000029692 -657.186596727561 -0.000000000951 -657.186596727595 -0.000000000035 -657.186596727600 -0.000000000005 -657.186596728 17 6.545054292606e+02 -3.559116413400e+03 1.234727619362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60034833e-01 5.37645322e-01 -6.51896563e-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 8 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 0.009527718 -0.017898886 0.018709047 0.009880242 -0.002120598 -0.017797736 -0.034384556 -0.008153030 0.058904753 -0.001668667 0.007669249 -0.005534059 0.001119720 0.003402586 -0.007942005 0.001094089 -0.000462484 0.009074045 0.001370706 0.006207560 0.007497468 0.002946742 0.000750272 -0.013081228 0.033934706 -0.001943648 -0.048632769 0.001140042 0.002383173 -0.000278830 0.002020873 -0.001173074 0.002346385 -0.006264703 -0.003757309 0.000143278 -0.005882985 0.003143092 -0.008963698 0.002414938 0.004428574 0.009623059 -0.004491514 -0.000974031 0.001711490 -0.001144897 -0.001931730 0.002161644 0.000032488 0.000522926 -0.003395821 -0.000297771 0.001615721 -0.001154051 -0.001717958 -0.003566636 -0.004493025 0.000355582 0.002044358 0.002367545 -0.000021889 0.000486646 0.001471926 -0.005319464 0.005675074 0.000954377 0.006601972 0.002940629 -0.001352219 -0.001436277 -0.004567457 -0.005281114 0.006673083 0.002997372 -0.001675357 0.000130598 -0.003494764 0.005873788 -0.001521500 -0.003353016 -0.005789085 -0.003604476 0.003473308 0.001212847 0.001342243 -0.003783634 0.003837759 -0.001500667 -0.003035443 -0.003484695 -0.002919090 0.001643433 0.001515093 -0.004599357 0.004027548 0.004349366 -0.001408518 0.002670976 0.000585622 -0.004181056 0.004444230 -0.000596468 -0.001365147 -0.001575893 0.001226961 0.003144750 0.001264905 -0.004114293 0.058904753 0.010050127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -657.197463979064 -657.197507886331 -0.000043907267 -657.197689208317 -0.000181321986 -657.197685658857 0.000003549460 -657.197689957910 -0.000004299053 -657.197689970149 -0.000000012239 -657.197690032911 -0.000000062762 -657.197690035567 -0.000000002656 -657.197690035565 0.000000000001 -657.197690035594 -0.000000000028 -657.197690036 10 6.538565831905e+02 -3.530293245449e+03 1.220666932737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 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 -18.817668 -18.773932 -18.747296 -10.034301 -9.967676 -9.966872 -9.902693 -9.897306 -9.894202 -9.890577 -9.883033 -9.877738 -9.876965 -9.874448 -1.020801 -0.946480 -0.916336 -0.738318 -0.719454 -0.701159 -0.666217 -0.621492 -0.606600 -0.594701 -0.552540 -0.543269 -0.499305 -0.484294 -0.477876 -0.435093 -0.425514 -0.418241 -0.404029 -0.394631 -0.388963 -0.380734 -0.374395 -0.363523 -0.358658 -0.348409 -0.344370 -0.340908 -0.325489 -0.322643 -0.311000 -0.307021 -0.305122 -0.295749 -0.293191 -0.277393 -0.272554 -0.270649 -0.267870 -0.264045 -0.240303 -0.211160 -0.055435 0.036773 0.056490 0.076778 0.091214 0.093621 0.096564 0.110029 0.115754 0.121730 0.128859 0.130855 0.136561 0.139500 0.151867 0.153579 0.156957 0.163042 0.165637 0.167924 0.175871 0.178512 0.184323 0.188062 0.189988 0.194178 0.201568 0.203376 0.210812 0.218652 0.220058 0.223050 0.238034 0.243595 0.254661 0.263169 0.274448 0.279188 0.287327 0.289939 0.294031 0.300462 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2.868505 2.898574 2.751638 3.030032 2.830693 3.073640 2.980891 2.966913 2.926712 2.727480 2.868511 2.865405 2.712957 2.621427 2.705688 2.697803 2.666027 2.655196 2.645834 2.758016 2.715970 2.727462 2.641644 2.681077 2.691433 2.632147 2.611782 2.695353 2.869011 2.767360 3.093376 2.995469 2.792969 2.946862 5.105839 5.347013 5.185979 57.408143 57.405848 57.412182 57.409875 57.382138 57.408120 57.397254 57.397461 57.384988 57.381784 57.372876 105.847881 105.839462 105.844155 6.538565831905D+02 PT2836.800S 2018-04-18T00:14:55.000+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 36 O 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 -0.465780 -0.251056 -0.214145 0.276041 -0.458594 -0.412880 -0.031859 -0.430777 0.115964 -0.734531 -0.725991 -0.741107 -0.260629 -0.683439 0.220818 0.224819 0.245029 0.202296 0.194988 0.226337 0.214337 0.213742 0.213777 0.220068 0.212209 0.224402 0.208675 0.240880 0.216256 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.13233 0.85944 0.93971 0.93633 1.27068 1.18454 0.98689 0.49094 0.45332 0.23347 1.13239 0.85927 0.94986 0.90080 1.17025 1.06518 1.18267 0.37505 0.25486 0.36669 1.13253 0.85916 0.97210 0.86761 1.10753 1.21149 1.05833 0.38736 0.43200 0.23744 1.17449 0.81379 0.74167 0.51953 0.88573 0.81407 0.80435 0.02918 0.01577 -0.05213 1.17428 0.81413 0.72288 0.65217 0.85669 0.91305 0.89408 0.10589 0.15806 0.14582 1.17430 0.81417 0.72068 0.65112 0.86974 0.89947 0.88740 0.07534 0.14908 0.16742 1.17436 0.81417 0.72328 0.56711 0.85535 0.86169 0.87976 0.05325 0.03696 0.06642 1.17430 0.81419 0.72565 0.62849 0.88490 0.89933 0.87359 0.09189 0.15758 0.14150 1.17465 0.81380 0.80399 0.31205 0.79121 0.81828 0.82149 0.14794 0.10958 0.07700 1.17427 0.81433 0.72527 0.69382 0.91442 0.89568 0.88894 0.22872 0.20157 0.18139 1.17427 0.81434 0.72517 0.69417 0.89401 0.89133 0.91524 0.19342 0.17589 0.23713 1.17423 0.81434 0.72253 0.69810 0.87379 0.91172 0.92464 0.15778 0.21464 0.22864 1.17445 0.81418 0.75178 0.61096 0.83611 0.76952 0.96500 0.11623 0.05158 0.17207 1.17422 0.81440 0.72781 0.67579 0.90894 0.88203 0.92883 0.18857 0.14674 0.21572 0.51274 0.26151 0.51269 0.26541 0.51166 0.25649 0.51642 0.28758 0.51758 0.28472 0.51155 0.26989 0.51192 0.27626 0.51145 0.28073 0.51119 0.27729 0.51202 0.27295 0.51128 0.27963 0.51104 0.26926 0.51177 0.27908 0.51228 0.27204 0.50808 0.24753 0.51073 0.27413 0.47282 0.16500 0.51573 0.25853 0.51026 0.25215 0.50660 0.27247 0.50825 0.24254 0.50813 0.26369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.487650 -0.257023 -0.265547 0.253546 -0.437058 -0.408712 -0.032348 -0.391424 0.130019 -0.718424 -0.714966 -0.720415 -0.261882 -0.663061 0.225755 0.221900 0.231850 0.195998 0.197702 0.218563 0.211821 0.207811 0.211520 0.215032 0.209087 0.219702 0.209148 0.215677 0.244393 0.215146 0.362179 0.225744 0.237594 0.220924 0.249216 0.228179 0.00000 -3.65333234e-01 1.06541336e+00 -6.10540498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9286 2.7080 -1.5518 3.2563 -83.3941 -86.2816 -90.2315 -3.3294 2.6556 2.4014 3.2416 0.3541 -3.5957 -3.3294 2.6556 2.4014 -18.4422 20.5260 31.1807 -22.0212 15.9783 4.8569 4.0564 -8.1740 6.2707 2.2391 -2660.2394 -1615.0241 -490.4231 -131.4859 92.1245 -134.7058 -13.3777 90.3484 -48.2954 -680.1221 -551.6842 -340.8374 -14.5071 23.0503 -31.4925 0 -657.19769 6.763E-9 3.425E-5 2.4100617,0.2632724,-2.6733341,-2.4753502,1.9743612,1.7853959 C01 [X(C11H22O3)] -0.3653332 1.0654134 -0.6105405 @ -0.000007233 -0.000021714 0.000006968 0.000016337 0.000077945 -0.000121752 -0.000009588 0.000018171 -0.000038149 -0.000064895 0.000087415 -0.000040228 0.000020476 0.000022026 -0.000018673 -0.000026168 0.000009067 0.000019368 0.000018844 -0.000005149 0.000025072 0.000012437 0.000021694 -0.000048777 0.000044080 -0.000144216 0.000195400 0.000006158 0.000008316 0.000006094 0.000007813 0.000012907 0.000010338 0.000021624 -0.000075236 -0.000011181 -0.000034506 -0.000025533 -0.000023757 0.000006306 -0.000011722 -0.000005081 -0.000023280 -0.000018458 0.000008312 0.000014039 0.000011999 0.000016293 0.000006373 -0.000013053 0.000006073 0.000000110 -0.000006194 -0.000008984 -0.000009613 -0.000009388 -0.000007087 0.000001409 0.000013518 0.000020243 0.000011950 0.000005182 -0.000002743 -0.000014986 0.000023496 0.000016005 0.000017657 0.000020902 0.000000167 -0.000016246 -0.000007733 -0.000017499 0.000019089 0.000019440 0.000007531 -0.000003523 -0.000010640 0.000017954 0.000006002 0.000001198 -0.000015667 -0.000012552 -0.000002054 -0.000003099 -0.000005511 -0.000012475 0.000025159 -0.000008955 0.000015170 -0.000024539 0.000016351 -0.000027366 -0.000040356 0.000002259 0.000008309 0.000008964 -0.000002941 0.000004633 0.000003816 -0.000019266 0.000009328 0.000020207 0.000004131 -0.000004178 0.000018489 0.000005819 0.000004392 -0.000004881 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296024 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16403.inp" -scrdir="/scratch/" chk=000296024-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 000296024 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 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 15.9949146 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| 0.000275 0.000079 0.086136 0.028811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.496659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.5720807382 184 424 184 56 56 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 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672210 0.000000 2.698998 2.330892 0.000000 1.469505 2.433297 2.468789 0.000000 2.462475 2.975165 3.518929 1.556617 0.000000 2.994897 3.579775 3.617899 2.592047 1.543400 0.000000 4.407109 4.805872 5.128256 4.001275 2.615908 1.555801 0.000000 2.455789 2.965950 3.525299 1.555138 2.562966 3.957231 5.177394 0.000000 2.429357 1.380007 1.259016 1.541712 2.543331 3.041292 4.515093 2.545048 0.000000 5.411031 4.802664 5.748941 4.621467 3.167043 2.580298 1.548466 5.569200 4.954342 0.000000 4.728035 5.896631 6.129661 4.564480 3.169824 2.579375 1.548255 5.517753 5.471761 2.551415 0.000000 3.001223 3.549741 3.631580 2.594350 3.958781 5.184502 6.542891 1.540959 3.040254 7.002229 6.926568 0.000000 4.886046 1.500948 2.780764 3.829657 4.355437 4.639049 5.776402 4.371020 2.456856 5.641998 7.047570 4.652190 0.000000 5.486436 2.491962 3.351690 4.535540 4.668787 4.473116 5.363148 5.415549 3.219875 5.139385 6.808700 5.922543 1.530220 0.000000 2.663454 3.969272 4.399943 2.144879 1.106117 2.183529 2.852977 2.733611 3.470788 3.518671 2.819301 4.176895 5.402909 5.771731 0.000000 3.407391 2.694112 3.958125 2.173968 1.105566 2.196700 2.905990 2.756672 2.810235 2.872913 3.596336 4.203034 4.035930 4.364105 1.787744 0.000000 2.580119 4.182424 3.581253 2.765175 2.160255 1.107255 2.184186 4.208025 3.304860 3.524509 2.803189 5.261863 5.212447 5.091766 2.526445 3.090228 0.000000 3.408057 3.076298 3.123316 2.856337 2.180465 1.110938 2.174067 4.283465 2.697750 2.801554 3.517641 5.358737 3.851787 3.468558 3.097971 2.530517 1.781514 0.000000 4.966152 5.398915 5.431780 4.738255 3.524481 2.147631 1.111224 6.056437 5.043214 2.158228 2.156875 7.328497 6.175664 5.531845 3.840119 3.880376 2.453135 2.431212 0.000000 2.650669 3.969858 4.402133 2.146713 2.746632 4.181366 5.222201 1.106649 3.473817 5.704709 5.243076 2.177068 5.420597 6.370005 2.451996 3.061069 4.339912 4.755930 6.161861 0.000000 3.405009 2.701197 3.979241 2.177189 2.752076 4.207672 5.269541 1.106009 2.826505 5.344888 5.711077 2.190691 4.071034 5.149347 3.031888 2.483084 4.711803 4.431060 6.210311 1.786169 0.000000 5.599700 4.342723 5.400498 4.697075 3.448844 2.795083 2.206380 5.704528 4.676800 1.106907 3.522430 7.032869 4.931517 4.241890 4.082972 3.030568 3.796139 2.562091 2.533302 6.042729 5.405073 0.000000 6.408909 5.881809 6.807100 5.693688 4.205226 3.538190 2.200203 6.614260 6.051698 1.106104 2.811694 8.071980 6.648205 6.024540 4.412600 3.923536 4.358705 3.776621 2.481120 6.671198 6.372638 1.789349 0.000000 5.349906 4.618979 5.873614 4.395574 2.922590 2.911609 2.206429 5.060801 4.896154 1.106054 2.811342 6.550699 5.606152 5.362898 3.135489 2.366270 3.915930 3.272061 3.094459 5.125445 4.700300 1.788670 1.782782 0.000000 5.826850 6.828954 7.138326 5.647323 4.209481 3.536163 2.198915 6.572860 6.493279 2.815332 1.106048 8.006886 7.907224 7.534528 3.865854 4.498402 3.779428 4.346570 2.474604 6.273874 6.695166 3.833724 2.623058 3.174625 0.000000 4.400366 6.232482 6.068182 4.588807 3.442212 2.785812 2.203370 5.605712 5.570129 3.520177 1.105833 6.890725 7.404768 7.222186 2.997362 4.140112 2.555691 3.780217 2.533039 5.263249 6.002207 4.380146 3.832508 3.826156 1.790370 0.000000 4.649127 5.781176 6.265022 4.343425 2.933916 2.917737 2.208116 5.011399 5.440510 2.808800 1.106166 6.476915 7.057970 7.020866 2.307800 3.230610 3.272034 3.923680 3.094510 4.600579 5.130353 3.829610 3.162070 2.615441 1.782697 1.787310 0.000000 3.469554 3.086684 3.207003 2.912433 4.330791 5.416643 6.837712 2.205816 2.760352 7.200677 7.439308 1.106477 3.908601 5.286184 4.789967 4.459043 5.559289 5.362000 7.548956 3.110311 2.547001 7.059306 8.297604 6.815223 8.512812 7.460425 7.082333 0.000000 2.647050 4.193460 3.639853 2.821692 4.266070 5.319934 6.730131 2.184161 3.350863 7.410361 7.021845 1.103588 5.253992 6.422655 4.393300 4.756839 5.163948 5.554770 7.431009 2.535969 3.104139 7.495689 8.468119 7.064746 8.122121 6.811023 6.655179 1.791622 0.000000 3.971128 4.378519 4.710913 3.545580 4.749467 6.094742 7.361880 2.189272 4.069248 7.726438 7.631141 1.104724 5.440242 6.788076 4.819751 4.870754 6.219833 6.329933 8.218265 2.503242 2.550427 7.805041 8.768304 7.153476 8.685386 7.629853 7.056491 1.783378 1.788900 0.000000 0.997224 3.668745 2.078912 2.011277 3.099084 3.305723 4.797710 3.103554 2.297076 5.826979 5.312873 3.330655 4.641193 5.181530 3.515982 3.989864 2.787009 3.444179 5.181123 3.511753 4.000272 5.866346 6.832506 5.901449 6.385475 4.947480 5.390956 3.531412 2.872847 4.382842 0.000000 5.659407 2.055726 3.767443 4.463930 4.930118 5.403109 6.430029 4.690455 3.272088 6.079186 7.660875 4.931750 1.101331 2.198432 5.916938 4.404491 6.082332 4.688948 6.918187 5.735815 4.161220 5.355360 7.048891 5.895016 8.487301 8.115846 7.558440 4.148456 5.696448 5.539595 5.524104 0.000000 4.890424 2.124979 2.466830 4.077624 4.908202 5.171848 6.455414 4.594023 2.585957 6.517712 7.685828 4.537016 1.104029 2.191245 5.922506 4.781877 5.548260 4.396317 6.792937 5.679183 4.489323 5.847216 7.545138 6.527109 8.600194 7.908834 7.728887 3.650562 4.996597 5.354604 4.468175 1.810830 0.000000 6.497034 3.445467 4.168815 5.586858 5.773910 5.538830 6.363222 6.398756 4.200635 6.063142 7.842128 6.771852 2.167139 1.105728 6.876265 5.439252 6.124654 4.500686 6.444146 7.390925 6.096944 5.089397 6.870796 6.319295 8.520430 8.264070 8.086217 6.024945 7.276791 7.599514 6.114550 2.536458 2.556949 0.000000 5.049642 2.804411 2.886882 4.347945 4.488384 4.008929 4.960771 5.475305 3.047857 5.016661 6.415826 5.987695 2.181796 1.102803 5.583417 4.432557 4.450039 2.936132 4.973066 6.372382 5.417741 4.184606 5.894868 5.412419 7.151741 6.701467 6.766079 5.427907 6.310966 6.957711 4.627041 3.111257 2.513100 1.788284 0.000000 5.745149 2.721621 4.021611 4.660844 4.445400 4.225018 4.846007 5.518490 3.607150 4.353430 6.307378 6.268101 2.183525 1.103782 5.511702 3.958802 5.026668 3.277930 5.061236 6.379212 5.116275 3.384216 5.169775 4.558704 6.937055 6.866871 6.496047 5.760939 6.850435 7.081863 5.605592 2.553484 3.108026 1.789508 1.797253 0.000000 C11H22O3 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 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,13,6,5,7,9,4,3,1,2/E:(3,4)/CRV:10.3,12.1/rA:36OOO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s2s3s4;s7;s7;s8;s2;s13;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7382123 0.4603824 0.3379483 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= 8256 NPrTT= 40830 LenC2= 7728 LenP2D= 25240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.97D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -656.776632805358 -656.922487528151 -0.145854722793 -657.045317190193 -0.122829662042 -655.973191619613 1.072125570580 -657.079960075470 -1.106768455857 -657.193004059132 -0.113043983662 -657.196875251086 -0.003871191954 -657.197535660017 -0.000660408931 -657.197601899779 -0.000066239762 -657.197604363449 -0.000002463669 -657.197714678420 -0.000110314971 -657.197714782942 -0.000000104522 -657.197714807299 -0.000000024356 -657.197715001001 -0.000000193703 -657.197715007445 -0.000000006444 -657.197715007742 -0.000000000297 -657.197715007767 -0.000000000024 -657.197715007784 -0.000000000017 -657.197715008 18 6.538564407326e+02 -3.530292842283e+03 1.220666605804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 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= 7.17D-15 1.00D-09 XBig12= 1.31D+02 4.87D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 3.10D+01 1.45D+00. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 4.62D-02 1.74D-02. 108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 9.32D-06 2.41D-04. 45 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 5.56D-10 1.62D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 1.87D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.798 -2.229 134.676 -0.415 -1.918 114.891 186.673 -10.269 202.038 -9.269 -7.567 219.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2073.400S 2018-04-18T00:23:48.000+02:00 -18.81771 -18.77396 -18.74729 -10.03432 -9.96768 -9.96687 -9.90269 -9.89731 -9.89420 -9.89058 -9.88304 -9.87773 -9.87696 -9.87446 -1.02082 -0.94649 -0.91634 -0.73832 -0.71946 -0.70116 -0.66622 -0.62150 -0.60660 -0.59470 -0.55254 -0.54327 -0.49931 -0.48430 -0.47788 -0.43510 -0.42552 -0.41825 -0.40404 -0.39463 -0.38896 -0.38073 -0.37439 -0.36352 -0.35866 -0.34841 -0.34437 -0.34091 -0.32549 -0.32264 -0.31100 -0.30702 -0.30512 -0.29575 -0.29319 -0.27739 -0.27256 -0.27065 -0.26789 -0.26404 -0.24032 -0.21116 -0.05545 0.03676 0.05647 0.07676 0.09119 0.09362 0.09656 0.11003 0.11575 0.12172 0.12885 0.13084 0.13656 0.13950 0.15186 0.15357 0.15696 0.16304 0.16565 0.16793 0.17587 0.17852 0.18432 0.18806 0.18998 0.19417 0.20157 0.20337 0.21081 0.21865 0.22006 0.22305 0.23804 0.24359 0.25465 0.26312 0.27444 0.27918 0.28732 0.28994 0.29401 0.30046 0.30877 0.31251 0.32253 0.32868 0.33443 0.35457 0.36232 0.37245 0.38473 0.39073 0.40242 0.42194 0.42315 0.43686 0.44917 0.45711 0.47746 0.48055 0.50507 0.51778 0.52160 0.53242 0.55310 0.56223 0.58737 0.59588 0.64986 0.68318 0.74669 0.76704 0.77363 0.79723 0.81902 0.83353 0.85163 0.87045 0.89334 0.90700 0.92109 0.94007 0.95019 0.96655 0.97124 0.99991 1.01498 1.02254 1.02432 1.04844 1.06156 1.06999 1.07543 1.08934 1.09287 1.10895 1.11975 1.12552 1.14177 1.16081 1.17012 1.20153 1.22042 1.22883 1.25149 1.27044 1.32894 1.33660 1.36046 1.37247 1.47597 1.71729 1.75867 1.79137 22.40683 22.48154 22.52295 22.57622 22.60524 22.61720 22.63584 22.65045 22.66858 22.68585 22.70001 41.51317 41.55109 41.57842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.487730 -0.256936 -0.265465 0.253922 -0.436825 -0.408994 -0.032318 -0.391322 0.129578 -0.718288 -0.715118 -0.720376 -0.261946 -0.663029 0.225727 0.221830 0.231892 0.196090 0.197711 0.218535 0.211778 0.207789 0.211487 0.214990 0.209130 0.219744 0.209183 0.215656 0.244345 0.215133 0.362156 0.225795 0.237602 0.220918 0.249192 0.228161 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 O O O C C C C C C C C C C C -0.125573 -0.256936 -0.265465 0.253922 0.010732 0.018988 0.165393 0.038992 0.129578 -0.084022 -0.077061 -0.045242 0.201451 0.035242 0.00000 -1.62914149e-01 1.06090029e+00 -6.99314350e-01 1.35798187e+02 -2.22881693e+00 1.34676451e+02 -4.14858352e-01 -1.91768398e+00 1.14891034e+02 -11.6444 -5.3401 -0.0008 -0.0005 -0.0004 10.6424 19.6770 36.7307 43.2259 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 19.3283 36.5500 43.1936 68.2162 79.4923 97.7892 101.8195 121.2449 160.0425 170.8730 193.8073 215.1639 226.6133 233.3453 238.1271 266.1681 307.8763 338.5553 354.0303 365.1706 369.7265 398.3726 407.8244 481.3725 486.0344 533.2398 602.1070 718.0456 747.1723 763.0449 777.6776 790.1017 817.0394 822.5702 899.4463 915.3752 932.0535 954.9525 968.3771 986.2968 994.3914 1010.6177 1048.0585 1077.6904 1092.9774 1095.2750 1116.3018 1135.0347 1137.3906 1158.9668 1185.2018 1193.0862 1223.2113 1266.6030 1271.5209 1277.6870 1299.5585 1317.2801 1324.0813 1337.7018 1351.0440 1360.2061 1373.5093 1376.3164 1388.4016 1391.0856 1391.3684 1440.6268 1454.2131 1458.8518 1462.7054 1464.5685 1468.3494 1476.2194 1476.6961 1482.2785 1484.6836 1485.6540 1489.5513 1600.9413 2949.2841 2965.1191 2967.9178 2973.6049 2980.9722 2993.1959 2995.8315 3002.0096 3026.5143 3032.1235 3052.5014 3060.8565 3061.5925 3068.4133 3069.1968 3071.0987 3074.8810 3088.4167 3094.3520 3094.5189 3121.1824 3460.2252 2.8780 3.3058 3.1183 2.7017 4.1721 2.4897 3.2189 2.4002 2.0262 2.2778 1.9827 1.1404 1.4871 1.4613 1.1908 2.2915 2.6612 3.3317 3.8131 2.2033 2.5724 1.1492 3.0136 3.7190 2.8580 3.1169 3.3326 3.6757 2.8078 1.3297 1.5736 2.5582 1.5110 3.1034 1.6356 1.4360 2.3586 1.4184 1.7995 2.2646 1.9007 2.5052 2.3463 2.1601 1.5911 2.1816 2.7070 2.8237 2.1365 1.6864 2.6030 1.9300 1.3670 1.4493 1.2018 1.1249 1.2367 1.5214 1.4468 1.4321 1.2619 1.4252 1.2762 1.3778 1.2466 1.2254 1.2250 1.0819 1.0870 1.1048 1.0473 1.0454 1.0852 1.0555 1.0437 1.0532 1.0535 1.0524 1.0552 8.6898 1.0723 1.0633 1.0417 1.0395 1.0369 1.0359 1.0594 1.0589 1.0957 1.0597 1.1007 1.0999 1.0998 1.1014 1.0987 1.0993 1.1000 1.0975 1.1027 1.1002 1.1068 1.0651 0.0006 0.0026 0.0034 0.0074 0.0155 0.0140 0.0197 0.0208 0.0306 0.0392 0.0439 0.0311 0.0450 0.0469 0.0398 0.0957 0.1486 0.2250 0.2816 0.1731 0.2072 0.1075 0.2953 0.5077 0.3978 0.5222 0.7118 1.1166 0.9235 0.4562 0.5607 0.9409 0.5943 1.2372 0.7796 0.7089 1.2072 0.7621 0.9942 1.2979 1.1073 1.5076 1.5185 1.4781 1.1199 1.5420 1.9875 2.1433 1.6285 1.3346 2.1543 1.6187 1.2051 1.3699 1.1448 1.0820 1.2306 1.5554 1.4945 1.5099 1.3571 1.5536 1.4185 1.5378 1.4158 1.3971 1.3972 1.3230 1.3544 1.3854 1.3202 1.3211 1.3785 1.3552 1.3410 1.3634 1.3682 1.3686 1.3794 13.1223 5.4956 5.5077 5.4063 5.4155 5.4287 5.4682 5.6023 5.6224 5.9135 5.7400 6.0426 6.0716 6.0738 6.1099 6.0978 6.1086 6.1276 6.1680 6.2209 6.2072 6.3525 7.5135 0.5100 0.2852 0.8995 0.0462 1.2795 0.0585 2.1672 0.2199 0.2297 0.4317 1.3723 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