Gaussian 09 GINC-KIMIK2079 CBGUSER 000263190 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4014.inp" -scrdir="/scratch/" chk=000263190.chk nprocshared=4 mem=3GB #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 000263190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 8 13 3 10 28 4 5 14 6 15 16 7 17 18 9 19 20 9 21 22 10 11 23 24 25 26 27 12 29 30 13 31 32 33 34 1.4508 1.4502 1.4943 1.4909 1.0255 1.5454 1.5478 1.1206 1.5334 1.1058 1.1069 1.5337 1.1048 1.1055 1.5351 1.107 1.1061 1.5353 1.1061 1.1071 1.5442 1.5371 1.1088 1.1056 1.1069 1.1108 1.1116 1.5376 1.1053 1.1032 1.5353 1.1029 1.1032 1.1014 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 3 3 10 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 9 9 19 5 5 5 9 9 21 1 1 1 10 10 11 6 6 6 7 7 24 2 2 2 8 8 26 8 8 8 12 12 29 11 11 11 13 13 31 1 1 1 12 12 33 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 10 28 28 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 10 11 23 11 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 110.0285 113.4789 110.3804 109.6582 107.4189 113.6046 107.7242 110.3589 108.7783 108.8281 110.6217 110.3782 109.486 109.993 110.3903 105.8671 110.6713 110.1974 110.1224 109.8752 109.7672 106.1069 111.3485 109.8692 109.7399 109.8204 109.9393 105.9824 111.3893 109.8034 109.8059 109.9075 109.7653 106.028 106.659 106.9045 103.5647 113.8721 111.7325 113.2138 111.2275 109.9817 109.7111 109.9561 109.7283 106.1062 108.4557 109.7951 114.0452 109.653 108.7442 106.0815 105.6873 111.2102 110.7245 112.1647 111.1279 106.0216 105.6304 111.0933 111.1404 111.4819 111.2645 106.3249 107.9805 104.1877 106.6422 113.9017 113.1274 110.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 13 13 13 8 8 8 10 10 10 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 11 11 11 23 23 23 1 1 1 10 10 10 23 23 23 8 8 8 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 13 13 13 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 11 23 12 33 34 4 5 14 4 5 14 8 26 27 8 26 27 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 2 26 27 2 26 27 2 26 27 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 -101.884 20.2867 140.0957 -14.927 -136.3547 106.944 169.9364 -67.7188 52.9058 -66.5152 55.8296 176.4542 -165.7891 -45.991 72.8881 70.2686 -169.9334 -51.0543 -178.6218 59.4074 -56.7488 57.0416 -64.9291 178.9146 -62.2829 175.7464 59.5901 -177.5962 60.6701 -56.0486 -56.8916 -178.6253 64.656 62.4027 -59.331 -176.0497 -56.4618 65.4321 -178.4175 65.7349 -172.3712 -56.2208 -177.8017 -55.9078 60.2426 56.1232 178.1095 -65.6849 178.0462 -59.9675 56.2381 -65.6335 56.3528 172.5584 55.4471 177.5088 -66.1426 -66.4751 55.5866 171.9352 177.2872 -60.6511 55.6976 -55.2913 -177.3679 66.2883 -177.2173 60.7062 -55.6377 66.5403 -55.5362 -171.8801 -168.1471 71.9661 -43.6158 74.1855 -45.7014 -161.2832 -55.6381 -175.5249 68.8932 -17.3529 -139.3132 103.082 100.1729 -21.7874 -139.3921 -130.7482 107.2915 -10.3133 8.3875 129.4183 -112.4069 129.7321 -109.2372 8.9376 -111.7835 9.2473 127.4221 3.4168 118.6108 -114.3598 -117.3611 -2.1671 124.8624 124.1303 -120.6757 6.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35847 LenC2= 6666 LenP2D= 22180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.71D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00266 0.00362 0.00455 0.00465 0.00496 0.00557 0.00589 0.01766 0.01804 0.01875 0.02654 0.02989 0.03633 0.03715 0.03858 0.04100 0.04224 0.04396 0.04674 0.04770 0.04817 0.04872 0.05177 0.05292 0.05307 0.05483 0.05500 0.05589 0.05720 0.05926 0.06304 0.06619 0.06647 0.06951 0.07311 0.07839 0.08026 0.08046 0.08115 0.08152 0.08186 0.08347 0.08606 0.08960 0.09657 0.11039 0.11354 0.12026 0.12087 0.12103 0.12540 0.14390 0.16000 0.16360 0.17758 0.18886 0.21057 0.21233 0.23369 0.24165 0.26861 0.26937 0.27259 0.27708 0.27991 0.28376 0.28600 0.28851 0.29102 0.30222 0.31497 0.32212 0.32452 0.32596 0.32784 0.32884 0.32912 0.32932 0.32948 0.32969 0.33020 0.33031 0.33064 0.33078 0.33142 0.33186 0.33332 0.33375 0.33430 0.33540 0.33563 0.33703 0.36075 0.39784 0.44305 RFO step: Lambda=-1.00705529D-08. 1 2 0.00065027 0.00000022 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.82430 2.80264 2.80660 2.79528 1.94895 2.92226 2.94338 2.10101 2.92492 2.10146 2.09000 2.92659 2.09255 2.10053 2.92449 2.09743 2.09251 2.92307 2.09270 2.09810 2.91577 2.92517 2.09549 2.09273 2.09758 2.09377 2.10567 2.93259 2.08371 2.08927 2.91322 2.08539 2.08875 2.09829 2.08548 1.89499 2.03738 1.93445 1.94595 1.90687 2.00192 1.86197 1.92283 1.88551 1.88040 1.95530 1.89715 1.90157 1.90368 1.93647 1.86721 1.94936 1.92172 1.89247 1.92217 1.90847 1.86755 1.94756 1.90475 1.91764 1.90368 1.92588 1.86220 1.94045 1.92232 1.90551 1.92732 1.90452 1.86187 1.88144 1.85479 1.87296 1.99110 1.90802 1.94991 1.93684 1.92378 1.90623 1.92559 1.90482 1.86500 1.92655 1.88677 2.00176 1.90661 1.87609 1.86365 1.80394 1.92980 1.92910 1.98933 1.91984 1.89108 1.77907 1.96888 1.93078 1.96579 1.92792 1.89035 1.84324 1.91121 1.87230 1.93673 1.99208 1.90521 -2.09546 0.04594 2.13436 0.36281 -1.72364 2.49402 3.03885 -1.07588 1.00466 -0.99113 1.17732 -3.02532 -2.89675 -0.81233 1.26438 1.13874 -3.06003 -0.98332 -3.11191 1.06634 -0.96257 0.95711 -1.14782 3.10645 -1.09273 3.08552 1.05661 -3.12643 1.01546 -1.02235 -0.96645 -3.10775 1.13762 1.08655 -1.05475 -3.09256 -0.96405 1.14104 -3.10597 1.13709 -3.04100 -1.00483 -3.09356 -0.98846 1.04771 0.97979 3.12194 -1.12235 3.12083 -1.02019 1.01869 -1.11491 1.02725 3.06614 0.95726 3.09578 -1.14344 -1.14846 0.99006 3.03402 3.09447 -1.05020 0.99376 -0.96590 -3.10337 1.13565 -3.10518 1.04054 -1.00363 1.13682 -1.00065 -3.04482 -2.95543 1.25540 -0.76054 1.27241 -0.79995 -2.81589 -0.92484 -2.99720 1.27004 -0.42991 -2.56555 1.62370 1.64067 -0.49497 -2.58891 -2.46745 1.68010 -0.41384 0.63304 2.74548 -1.41724 2.72842 -1.44233 0.67815 -1.42704 0.68540 2.80587 -0.61846 1.45105 -2.67071 -2.73305 -0.66353 1.49789 1.43387 -2.77980 -0.61838 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00002 -0.00007 0.00005 0.00004 -0.00001 -0.00003 -0.00022 -0.00010 -0.00013 0.00004 0.00002 0.00006 -0.00043 -0.00042 -0.00040 -0.00038 -0.00037 -0.00036 -0.00020 -0.00013 -0.00012 -0.00024 -0.00017 -0.00015 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00005 0.00000 0.00004 0.00003 -0.00003 0.00002 -0.00007 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00007 -0.00008 -0.00006 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 0.00008 0.00007 0.00009 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00029 0.00019 0.00022 0.00022 0.00012 0.00015 0.00013 0.00003 0.00007 0.00011 0.00006 0.00011 0.00018 0.00013 0.00017 0.00024 0.00019 0.00024 -0.00009 -0.00003 -0.00009 -0.00003 0.00002 -0.00004 -0.00008 -0.00002 -0.00009 0.00003 -0.00002 -0.00004 0.00001 -0.00005 -0.00006 0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00007 0.00005 0.00004 -0.00004 0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00008 -0.00001 -0.00008 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00011 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00007 -0.00012 0.00002 0.00001 0.00000 0.00002 0.00004 0.00001 -0.00008 0.00006 0.00002 0.00000 0.00005 0.00001 -0.00012 0.00007 -0.00004 -0.00003 0.00009 -0.00006 -0.00005 0.00017 0.00031 0.00029 -0.00038 -0.00051 -0.00042 -0.00085 -0.00084 -0.00080 -0.00083 -0.00083 -0.00078 -0.00042 -0.00033 -0.00029 -0.00042 -0.00033 -0.00030 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 0.00007 -0.00001 0.00005 0.00008 0.00000 0.00006 0.00005 -0.00003 0.00003 -0.00009 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00012 -0.00014 -0.00012 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 0.00009 0.00010 0.00011 0.00009 0.00010 0.00010 0.00010 0.00011 0.00011 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 0.00005 0.00004 0.00005 0.00032 0.00026 0.00026 0.00022 0.00016 0.00016 0.00020 0.00014 0.00014 -0.00012 -0.00017 -0.00008 -0.00005 -0.00010 -0.00001 -0.00006 -0.00011 -0.00003 -0.00010 -0.00001 -0.00014 -0.00008 0.00002 -0.00012 -0.00015 -0.00005 -0.00018 0.00028 0.00033 0.00030 0.00020 0.00025 0.00022 0.00032 0.00037 0.00033 2.82431 2.80267 2.80668 2.79533 1.94899 2.92222 2.94345 2.10099 2.92493 2.10145 2.09000 2.92656 2.09254 2.10055 2.92448 2.09745 2.09251 2.92307 2.09271 2.09810 2.91576 2.92511 2.09550 2.09273 2.09759 2.09377 2.10567 2.93254 2.08374 2.08929 2.91319 2.08539 2.08879 2.09828 2.08550 1.89496 2.03738 1.93443 1.94597 1.90688 2.00191 1.86197 1.92283 1.88547 1.88043 1.95526 1.89715 1.90156 1.90372 1.93648 1.86721 1.94944 1.92171 1.89239 1.92219 1.90845 1.86755 1.94756 1.90474 1.91766 1.90370 1.92585 1.86219 1.94042 1.92235 1.90552 1.92730 1.90453 1.86186 1.88143 1.85482 1.87290 1.99121 1.90794 1.94991 1.93685 1.92379 1.90624 1.92558 1.90480 1.86500 1.92658 1.88677 2.00177 1.90668 1.87598 1.86367 1.80395 1.92980 1.92913 1.98937 1.91986 1.89100 1.77913 1.96890 1.93078 1.96584 1.92792 1.89023 1.84331 1.91117 1.87227 1.93682 1.99203 1.90516 -2.09529 0.04625 2.13466 0.36243 -1.72415 2.49360 3.03801 -1.07672 1.00386 -0.99195 1.17650 -3.02610 -2.89717 -0.81266 1.26408 1.13832 -3.06036 -0.98361 -3.11193 1.06629 -0.96262 0.95709 -1.14787 3.10641 -1.09277 3.08546 1.05655 -3.12635 1.01545 -1.02230 -0.96637 -3.10775 1.13768 1.08660 -1.05478 -3.09253 -0.96414 1.14097 -3.10605 1.13700 -3.04107 -1.00491 -3.09362 -0.98851 1.04766 0.97967 3.12180 -1.12247 3.12077 -1.02028 1.01863 -1.11497 1.02716 3.06607 0.95736 3.09588 -1.14334 -1.14836 0.99016 3.03412 3.09457 -1.05009 0.99388 -0.96586 -3.10334 1.13569 -3.10514 1.04056 -1.00359 1.13687 -1.00061 -3.04476 -2.95511 1.25566 -0.76028 1.27263 -0.79979 -2.81573 -0.92465 -2.99706 1.27018 -0.43003 -2.56572 1.62361 1.64062 -0.49507 -2.58892 -2.46751 1.67998 -0.41387 0.63293 2.74547 -1.41738 2.72834 -1.44231 0.67803 -1.42719 0.68535 2.80568 -0.61818 1.45138 -2.67042 -2.73285 -0.66329 1.49810 1.43419 -2.77943 -0.61805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002350 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.384293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 8 13 3 10 28 4 5 14 6 15 16 7 17 18 9 19 20 9 21 22 10 11 23 24 25 26 27 12 29 30 13 31 32 33 34 1.4946 1.4831 1.4852 1.4792 1.0313 1.5464 1.5576 1.1118 1.5478 1.112 1.106 1.5487 1.1073 1.1116 1.5476 1.1099 1.1073 1.5468 1.1074 1.1103 1.543 1.5479 1.1089 1.1074 1.11 1.108 1.1143 1.5519 1.1027 1.1056 1.5416 1.1035 1.1053 1.1104 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 3 3 10 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 9 9 19 5 5 5 9 9 21 1 1 1 10 10 11 6 6 6 7 7 24 2 2 2 8 8 26 8 8 8 12 12 29 11 11 11 13 13 31 1 1 1 12 12 33 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 10 28 28 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 10 11 23 11 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 108.5748 116.7331 110.8359 111.4946 109.2558 114.7013 106.6831 110.1699 108.0317 107.7389 112.0302 108.6985 108.9517 109.0727 110.9518 106.9832 111.6901 110.1065 108.4303 110.132 109.3472 107.0028 111.5868 109.1341 109.8728 109.0726 110.3446 106.696 111.1796 110.1406 109.1776 110.427 109.1209 106.6771 107.7986 106.2715 107.3126 114.0816 109.3213 111.7218 110.9728 110.2247 109.219 110.3281 109.138 106.8566 110.3834 108.1037 114.6924 109.2406 107.4921 106.7796 103.358 110.5697 110.5295 113.9803 109.9989 108.3508 101.9333 112.8086 110.6256 112.6316 110.4616 108.3088 105.6098 109.504 107.2749 110.9665 114.138 109.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 13 8 8 8 10 10 10 28 28 28 3 3 3 28 28 28 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 11 11 11 23 23 23 1 1 1 10 10 10 23 23 23 8 8 8 29 29 29 30 30 30 11 11 11 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 13 13 13 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 11 23 12 33 34 4 5 14 4 5 14 8 26 27 8 26 27 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 2 26 27 2 26 27 2 26 27 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 -120.0607 2.6321 122.29 20.7873 -98.7573 142.8969 174.1135 -61.6433 57.563 -56.7875 67.4557 -173.338 -165.9714 -46.5433 72.4435 65.2452 -175.3267 -56.3399 -178.2994 61.0968 -55.1514 54.8385 -65.7654 177.9865 -62.6086 176.7875 60.5394 -179.131 58.1816 -58.5765 -55.3733 -178.0608 65.1811 62.255 -60.4325 -177.1906 -55.2361 65.3769 -177.9592 65.1503 -174.2366 -57.5727 -177.2478 -56.6347 60.0291 56.1376 178.8743 -64.306 178.8106 -58.4528 58.3669 -63.8797 58.857 175.6767 54.8472 177.3752 -65.5145 -65.8018 56.7262 173.8365 177.3001 -60.1719 56.9384 -55.3421 -177.8101 65.0677 -177.9135 59.6185 -57.5037 65.1351 -57.3329 -174.4551 -169.3335 71.9291 -43.5759 72.9038 -45.8336 -161.3386 -52.9896 -171.727 72.768 -24.6322 -146.9951 93.0309 94.0032 -28.3597 -148.3336 -141.3746 96.2625 -23.7115 36.2704 157.3042 -81.2018 156.327 -82.6392 38.8549 -81.7636 39.2702 160.7643 -35.4353 83.1391 -153.0207 -156.592 -38.0177 85.8226 82.1547 -159.2709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700563 0.000000 4.895510 1.494304 0.000000 6.128969 2.450293 1.545433 0.000000 5.386129 2.545792 1.547839 2.539404 0.000000 7.401669 3.820847 2.531584 1.533398 2.963908 0.000000 6.802405 3.883762 2.534588 2.964414 1.533718 2.533846 0.000000 1.450768 2.462723 3.814129 4.868075 4.581177 6.233414 6.014037 0.000000 7.735848 4.344323 2.966921 2.534139 2.535116 1.535143 1.535259 6.731572 0.000000 2.402864 1.490903 2.496187 3.810817 3.121636 5.014992 4.516482 1.544202 5.354378 0.000000 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3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85941 0.94307 0.89390 1.12197 1.15167 1.15860 0.29691 0.35138 0.36624 1.15942 0.83085 0.83402 0.81171 0.94374 0.97694 1.10630 0.15356 0.12947 0.35591 1.17441 0.81412 0.73117 0.55114 0.81478 0.87820 0.87809 0.01915 0.15845 0.03437 1.17429 0.81417 0.72361 0.62215 0.87955 0.90084 0.88277 0.09899 0.18897 0.15964 1.17429 0.81420 0.72408 0.61398 0.87887 0.88923 0.89861 0.10020 0.16570 0.16672 1.17428 0.81425 0.72309 0.61521 0.87629 0.89447 0.89314 0.10168 0.17637 0.13078 1.17428 0.81424 0.72286 0.62121 0.87215 0.90335 0.88807 0.08956 0.18269 0.13134 1.17449 0.81394 0.74907 0.54204 0.82642 0.93505 0.77672 0.00894 0.16315 0.04318 1.17429 0.81427 0.72407 0.61441 0.89151 0.90859 0.86227 0.14756 0.18875 0.06375 1.17436 0.81416 0.73408 0.63888 0.83367 0.93290 0.85968 0.05341 0.23300 0.15532 1.17428 0.81423 0.72850 0.61926 0.88919 0.88446 0.90120 0.14390 0.17064 0.16256 1.17428 0.81427 0.72801 0.60398 0.90341 0.91212 0.86008 0.20490 0.18196 0.09515 1.17441 0.81419 0.75003 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AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.761770 0.000000 4.975533 1.485191 0.000000 6.222849 2.472237 1.546393 0.000000 5.446510 2.562268 1.557572 2.545264 0.000000 7.522371 3.859228 2.565660 1.547802 2.979454 0.000000 6.889227 3.916635 2.570499 2.982670 1.548682 2.549759 0.000000 1.494556 2.481659 3.844676 4.917708 4.610203 6.306526 6.066523 0.000000 7.836230 4.389059 3.008027 2.559926 2.553831 1.547576 1.546822 6.795973 0.000000 2.454427 1.479197 2.523944 3.846044 3.133708 5.080969 4.561318 1.542961 5.407544 0.000000 2.434382 3.162681 4.407568 5.264274 5.513295 6.628709 6.823457 1.547933 7.403671 2.593441 0.000000 2.409682 4.275472 5.331521 6.389217 6.278038 7.611361 7.510779 2.431941 8.293523 3.315510 1.551861 0.000000 1.483094 4.730839 5.895117 7.098622 6.551126 8.368637 7.902930 2.417728 8.835172 3.485781 2.402952 1.541608 0.000000 5.076111 2.095226 1.111804 2.166063 2.171953 2.808382 2.804954 4.046971 3.373813 2.733113 4.346304 5.030905 5.770814 0.000000 6.405382 2.715283 2.174988 1.112043 2.817133 2.181103 3.393227 5.087063 2.838553 4.140704 5.603611 6.862609 7.419240 3.082231 0.000000 6.266912 2.668671 2.173804 1.105980 3.500726 2.200711 3.986121 4.865397 3.524230 4.047875 4.895250 6.078423 6.968064 2.487041 1.782783 0.000000 4.894479 2.823166 2.199552 3.509042 1.107329 3.989537 2.192049 4.335512 3.514709 2.828092 5.356989 5.892963 5.998359 2.510093 3.824769 4.345164 0.000000 5.633319 2.801434 2.180895 2.810400 1.111554 3.376900 2.185078 4.784802 2.824507 3.469442 5.849139 6.759825 6.884630 3.084874 2.624960 3.813496 1.783699 0.000000 7.651004 4.181327 2.847844 2.180323 3.398711 1.109915 2.831126 6.486662 2.179326 5.248224 6.635155 7.457305 8.341451 2.636805 3.093983 2.509523 4.234103 4.067465 0.000000 8.392825 4.655707 3.520555 2.187930 3.982191 1.107308 3.512980 7.098330 2.193780 5.985168 7.337104 8.416776 9.227490 3.817045 2.499669 2.541175 5.034777 4.197760 1.778824 0.000000 7.409800 4.742129 3.530265 3.991545 2.192219 3.514084 1.107410 6.736101 2.194246 5.225049 7.639811 8.263018 8.499700 3.813223 4.225451 5.037288 2.524290 2.516930 3.840147 4.360687 0.000000 6.990969 4.225600 2.841425 3.387765 2.181923 2.826160 1.110269 6.232172 2.179555 4.713142 6.826044 7.338476 7.842410 2.620697 4.069872 4.212010 2.510343 3.098212 2.654753 3.838615 1.778973 0.000000 2.109430 2.674262 4.140476 5.003899 4.852359 6.481806 6.365158 1.108885 6.955306 2.177740 2.212750 3.337524 3.156469 4.593814 4.933251 4.967250 4.715464 4.778720 6.830011 7.172157 6.997644 6.703934 0.000000 8.835933 5.439904 4.012116 3.519745 3.516553 2.192334 2.192993 7.828033 1.107425 6.410677 8.381248 9.203612 9.790584 4.195750 3.848415 4.367179 4.359520 3.837527 2.498481 2.538801 2.537435 2.504172 8.035219 0.000000 8.046147 4.595477 3.419673 2.842872 2.830272 2.181283 2.179570 6.990567 1.109989 5.679247 7.726553 8.734603 9.162691 4.061251 2.670119 3.855015 3.834850 2.647213 3.092528 2.503934 2.506904 3.092379 6.980246 1.780833 0.000000 2.790812 2.105747 2.674858 4.084758 3.319148 5.118712 4.523289 2.176019 5.478946 1.107973 2.735223 3.041438 3.455124 2.417141 4.634074 4.229855 2.886082 3.955449 5.052510 6.092240 5.227005 4.408964 3.087285 6.378859 5.950980 0.000000 2.532616 2.192420 2.966614 4.365018 3.003462 5.482358 4.471284 2.157746 5.501535 1.114270 3.502856 4.030795 3.808933 3.311080 4.521237 4.790653 2.431655 3.179960 5.740689 6.428410 4.916229 4.729528 2.569933 6.493379 5.673066 1.783823 0.000000 4.034304 1.031341 2.087849 2.664188 2.854857 4.123439 4.252153 2.753922 4.563542 2.090372 3.614143 4.879132 5.154114 2.969294 2.464214 2.932406 3.233387 2.676996 4.674187 4.779763 4.975913 4.783141 2.513640 5.662226 4.519214 2.981690 2.502642 0.000000 3.339174 2.786416 3.828961 4.511606 5.133100 5.816452 6.305835 2.193471 6.740841 2.658862 1.102651 2.239424 3.383789 3.663748 4.976149 4.010141 5.143427 5.565742 5.749740 6.476773 7.220307 6.252650 2.803834 7.674361 7.137726 2.648555 3.735794 3.381465 0.000000 2.971651 3.866785 5.202758 5.868075 6.349239 7.305139 7.693813 2.195171 8.155031 3.481316 1.105597 2.191845 2.821733 5.257456 6.074202 5.397654 6.271314 6.558370 7.385345 7.906786 8.518105 7.774272 2.384130 9.159346 8.389189 3.794995 4.320521 4.091454 1.790476 0.000000 3.367924 5.197853 6.236761 7.173746 7.283043 8.383135 8.469122 3.404800 9.178805 4.368915 2.225717 1.103539 2.214414 5.876352 7.672707 6.732185 6.944628 7.782136 8.167165 9.128486 9.265005 8.247383 4.179012 10.065215 9.648817 4.068667 5.126134 5.783866 2.771532 2.457007 0.000000 2.850304 4.205507 4.997793 6.147078 5.880697 7.209483 6.974286 2.854195 7.838830 3.217558 2.199652 1.105321 2.188524 4.504015 6.762516 5.900871 5.434233 6.516895 6.932547 8.080014 7.719852 6.665418 3.911776 8.673849 8.392889 2.587983 3.917920 4.985186 2.484147 3.091652 1.790498 0.000000 2.128874 5.445222 6.726151 7.828076 7.428978 9.178024 8.834604 2.997071 9.696837 4.314475 2.847973 2.198742 1.110365 6.687497 8.055637 7.630565 6.930203 7.660694 9.206774 9.977229 9.436217 8.838363 3.430231 10.686607 9.955201 4.443359 4.627516 5.725029 3.917815 2.833578 2.456613 3.092419 0.000000 2.095124 5.411737 6.424891 7.743789 6.916600 8.908881 8.191981 3.275485 9.261380 4.041111 3.376170 2.232915 1.103588 6.202435 8.126823 7.693793 6.219986 7.321209 8.813998 9.834100 8.705734 8.045629 4.077715 10.165213 9.644486 3.818691 4.181652 5.909159 4.248265 3.896729 2.783311 2.459300 1.804216 0.000000 2.1531469 0.2885109 0.2727634 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35847 LenC2= 6639 LenP2D= 22060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.85D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.662488295199 -560.745570319424 -0.083082024225 -560.954395577562 -0.208825258138 -560.954252465895 0.000143111668 -560.957521753286 -0.003269287391 -560.957708927921 -0.000187174635 -560.957723260553 -0.000014332632 -560.957895967988 -0.000172707436 -560.957896337762 -0.000000369774 -560.957896523924 -0.000000186162 -560.957896618228 -0.000000094304 -560.957896621193 -0.000000002966 -560.957896621363 -0.000000000169 -560.957896621408 -0.000000000046 -560.957896621403 0.000000000006 -560.957896621 15 5.583402147391e+02 -2.977395521764e+03 1.022074220786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07016516e-01 4.40444074e-01 -2.01805401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006341643 -0.016633862 0.006914459 0.003124226 0.016772805 0.013475599 0.004285295 -0.008554075 -0.011060402 0.003464211 0.007760002 -0.000724580 0.003450326 0.004360000 0.004246726 -0.006065447 0.000756201 -0.007450994 -0.005891735 -0.001448363 0.006973905 -0.009837463 -0.002917290 0.005210597 -0.006547244 0.002775866 0.001013502 -0.002699220 -0.005977404 -0.011357265 -0.005507869 -0.000914067 -0.014570001 0.008843432 0.011882522 -0.001404550 0.005700930 -0.002418992 0.010183133 -0.001023489 -0.006407229 -0.002047753 -0.000703284 -0.003646281 0.002121741 0.001508051 0.000074173 0.001626194 0.001485100 0.000450775 0.001607904 -0.000514575 -0.002551145 -0.003565393 0.001184623 0.001180341 0.001528602 -0.001148564 0.000313012 -0.001100818 -0.000877925 -0.000204452 0.001296804 0.000958953 0.001849269 -0.000756554 -0.006764493 0.003308448 -0.003690690 -0.001407395 0.000846802 0.000422806 0.000911673 -0.002139171 -0.000507400 -0.000741627 -0.000665632 -0.003758639 0.001311614 -0.001955202 0.000136165 -0.001953303 -0.004957923 -0.002651268 -0.001345611 -0.002667287 0.001613459 0.001032593 -0.001481026 0.000609348 0.000411825 -0.000582811 -0.000054509 -0.000572608 0.000545938 0.001046771 0.004980330 0.006111802 0.001948569 0.004607027 0.007134257 0.002724532 0.016772805 0.005165134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.967435425034 -560.967448696679 -0.000013271645 -560.967448734200 -0.000000037521 -560.967448775805 -0.000000041605 -560.967448780863 -0.000000005058 -560.967448781069 -0.000000000206 -560.967448781098 -0.000000000029 -560.967448781119 -0.000000000021 -560.967448781 8 5.579801290320e+02 -2.964735530911e+03 1.015946863138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743783 -13.971997 -9.936132 -9.931363 -9.917940 -9.907415 -9.895766 -9.889864 -9.886709 -9.886590 -9.885562 -9.883580 -9.882213 -0.915592 -0.815908 -0.736845 -0.702129 -0.679037 -0.661274 -0.641748 -0.583796 -0.540323 -0.531852 -0.525845 -0.507571 -0.490242 -0.434661 -0.432921 -0.419081 -0.410524 -0.393434 -0.383152 -0.373563 -0.372796 -0.362448 -0.345148 -0.343027 -0.326893 -0.324843 -0.319978 -0.303417 -0.293851 -0.292927 -0.288806 -0.280230 -0.271349 -0.263346 -0.255414 -0.253812 -0.187531 -0.160620 0.062967 0.077862 0.090043 0.095142 0.098638 0.105620 0.111901 0.115398 0.116678 0.118972 0.127689 0.129991 0.141856 0.146452 0.153928 0.162874 0.163267 0.174226 0.183914 0.187844 0.191092 0.197507 0.200158 0.203601 0.209459 0.211641 0.219245 0.223321 0.224755 0.232122 0.237063 0.239537 0.247288 0.261679 0.268935 0.281424 0.294861 0.297552 0.298720 0.310373 0.320092 0.322511 0.340027 0.347904 0.352471 0.360503 0.366487 0.377751 0.381438 0.394898 0.397868 0.416968 0.424114 0.438763 0.444213 0.454047 0.467307 0.473058 0.476264 0.486579 0.494697 0.520289 0.521628 0.541378 0.558620 0.609601 0.661128 0.701282 0.731587 0.765086 0.799655 0.810106 0.852403 0.870529 0.888667 0.897965 0.923661 0.939653 0.962241 0.963331 0.978713 0.981833 0.991561 1.020769 1.027977 1.042741 1.066760 1.078648 1.096044 1.104222 1.116266 1.122514 1.143599 1.155452 1.170862 1.189145 1.194480 1.197352 1.230190 1.233628 1.264801 1.309374 1.358491 1.390199 1.427239 1.455996 1.648537 1.775900 22.455744 22.483952 22.544737 22.595577 22.607633 22.611175 22.651435 22.668317 22.672912 22.679048 22.693572 31.556054 41.561776 29.118218 22.048383 15.959486 15.959669 15.960056 15.957801 15.957731 15.957179 15.958490 15.958594 15.958484 15.957346 15.957488 2.363489 1.713737 1.356866 1.599665 1.491937 1.400029 1.548209 1.518577 1.367964 1.387307 1.455185 1.390673 1.203943 1.007883 1.115879 1.057980 1.246083 1.133166 0.981769 1.069117 1.109887 1.479216 1.220786 1.259805 1.262638 1.151548 1.378302 1.302047 1.220447 1.119823 1.296982 1.175028 1.147607 1.334419 1.473292 2.001921 2.213397 1.724536 1.767356 1.292069 1.184593 1.263872 1.188921 1.009656 1.135147 1.079923 1.179591 1.175532 1.333062 1.107557 0.865153 1.109539 1.293407 1.336128 1.298387 1.408465 1.428406 1.452654 1.261858 1.569065 1.314844 1.341123 1.205319 1.399788 1.222325 1.243435 1.274222 1.514383 1.432936 1.203156 1.451095 1.712912 1.200881 1.564287 1.559847 1.631023 1.253275 1.379876 1.551633 1.331638 1.654364 1.637688 1.690346 1.672203 1.789959 1.696767 1.709634 1.693514 1.469548 2.329279 1.677906 2.333987 2.927593 1.989362 2.353998 2.269705 1.994194 2.399054 2.155176 2.383869 2.301903 1.931413 1.848755 2.063356 1.997193 1.502707 1.736175 2.335620 2.352597 2.745741 2.684892 2.906791 2.967952 2.699511 2.954557 2.849717 3.088251 3.062156 2.947037 2.985996 3.009672 3.080326 2.884805 2.711303 3.014916 2.763725 2.629299 2.605138 2.632480 2.705529 2.695200 2.669947 2.731112 2.708910 2.688076 2.750004 2.787209 2.683132 2.714710 2.826135 2.881548 2.757498 2.971432 2.871852 3.732610 5.136017 57.415382 57.417174 57.411742 57.409656 57.411939 57.400976 57.391474 57.366340 57.364327 57.388033 57.388396 80.071547 105.845046 5.579801290320D+02 PT3020.200S Tue Mar 6 20:36:47 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.275498 -0.301908 -0.053872 -0.444985 -0.425885 -0.399560 -0.399746 -0.033004 -0.389476 -0.429469 -0.488210 -0.478159 -0.304063 0.202467 0.186402 0.219195 0.216197 0.188260 0.194778 0.198649 0.198323 0.193805 0.225215 0.199277 0.191135 0.202603 0.220865 0.231094 0.247877 0.229249 0.236216 0.227356 0.212691 0.202179 0.00000 -9.90741 -9.89577 -9.88986 -9.88671 -9.88659 -9.88556 -9.88358 -9.88221 -0.91559 -0.81591 -0.73684 -0.70213 -0.67904 -0.66127 -0.64175 -0.58380 -0.54032 -0.53185 -0.52585 -0.50757 -0.49024 -0.43466 -0.43292 -0.41908 -0.41052 -0.39343 -0.38315 -0.37356 -0.37280 -0.36245 -0.34515 -0.34303 -0.32689 -0.32484 -0.31998 -0.30342 -0.29385 -0.29293 -0.28881 -0.28023 -0.27135 -0.26335 -0.25541 -0.25381 -0.18753 -0.16062 0.06297 0.07786 0.09004 0.09514 0.09864 0.10562 0.11190 0.11540 0.11668 0.11897 0.12769 0.12999 0.14186 0.14645 0.15393 0.16287 0.16327 0.17423 0.18391 0.18784 0.19109 0.19751 0.20016 0.20360 0.20946 0.21164 0.21924 0.22332 0.22476 0.23212 0.23706 0.23954 0.24729 0.26168 0.26894 0.28142 0.29486 0.29755 0.29872 0.31037 0.32009 0.32251 0.34003 0.34790 0.35247 0.36050 0.36649 0.37775 0.38144 0.39490 0.39787 0.41697 0.42411 0.43876 0.44421 0.45405 0.46731 0.47306 0.47626 0.48658 0.49470 0.52029 0.52163 0.54138 0.55862 0.60960 0.66113 0.70128 0.73159 0.76509 0.79965 0.81011 0.85240 0.87053 0.88867 0.89796 0.92366 0.93965 0.96224 0.96333 0.97871 0.98183 0.99156 1.02077 1.02798 1.04274 1.06676 1.07865 1.09604 1.10422 1.11627 1.12251 1.14360 1.15545 1.17086 1.18915 1.19448 1.19735 1.23019 1.23363 1.26480 1.30937 1.35849 1.39020 1.42724 1.45600 1.64854 1.77590 22.45574 22.48395 22.54474 22.59558 22.60763 22.61118 22.65143 22.66832 22.67291 22.67905 22.69357 31.55605 41.56178 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 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85934 0.94840 0.91116 1.03218 1.22909 1.13429 0.24937 0.41190 0.36796 1.15935 0.83096 0.82775 0.79203 0.95152 0.99231 1.10165 0.16293 0.15350 0.34379 1.17440 0.81414 0.73162 0.54093 0.81087 0.88585 0.87708 0.01762 0.17017 0.02961 1.17430 0.81418 0.72301 0.63112 0.87543 0.89690 0.88352 0.09954 0.18164 0.16086 1.17431 0.81421 0.72351 0.62306 0.87287 0.88699 0.89373 0.09536 0.16356 0.15958 1.17431 0.81426 0.72290 0.62375 0.86865 0.89412 0.88913 0.09777 0.18047 0.12578 1.17431 0.81425 0.72244 0.63036 0.86601 0.90022 0.88552 0.08846 0.18100 0.13070 1.17452 0.81397 0.74601 0.56060 0.82670 0.92822 0.76702 0.00560 0.16083 0.05789 1.17431 0.81428 0.72366 0.62255 0.88848 0.90780 0.85494 0.14703 0.19082 0.06142 1.17434 0.81420 0.73439 0.62581 0.83297 0.93828 0.86051 0.04596 0.24162 0.14520 1.17430 0.81423 0.72710 0.63043 0.89674 0.87463 0.89244 0.16365 0.14522 0.14244 1.17430 0.81428 0.72790 0.61520 0.89597 0.89312 0.87249 0.21261 0.13509 0.12742 1.17446 0.81422 0.74795 0.59864 0.80711 0.82689 0.93802 0.08619 0.12025 0.18077 0.51754 0.28246 0.51269 0.31007 0.51336 0.26759 0.51635 0.26915 0.51206 0.30964 0.51338 0.29485 0.51515 0.28769 0.51469 0.28782 0.51304 0.29798 0.51965 0.26954 0.51520 0.28666 0.51331 0.29897 0.51577 0.27853 0.51332 0.26797 0.50622 0.26165 0.50974 0.23876 0.51513 0.27106 0.51272 0.25963 0.51422 0.26633 0.51587 0.29322 0.51706 0.26371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276112 -0.315780 -0.052293 -0.440498 -0.407189 -0.391143 -0.393266 -0.041351 -0.385285 -0.413272 -0.461166 -0.468379 -0.294502 0.199996 0.177238 0.219054 0.214497 0.178301 0.191773 0.197159 0.197483 0.188989 0.210805 0.198145 0.187725 0.205694 0.218710 0.232132 0.251506 0.213808 0.227646 0.219442 0.190907 0.219227 0.00000 -2.23966317e-01 3.80598917e-01 -3.66982800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5693 0.9674 -0.9328 1.4594 -76.5571 -80.8771 -84.9250 5.3867 -3.6474 4.0906 4.2293 -0.0907 -4.1386 5.3867 -3.6474 4.0906 43.1331 22.1274 9.1862 -5.4149 23.7440 -8.4750 -1.0164 11.8130 -3.4165 10.5046 -4436.5400 -335.0213 -586.6895 202.5358 -184.0625 167.3467 62.1255 -168.5731 52.9106 -852.1151 -870.8605 -160.1323 51.1732 -71.8003 68.6836 0 -560.9674488 5.92E-9 1.076E-5 3.1443903,-0.0674138,-3.0769764,4.0048564,-2.7117514,3.0412822 C01 [X(C11H21N1O1)] -0.2239663 0.3805989 -0.3669828 @ -0.000005983 -0.000025920 0.000015672 0.000008694 -0.000000874 -0.000012574 -0.000010086 0.000012237 -0.000010162 0.000006863 0.000010905 0.000005076 -0.000021321 0.000006007 0.000008068 0.000000968 0.000011902 0.000010443 0.000004258 -0.000012991 0.000006762 0.000003278 0.000029064 -0.000023234 0.000005453 0.000004463 -0.000004866 0.000010559 -0.000002047 -0.000000269 0.000005314 -0.000000075 0.000029022 0.000007679 -0.000034160 0.000004111 -0.000007224 0.000001392 -0.000025011 -0.000002155 -0.000000124 0.000005787 0.000003176 0.000015820 -0.000007363 0.000000953 0.000018410 0.000002681 -0.000001057 -0.000013629 -0.000005956 -0.000001080 -0.000009130 -0.000015275 0.000003381 0.000013450 0.000011848 -0.000000457 0.000019541 0.000004915 -0.000004607 -0.000011948 -0.000001656 -0.000000348 -0.000009765 0.000010244 -0.000002872 -0.000001708 -0.000011456 0.000000627 0.000002895 0.000004597 -0.000000708 0.000001519 -0.000005504 -0.000000051 -0.000005296 0.000005168 0.000005179 -0.000015564 -0.000007334 -0.000003604 -0.000009486 -0.000015554 -0.000003952 0.000008715 -0.000003758 -0.000000586 0.000009746 -0.000011446 -0.000002540 0.000008030 0.000012982 0.000002309 0.000006949 0.000016322 0.000003079 -0.000009410 0.000002191 -0.000003138 -0.000018914 0.000005528 162.12379999999996 AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000263190 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5183.inp" -scrdir="/scratch/" chk=000263190-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000102 0.083970 0.029650 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.703896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.8411041579 172 396 172 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.761771 0.000000 4.975533 1.485191 0.000000 6.222848 2.472236 1.546393 0.000000 5.446509 2.562268 1.557572 2.545264 0.000000 7.522371 3.859227 2.565660 1.547802 2.979454 0.000000 6.889227 3.916635 2.570499 2.982670 1.548682 2.549759 0.000000 1.494556 2.481660 3.844676 4.917708 4.610203 6.306526 6.066523 0.000000 7.836230 4.389059 3.008027 2.559927 2.553831 1.547576 1.546822 6.795973 0.000000 2.454427 1.479198 2.523944 3.846044 3.133709 5.080968 4.561318 1.542961 5.407544 0.000000 2.434382 3.162681 4.407568 5.264274 5.513295 6.628709 6.823458 1.547933 7.403672 2.593441 0.000000 2.409681 4.275473 5.331521 6.389217 6.278038 7.611361 7.510779 2.431942 8.293524 3.315510 1.551861 0.000000 1.483093 4.730839 5.895117 7.098621 6.551126 8.368636 7.902930 2.417727 8.835172 3.485781 2.402952 1.541608 0.000000 5.076111 2.095226 1.111804 2.166063 2.171952 2.808381 2.804954 4.046971 3.373813 2.733113 4.346305 5.030905 5.770814 0.000000 6.405383 2.715283 2.174988 1.112042 2.817133 2.181102 3.393227 5.087064 2.838553 4.140704 5.603611 6.862609 7.419240 3.082231 0.000000 6.266912 2.668671 2.173804 1.105981 3.500726 2.200712 3.986122 4.865397 3.524231 4.047875 4.895250 6.078423 6.968064 2.487041 1.782784 0.000000 4.894478 2.823166 2.199552 3.509041 1.107330 3.989537 2.192049 4.335511 3.514709 2.828092 5.356989 5.892963 5.998359 2.510092 3.824770 4.345164 0.000000 5.633319 2.801433 2.180895 2.810400 1.111554 3.376901 2.185079 4.784802 2.824508 3.469442 5.849139 6.759825 6.884629 3.084874 2.624960 3.813497 1.783699 0.000000 7.651005 4.181327 2.847844 2.180323 3.398711 1.109915 2.831126 6.486663 2.179326 5.248224 6.635156 7.457305 8.341451 2.636805 3.093982 2.509523 4.234103 4.067466 0.000000 8.392825 4.655708 3.520555 2.187931 3.982191 1.107308 3.512981 7.098330 2.193780 5.985169 7.337104 8.416776 9.227490 3.817045 2.499668 2.541176 5.034778 4.197761 1.778825 0.000000 7.409799 4.742128 3.530265 3.991544 2.192219 3.514084 1.107410 6.736100 2.194246 5.225049 7.639811 8.263018 8.499699 3.813222 4.225451 5.037288 2.524289 2.516930 3.840147 4.360687 0.000000 6.990970 4.225601 2.841425 3.387765 2.181923 2.826160 1.110270 6.232173 2.179555 4.713143 6.826044 7.338476 7.842410 2.620697 4.069873 4.212010 2.510343 3.098212 2.654753 3.838615 1.778974 0.000000 2.109430 2.674262 4.140477 5.003899 4.852360 6.481806 6.365159 1.108885 6.955307 2.177741 2.212750 3.337524 3.156468 4.593815 4.933252 4.967251 4.715464 4.778720 6.830011 7.172158 6.997644 6.703934 0.000000 8.835933 5.439904 4.012115 3.519745 3.516553 2.192334 2.192993 7.828033 1.107425 6.410677 8.381249 9.203612 9.790584 4.195750 3.848415 4.367179 4.359520 3.837527 2.498481 2.538801 2.537436 2.504172 8.035219 0.000000 8.046147 4.595476 3.419673 2.842872 2.830272 2.181282 2.179570 6.990567 1.109989 5.679247 7.726553 8.734603 9.162690 4.061250 2.670118 3.855015 3.834850 2.647213 3.092528 2.503934 2.506904 3.092379 6.980246 1.780833 0.000000 2.790812 2.105748 2.674858 4.084758 3.319148 5.118712 4.523290 2.176019 5.478946 1.107973 2.735223 3.041438 3.455123 2.417141 4.634075 4.229855 2.886082 3.955450 5.052511 6.092241 5.227005 4.408965 3.087285 6.378859 5.950980 0.000000 2.532616 2.192419 2.966614 4.365017 3.003462 5.482357 4.471284 2.157746 5.501534 1.114270 3.502856 4.030795 3.808933 3.311080 4.521236 4.790652 2.431655 3.179959 5.740688 6.428410 4.916228 4.729528 2.569933 6.493378 5.673065 1.783823 0.000000 4.034304 1.031340 2.087849 2.664187 2.854857 4.123439 4.252153 2.753921 4.563542 2.090372 3.614143 4.879132 5.154113 2.969294 2.464215 2.932406 3.233387 2.676996 4.674187 4.779763 4.975912 4.783141 2.513641 5.662225 4.519213 2.981690 2.502640 0.000000 3.339174 2.786417 3.828961 4.511607 5.133101 5.816453 6.305835 2.193471 6.740842 2.658863 1.102651 2.239424 3.383789 3.663749 4.976150 4.010141 5.143427 5.565742 5.749741 6.476774 7.220307 6.252651 2.803834 7.674362 7.137727 2.648556 3.735794 3.381466 0.000000 2.971651 3.866785 5.202758 5.868074 6.349239 7.305138 7.693813 2.195171 8.155032 3.481316 1.105596 2.191845 2.821733 5.257457 6.074203 5.397654 6.271314 6.558369 7.385345 7.906786 8.518105 7.774272 2.384130 9.159346 8.389188 3.794995 4.320521 4.091454 1.790476 0.000000 3.367924 5.197853 6.236761 7.173745 7.283043 8.383135 8.469123 3.404800 9.178805 4.368915 2.225717 1.103539 2.214414 5.876352 7.672707 6.732185 6.944628 7.782136 8.167165 9.128486 9.265004 8.247384 4.179012 10.065214 9.648817 4.068666 5.126134 5.783865 2.771531 2.457006 0.000000 2.850303 4.205507 4.997793 6.147077 5.880697 7.209482 6.974286 2.854195 7.838830 3.217557 2.199652 1.105321 2.188524 4.504015 6.762516 5.900870 5.434233 6.516894 6.932547 8.080014 7.719851 6.665418 3.911776 8.673849 8.392888 2.587982 3.917920 4.985186 2.484146 3.091651 1.790498 0.000000 2.128874 5.445222 6.726151 7.828076 7.428978 9.178023 8.834604 2.997071 9.696837 4.314474 2.847972 2.198742 1.110365 6.687497 8.055638 7.630565 6.930202 7.660694 9.206774 9.977229 9.436216 8.838363 3.430230 10.686607 9.955201 4.443358 4.627517 5.725028 3.917815 2.833578 2.456613 3.092419 0.000000 2.095123 5.411737 6.424891 7.743789 6.916599 8.908880 8.191981 3.275484 9.261380 4.041111 3.376170 2.232914 1.103588 6.202435 8.126823 7.693792 6.219986 7.321208 8.813998 9.834100 8.705733 8.045629 4.077715 10.165213 9.644485 3.818690 4.181652 5.909158 4.248265 3.896729 2.783311 2.459300 1.804216 0.000000 C11H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:9,6,7,12,4,5,11,13,10,3,8,2,1/E:(2,3)(5,6)/rA:34ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1;s6s7;s2s8;s8;s11;s1s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s2;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1531471 0.2885109 0.2727634 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35847 LenC2= 6639 LenP2D= 22060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.85D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.683725176529 -560.764044955474 -0.080319778945 -560.963187103135 -0.199142147661 -560.962572430780 0.000614672355 -560.967016527074 -0.004444096294 -560.967222042389 -0.000205515315 -560.967236311027 -0.000014268638 -560.967363789014 -0.000127477987 -560.967363877319 -0.000000088305 -560.967364121300 -0.000000243981 -560.967364155162 -0.000000033862 -560.967364158718 -0.000000003556 -560.967364158790 -0.000000000072 -560.967364158808 -0.000000000018 -560.967364158820 -0.000000000013 -560.967364159 15 5.579805190465e+02 -2.964736022030e+03 1.015947034666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283529. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.10D+02 1.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 1.11D+01 4.56D-01. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 2.71D-02 1.69D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 5.85D-06 1.81D-04. 43 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 2.18D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 5.99D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.228 -1.565 113.724 1.868 -1.467 106.007 199.922 -3.625 183.588 3.942 -0.952 186.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1509.600S Tue Mar 6 20:43:17 2018 -18.74376 -13.97202 -9.93613 -9.93136 -9.91793 -9.90742 -9.89576 -9.88986 -9.88670 -9.88659 -9.88555 -9.88358 -9.88220 -0.91558 -0.81591 -0.73683 -0.70213 -0.67904 -0.66128 -0.64175 -0.58380 -0.54032 -0.53185 -0.52585 -0.50757 -0.49024 -0.43466 -0.43291 -0.41907 -0.41052 -0.39343 -0.38316 -0.37356 -0.37280 -0.36245 -0.34515 -0.34302 -0.32689 -0.32484 -0.31998 -0.30342 -0.29386 -0.29292 -0.28881 -0.28023 -0.27135 -0.26335 -0.25541 -0.25381 -0.18752 -0.16064 0.06298 0.07787 0.09005 0.09514 0.09865 0.10562 0.11191 0.11540 0.11668 0.11898 0.12769 0.12999 0.14187 0.14647 0.15393 0.16287 0.16327 0.17423 0.18391 0.18785 0.19109 0.19750 0.20016 0.20361 0.20947 0.21164 0.21924 0.22332 0.22475 0.23213 0.23707 0.23953 0.24729 0.26168 0.26894 0.28143 0.29487 0.29755 0.29872 0.31039 0.32009 0.32254 0.34005 0.34791 0.35248 0.36052 0.36649 0.37775 0.38144 0.39491 0.39787 0.41698 0.42415 0.43876 0.44421 0.45405 0.46731 0.47306 0.47626 0.48659 0.49469 0.52030 0.52164 0.54140 0.55863 0.60961 0.66110 0.70130 0.73159 0.76512 0.79963 0.81012 0.85241 0.87055 0.88867 0.89799 0.92366 0.93968 0.96224 0.96334 0.97872 0.98183 0.99156 1.02079 1.02799 1.04275 1.06677 1.07866 1.09605 1.10423 1.11627 1.12252 1.14360 1.15546 1.17086 1.18915 1.19447 1.19737 1.23018 1.23362 1.26479 1.30937 1.35850 1.39020 1.42722 1.45599 1.64849 1.77589 22.45575 22.48396 22.54474 22.59558 22.60763 22.61118 22.65144 22.66832 22.67292 22.67906 22.69358 31.55603 41.56179 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276169 -0.315855 -0.051851 -0.440977 -0.407128 -0.391224 -0.393640 -0.041195 -0.384793 -0.413211 -0.461347 -0.468318 -0.294503 0.199882 0.177311 0.219157 0.214459 0.178258 0.191764 0.197174 0.197543 0.189047 0.210791 0.198076 0.187598 0.205727 0.218708 0.232146 0.251560 0.213804 0.227647 0.219425 0.190906 0.219228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.276169 -0.083709 0.148031 -0.044509 -0.014411 -0.002285 -0.007050 0.169596 0.000880 0.011224 0.004016 -0.021246 0.115632 0.00000 -2.82832904e-01 4.31309338e-01 2.51973589e-01 1.54227922e+02 -1.56506852e+00 1.13724487e+02 1.86762814e+00 -1.46728956e+00 1.06006540e+02 -19.5878 -0.0009 -0.0008 -0.0006 5.5128 19.5906 29.1635 37.2520 63.0804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2324 36.5621 62.8577 88.6333 118.3206 179.0408 204.1381 223.7834 231.6843 264.0409 324.5960 388.3284 406.8937 435.7832 460.9988 474.2881 556.4274 582.7657 654.8873 683.9859 777.9827 791.7045 823.1354 838.0908 844.8668 862.6409 877.4861 889.7662 894.0897 914.5250 917.6602 958.0368 984.2673 997.8747 1026.9218 1043.7772 1045.6115 1052.6517 1072.7100 1082.9565 1108.6251 1113.0332 1135.2151 1140.9401 1161.7600 1172.5020 1189.6880 1204.4005 1225.8134 1246.6468 1251.5027 1255.5321 1264.4914 1294.5083 1303.8724 1306.0993 1309.7634 1328.0323 1331.4544 1335.1618 1338.5124 1339.6361 1345.2441 1356.5222 1371.8419 1452.2431 1459.6701 1463.2810 1463.6757 1464.0543 1470.9232 1472.1196 1478.4887 1482.1304 1487.6063 2912.2741 2945.6718 2951.8199 2959.3694 2963.2776 2964.2962 2965.2107 2967.5644 2976.9398 3009.7689 3012.4371 3016.9812 3025.0161 3026.2643 3030.2755 3037.1153 3045.4348 3060.6304 3077.7365 3091.6520 3410.4506 3.2013 3.3213 2.8363 4.0464 2.8152 3.0501 2.0396 1.9499 2.2214 3.9597 1.7540 2.2941 2.7184 2.7548 1.9183 2.9686 2.1352 1.9681 1.4892 4.2153 1.7005 1.8330 2.1120 2.6307 2.1607 2.4907 1.6842 1.6210 1.6296 2.5486 1.8696 2.1369 1.6188 2.1645 3.9039 1.7578 2.3047 1.1456 1.3527 1.5274 1.8103 2.4892 1.3126 3.2818 1.8496 1.8441 1.5606 1.3726 1.3809 1.2875 1.2631 1.2909 1.3186 1.3374 1.2991 1.2972 1.2492 1.3782 1.3184 1.3774 1.4595 1.4046 1.4109 1.4537 1.4839 1.2059 1.0920 1.0901 1.0906 1.0883 1.0862 1.0833 1.0953 1.0879 1.0968 1.0672 1.0761 1.0656 1.0673 1.0701 1.0626 1.0626 1.0631 1.0838 1.0666 1.0726 1.0811 1.0966 1.0963 1.0999 1.0998 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