Gaussian 09 GINC-KIMIK2023 CBGUSER 000229624 EM64L-G09RevD.01 5-Jan-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 292.2008999999998 0 1 AuxInfo=1/0/N:11,16,7,18,13,21,14,15,19,20,12,10,9,8,17,22,5,6,23,1,2,3,4/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1,23.1/rA:43O1OOO1CCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s17s18;s2s19s20;s3s4s17;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12846.inp" -scrdir="/scratch/" chk=000229624.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 000229624 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 16 16 16 16 12 12 12 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 22 42 23 43 23 6 7 8 24 9 10 25 11 26 27 12 13 14 15 16 28 29 30 17 31 18 32 19 33 20 34 35 36 37 21 23 21 38 22 39 22 40 41 1.2095 1.3744 0.9883 1.3835 0.9946 1.2104 1.5542 1.5442 1.514 1.1232 1.5107 1.5363 1.1188 1.5258 1.1066 1.1097 1.4018 1.4045 1.4015 1.4088 1.4996 1.0966 1.0971 1.0962 1.4013 1.0926 1.3983 1.0911 1.3975 1.0906 1.3898 1.0945 1.1012 1.0973 1.0991 1.4042 1.4774 1.3958 1.0899 1.4009 1.0849 1.4067 1.0881 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 22 23 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 26 5 5 12 6 6 14 1 1 6 7 7 7 28 28 29 8 8 17 8 8 18 9 9 19 9 9 20 10 10 10 35 35 36 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 2 2 19 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 43 7 8 24 8 24 24 9 10 25 10 25 25 11 26 27 26 27 27 12 13 13 14 15 15 6 16 16 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 21 23 23 21 38 38 22 39 39 22 40 40 18 41 41 19 20 20 4 17 17 112.1621 111.9125 110.8647 110.0497 107.3842 111.2648 107.6171 109.5447 111.3701 110.7254 108.165 108.0907 109.5257 108.9327 111.8801 110.5344 109.1745 109.7919 109.106 106.1795 120.9986 119.7803 119.2208 119.8405 120.417 119.7356 122.2201 122.4078 115.3656 111.6631 111.7406 111.1097 107.4053 107.285 107.3993 119.9774 120.6676 119.3548 120.6194 119.8643 119.5158 120.6837 120.1901 119.1238 120.7189 119.5506 119.7296 111.1618 111.9854 111.6805 107.092 107.2504 107.4085 120.6253 121.2212 118.1534 120.2635 119.8661 119.8702 118.3099 120.4787 121.2102 118.331 121.9387 119.7303 119.2931 119.832 120.8749 122.6513 115.1286 122.2201 118.6022 111.7326 129.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 43 43 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 7 7 24 24 5 5 10 10 25 25 5 5 9 9 25 25 5 5 5 26 26 26 27 27 27 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 1 1 1 6 6 6 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 12 12 23 23 12 12 21 21 13 13 38 38 14 14 39 39 15 15 40 40 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 23 23 6 6 6 6 6 6 6 6 6 7 7 7 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 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 19 20 4 17 9 10 25 9 10 25 9 10 25 11 26 27 11 26 27 11 26 27 12 13 12 13 12 13 14 15 14 15 14 15 1 16 1 16 1 16 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 35 36 37 35 36 37 21 23 21 23 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 3 4 3 4 17 41 17 41 2 20 2 20 2 19 2 19 -0.6457 179.4194 0.7244 -179.5265 -176.4348 63.262 -56.0293 -52.9116 -173.2147 67.494 66.2601 -54.043 -173.3343 -175.6216 61.6899 -54.7515 61.556 -61.1325 -177.5739 -58.4592 178.8523 62.4109 -65.2413 114.5452 58.0483 -122.1653 176.9153 -3.2982 109.1401 -69.8951 -129.0162 51.9486 -10.4612 170.5037 35.0885 -145.8205 -87.1516 91.9394 153.9162 -26.9928 60.0097 -60.3151 179.7487 -176.8803 62.7949 -57.1414 -60.9001 178.7751 58.8389 179.7031 -0.4646 -0.0846 179.7477 -179.9091 -0.1952 -0.1189 179.5951 -179.3445 0.0933 -0.3027 179.1351 179.3444 -0.9978 0.3082 179.966 5.5089 -114.2375 125.251 -173.5801 66.6735 -53.8381 0.2405 -179.7594 -179.594 0.4061 0.1687 179.9818 -179.5462 0.2668 0.2072 179.8081 -179.2365 0.3644 -0.2166 179.8048 -179.8738 0.1476 -0.1908 179.8314 179.8091 -0.1687 3.4791 -176.8071 -176.5208 3.193 -0.0135 179.964 -179.8266 0.151 179.9511 -0.1186 0.3532 -179.7164 -179.941 0.1237 0.0381 -179.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14170 LenP2D= 44997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.37D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00236 0.00283 0.00424 0.00569 0.00604 0.00655 0.01043 0.01447 0.01474 0.01755 0.01910 0.02019 0.02028 0.02037 0.02042 0.02053 0.02071 0.02073 0.02077 0.02089 0.02091 0.02100 0.02103 0.02110 0.02111 0.02129 0.02144 0.02781 0.03482 0.03823 0.04386 0.04804 0.04849 0.05275 0.05446 0.05510 0.05593 0.05862 0.06667 0.07049 0.07390 0.08446 0.12262 0.14608 0.15978 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16022 0.16078 0.16486 0.16627 0.16922 0.17688 0.18154 0.21377 0.21906 0.22005 0.22055 0.22947 0.23333 0.23531 0.23884 0.24189 0.24896 0.24998 0.25009 0.25026 0.25174 0.25507 0.26510 0.27355 0.28629 0.28773 0.29861 0.31019 0.31138 0.31630 0.32411 0.32682 0.32982 0.33166 0.33587 0.33756 0.33946 0.34017 0.34041 0.34100 0.34303 0.34507 0.34592 0.34669 0.34733 0.34836 0.35056 0.35375 0.35733 0.41219 0.41497 0.41651 0.41735 0.44591 0.44724 0.44997 0.45259 0.45439 0.45909 0.46102 0.47860 0.48276 0.49318 0.50152 0.50740 0.78045 1.00268 RFO step: Lambda=-2.59146155D-06. 1 2 3 0.00193651 0.00000225 0.00000000 0.00000230 0.00000128 0.00000128 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A71 A72 A73 A74 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 2.38165 2.65625 1.86939 2.66094 1.87921 2.37208 2.96560 2.94155 2.88966 2.09322 2.90533 2.91966 2.09465 2.91691 2.09610 2.08983 2.67503 2.67971 2.67458 2.68570 2.87201 2.09020 2.08726 2.08843 2.67782 2.06851 2.67350 2.07212 2.66842 2.07193 2.66014 2.07154 2.08094 2.09381 2.08901 2.68250 2.80752 2.66032 2.06959 2.67410 2.07423 2.67308 2.06707 2.06890 1.93695 1.89148 1.93800 1.92758 1.86331 1.95777 1.87420 1.89932 1.97107 1.95226 1.89509 1.87206 1.88322 1.88731 1.97523 1.91342 1.89563 1.91112 1.90012 1.86498 2.11127 2.10894 2.06294 2.10740 2.10874 2.06691 2.11991 2.12831 2.03442 1.93366 1.94589 1.93607 1.88280 1.87965 1.88327 2.10923 2.10913 2.06480 2.11691 2.07790 2.08837 2.11484 2.08786 2.08034 2.11360 2.08621 2.08329 1.92964 1.91332 1.93364 1.90016 1.91801 1.86777 2.09863 2.12605 2.05851 2.09667 2.09188 2.09464 2.08456 2.09567 2.10294 2.08713 2.12056 2.07548 2.08200 2.07700 2.12418 2.14588 2.03799 2.09931 2.11281 1.96868 2.20169 -0.00579 3.13804 0.00831 -3.13213 -3.11207 1.05713 -1.02421 -0.92880 -3.04279 1.15906 1.13339 -0.98060 -3.06193 -3.04225 1.10187 -0.93005 1.07473 -1.06433 -3.09626 -1.01122 3.13291 1.10098 -1.20632 1.92461 0.96567 -2.18658 3.03686 -0.11540 1.92877 -1.19567 -2.19553 0.96322 -0.16592 2.99283 0.59172 -2.58464 -1.57865 1.52818 2.67763 -0.49873 1.02943 -1.06771 3.11611 -3.11342 1.07262 -1.02674 -1.08024 3.10581 1.00645 3.13005 -0.02083 -0.00116 3.13115 -3.13155 0.00528 -0.00033 3.13650 -3.11737 0.00595 0.00748 3.13080 3.11813 -0.03800 -0.00670 3.12036 0.17800 -1.91698 2.30874 -2.92864 1.25957 -0.79790 0.00190 -3.14049 -3.13064 0.01015 0.00108 3.14136 -3.13572 0.00456 -0.00320 3.13196 -3.12660 0.00856 0.00166 3.13843 -3.12542 0.01134 -0.00113 3.13998 3.14123 -0.00084 0.00467 -3.13570 -3.13771 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0.00127 0.00046 0.00044 0.00055 0.00039 0.00038 0.00049 0.00023 0.00022 0.00033 -0.00278 -0.00257 -0.00296 -0.00274 -0.00254 -0.00233 -0.00136 -0.00181 -0.00124 -0.00169 -0.00188 -0.00233 -0.00059 0.00112 -0.00091 0.00080 -0.00060 0.00111 0.00051 0.00053 0.00048 0.00031 0.00033 0.00028 0.00053 0.00055 0.00050 -0.00002 0.00002 -0.00023 -0.00019 0.00008 0.00029 0.00028 0.00050 0.00021 -0.00006 0.00065 0.00037 -0.00007 -0.00001 -0.00052 -0.00045 0.00789 0.00868 0.00889 0.00617 0.00696 0.00717 0.00000 -0.00023 -0.00004 -0.00027 -0.00011 0.00002 -0.00033 -0.00019 -0.00035 -0.00039 -0.00008 -0.00012 0.00009 0.00008 0.00002 0.00001 0.00018 -0.00023 0.00039 -0.00001 0.00144 0.00138 0.00122 0.00116 -0.00012 0.00030 -0.00025 0.00016 0.00008 -0.00010 0.00012 -0.00005 0.00006 0.00023 0.00007 0.00024 0.00089 0.00046 0.00012 0.00056 0.00031 0.00058 0.00043 -0.00008 -0.00003 -0.00018 -0.00039 0.00078 -0.00013 0.00014 0.00012 -0.00021 0.00009 0.00008 0.00013 0.00015 0.00059 0.00019 0.00016 0.00014 -0.00007 0.00014 0.00007 0.00014 -0.00018 0.00011 -0.00013 0.00006 -0.00017 0.00023 -0.00001 0.00014 0.00039 0.00011 0.00003 0.00013 0.00037 0.00001 0.00023 0.00001 -0.00077 -0.00051 -0.00031 0.00043 -0.00050 -0.00002 0.00050 -0.00011 0.00051 0.00006 0.00044 -0.00043 -0.00003 -0.00060 0.00014 -0.00057 -0.00010 0.00005 0.00010 0.00040 -0.00008 0.00025 -0.00016 0.00028 -0.00006 -0.00022 -0.00001 0.00022 -0.00019 -0.00020 -0.00004 -0.00034 0.00010 0.00023 0.00029 0.00013 0.00007 -0.00020 0.00010 -0.00026 0.00016 0.00004 0.00011 -0.00015 0.00000 0.00023 -0.00022 0.00028 -0.00133 -0.00101 0.00057 0.00119 0.00032 0.00000 0.00017 -0.00017 -0.00002 0.00009 -0.00007 0.00032 -0.00028 -0.00004 0.00036 -0.00008 -0.00028 -0.00006 -0.00004 0.00010 0.00013 0.00037 -0.00050 -0.00018 0.00042 -0.00024 -0.00013 0.00006 0.00190 -0.00095 -0.00007 0.00008 0.00050 -0.00002 0.00013 0.00056 -0.00021 -0.00006 0.00036 0.00123 0.00148 0.00137 0.00092 0.00117 0.00106 0.00075 0.00100 0.00089 -0.00172 -0.00143 -0.00183 -0.00154 -0.00130 -0.00100 -0.00099 -0.00123 -0.00089 -0.00113 -0.00183 -0.00208 -0.00079 0.00008 -0.00117 -0.00029 -0.00060 0.00027 0.00053 0.00057 0.00047 -0.00006 -0.00002 -0.00013 0.00051 0.00054 0.00044 0.00018 0.00038 -0.00010 0.00009 -0.00011 0.00003 0.00018 0.00031 0.00038 0.00015 0.00063 0.00039 -0.00029 -0.00041 -0.00054 -0.00065 0.00459 0.00455 0.00560 0.00371 0.00368 0.00472 -0.00006 -0.00035 -0.00025 -0.00054 -0.00009 0.00000 -0.00023 -0.00014 -0.00027 -0.00039 -0.00004 -0.00016 0.00010 0.00006 0.00020 0.00016 0.00014 -0.00031 0.00043 -0.00003 0.00293 -0.00010 0.00265 -0.00038 -0.00007 0.00039 -0.00016 0.00031 0.00001 -0.00019 0.00013 -0.00006 0.00009 0.00027 0.00013 0.00031 2.38254 2.65671 1.86951 2.66150 1.87952 2.37266 2.96603 2.94147 2.88964 2.09303 2.90494 2.92044 2.09453 2.91705 2.09622 2.08962 2.67513 2.67979 2.67471 2.68585 2.87261 2.09039 2.08741 2.08857 2.67775 2.06865 2.67357 2.07226 2.66825 2.07204 2.66001 2.07160 2.08077 2.09405 2.08901 2.68264 2.80790 2.66043 2.06962 2.67424 2.07459 2.67309 2.06730 2.06892 1.93619 1.89097 1.93769 1.92801 1.86281 1.95775 1.87470 1.89921 1.97158 1.95232 1.89553 1.87163 1.88319 1.88671 1.97537 1.91286 1.89553 1.91117 1.90021 1.86538 2.11118 2.10918 2.06277 2.10769 2.10868 2.06670 2.11990 2.12853 2.03424 1.93346 1.94584 1.93572 1.88291 1.87988 1.88356 2.10936 2.10920 2.06459 2.11701 2.07764 2.08853 2.11488 2.08798 2.08019 2.11359 2.08643 2.08307 1.92993 1.91199 1.93263 1.90073 1.91920 1.86809 2.09863 2.12622 2.05834 2.09665 2.09197 2.09456 2.08487 2.09539 2.10290 2.08749 2.12049 2.07520 2.08195 2.07696 2.12428 2.14601 2.03836 2.09881 2.11263 1.96910 2.20145 -0.00592 3.13810 0.01021 -3.13308 -3.11215 1.05720 -1.02370 -0.92882 -3.04266 1.15962 1.13318 -0.98066 -3.06157 -3.04103 1.10335 -0.92869 1.07565 -1.06316 -3.09520 -1.01046 3.13391 1.10188 -1.20804 1.92318 0.96385 -2.18812 3.03556 -0.11640 1.92778 -1.19691 -2.19642 0.96208 -0.16775 2.99075 0.59093 -2.58456 -1.57982 1.52788 2.67703 -0.49846 1.02996 -1.06714 3.11657 -3.11348 1.07260 -1.02687 -1.07973 3.10635 1.00688 3.13023 -0.02045 -0.00126 3.13125 -3.13166 0.00531 -0.00015 3.13681 -3.11698 0.00610 0.00810 3.13119 3.11783 -0.03840 -0.00724 3.11971 0.18258 -1.91242 2.31434 -2.92493 1.26325 -0.79318 0.00185 -3.14084 -3.13089 0.00961 0.00099 3.14135 -3.13594 0.00442 -0.00347 3.13156 -3.12664 0.00840 0.00176 3.13848 -3.12522 0.01151 -0.00099 3.13967 -3.14153 -0.00087 0.00760 -3.13579 -3.13506 0.00473 -0.00041 -3.14105 -3.14077 0.00178 -3.14130 -0.00221 0.00688 -3.13722 -3.14090 0.00305 0.00544 -3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000082 0.006991 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709212e-06 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 22 42 23 43 23 6 7 8 24 9 10 25 11 26 27 12 13 14 15 16 28 29 30 17 31 18 32 19 33 20 34 35 36 37 21 23 21 38 22 39 22 40 41 1.2603 1.4056 0.9892 1.4081 0.9944 1.2553 1.5693 1.5566 1.5291 1.1077 1.5374 1.545 1.1084 1.5436 1.1092 1.1059 1.4156 1.418 1.4153 1.4212 1.5198 1.1061 1.1045 1.1051 1.417 1.0946 1.4148 1.0965 1.4121 1.0964 1.4077 1.0962 1.1012 1.108 1.1055 1.4195 1.4857 1.4078 1.0952 1.4151 1.0976 1.4145 1.0938 1.0948 -DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A71 A72 A73 A74 22 23 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 26 5 5 12 6 6 14 1 1 6 7 7 7 28 28 29 8 8 17 8 8 18 9 9 19 9 9 20 10 10 10 35 35 36 12 12 21 13 13 21 14 14 22 15 15 22 17 17 18 2 2 19 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 43 7 8 24 8 24 24 9 10 25 10 25 25 11 26 27 26 27 27 12 13 13 14 15 15 6 16 16 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 21 23 23 21 38 38 22 39 39 22 40 40 18 41 41 19 20 20 4 17 17 110.9793 108.3741 111.0393 110.4425 106.7599 112.1718 107.3835 108.823 112.934 111.8565 108.5805 107.2612 107.9007 108.1351 113.1725 109.6311 108.6118 109.499 108.8687 106.8554 120.9666 120.8331 118.1975 120.7453 120.8222 118.4254 121.4617 121.9433 116.5639 110.7906 111.491 110.9285 107.8767 107.6961 107.9034 120.8498 120.844 118.3041 121.2898 119.0548 119.6548 121.1714 119.6256 119.1948 121.1003 119.5309 119.3637 110.5604 109.6254 110.7895 108.8713 109.8936 107.0153 120.2425 121.8135 117.944 120.1303 119.856 120.0137 119.4363 120.073 120.4896 119.5837 121.4994 118.9163 119.29 119.0033 121.7066 122.9499 116.7685 120.2815 121.0551 112.7971 126.1478 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 42 42 43 43 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 7 7 24 24 5 5 10 10 25 25 5 5 9 9 25 25 5 5 5 26 26 26 27 27 27 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 1 1 1 6 6 6 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 12 12 23 23 12 12 21 21 13 13 38 38 14 14 39 39 15 15 40 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 22 22 23 23 6 6 6 6 6 6 6 6 6 7 7 7 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 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 19 20 4 17 9 10 25 9 10 25 9 10 25 11 26 27 11 26 27 11 26 27 12 13 12 13 12 13 14 15 14 15 14 15 1 16 1 16 1 16 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 35 36 37 35 36 37 21 23 21 23 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 3 4 3 4 17 41 17 41 2 20 2 20 2 19 2 -0.332 179.7963 0.476 -179.4577 -178.3086 60.5689 -58.6827 -53.2166 -174.3391 66.4094 64.9383 -56.1841 -175.4357 -174.3084 63.1327 -53.2882 61.5773 -60.9816 -177.4025 -57.9384 179.5027 63.0818 -69.1168 110.2723 55.3291 -125.2818 173.9991 -6.6119 110.5105 -68.5069 -125.7944 55.1882 -9.5063 171.4763 33.903 -148.0891 -90.4498 87.5581 153.4171 -28.5751 58.9817 -61.1755 178.5399 -178.3859 61.4568 -58.8277 -61.8931 177.9497 57.6651 179.3386 -1.1934 -0.0662 179.4018 -179.4245 0.3024 -0.0189 179.708 -178.6121 0.3409 0.4284 179.3814 178.6556 -2.177 -0.3841 178.7832 10.1986 -109.8347 132.2809 -167.7989 72.1679 -45.7166 0.109 -179.9369 -179.3723 0.5818 0.0619 179.9866 -179.6634 0.2613 -0.1835 179.448 -179.141 0.4906 0.0952 179.8185 -179.0735 0.6498 -0.0648 179.9077 -180.0206 -0.0481 0.2674 -179.6622 -179.7774 0.293 -0.0194 -179.9911 -179.944 0.0843 -179.9836 -0.1162 0.3865 -179.7461 -179.9653 0.1593 0.3042 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 0 0 292.2008999999998 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5.019964 7.536297 6.801600 5.669163 7.692329 6.544937 2.589288 4.797576 3.105423 2.531079 0.000000 5.178295 8.990559 5.112213 5.986569 2.871113 4.342969 2.202672 2.795944 5.384754 5.135876 1.104528 3.173279 3.387007 6.177951 5.958020 6.334254 3.998082 4.171208 7.315243 7.126136 4.439505 7.730478 4.992069 3.176611 4.548091 2.549080 3.101274 1.787026 0.000000 4.958960 10.047842 6.132241 7.413566 3.545917 4.766733 2.196045 4.110274 6.095762 5.071269 1.105149 4.472405 4.922608 7.040529 6.672461 6.092238 5.507998 5.880476 8.302656 7.987105 6.140978 8.716597 6.344733 3.791074 4.927975 2.524073 2.505305 1.785474 1.786571 0.000000 5.295217 7.433637 2.391145 3.990347 2.788519 3.149077 2.936780 2.188800 3.931314 4.469831 3.729700 1.094606 3.435058 3.989513 5.139102 5.144076 2.162657 3.916113 5.202823 6.132264 3.438613 6.155612 2.735615 3.845210 2.579562 2.295872 3.845474 4.587849 3.402614 4.331607 0.000000 4.785204 5.825023 6.104412 6.198796 2.757200 3.762473 3.952789 2.173354 3.618626 4.804443 4.020435 3.424660 1.096519 4.370988 3.490876 6.216624 3.908956 2.176920 4.919333 4.149715 3.436204 4.816673 5.394158 2.352704 4.494602 4.633321 4.659036 3.768720 3.747196 5.118502 4.344860 0.000000 5.004733 4.641439 4.624639 5.669343 3.799866 2.767906 4.869290 3.613637 2.177032 3.918564 6.144601 3.461824 4.357058 1.096418 3.433649 4.142951 4.105202 4.889493 2.169435 3.918671 4.784668 3.431567 4.721743 4.504759 2.354893 4.659135 5.307109 6.615658 6.127384 6.954870 3.430400 4.907194 0.000000 2.618317 4.567421 7.679827 8.451828 3.172091 2.773916 4.455775 3.934561 2.181126 2.813232 5.341477 5.125488 4.001937 3.431808 1.096210 3.990733 6.119740 5.213185 3.919159 2.167161 6.161336 3.429943 7.439820 2.582307 3.823577 5.196053 4.426811 5.032948 5.741382 6.283363 5.528674 3.455028 4.342587 0.000000 2.580389 7.395122 8.259611 9.965810 4.718083 3.536215 4.907106 6.030797 4.133073 2.167470 6.287325 6.585055 6.999307 4.949152 4.514536 1.101189 7.912490 8.261871 5.928350 5.564359 8.671150 6.191831 8.759392 4.870419 3.729371 5.112341 4.183507 6.425034 7.083936 6.671055 6.198731 6.927112 5.140384 4.343033 0.000000 3.088297 7.747909 6.770036 8.673282 4.088717 2.964251 4.001469 5.251796 3.969428 2.160701 5.481061 5.474734 6.460726 4.574377 4.851054 1.107999 6.799734 7.619161 5.804642 6.022777 7.772540 6.429475 7.450964 4.626357 2.659264 3.850294 3.448810 5.915317 6.174622 5.772415 4.865746 6.655666 4.402379 4.882965 1.797096 0.000000 3.217168 6.214881 7.050192 8.677049 4.294082 2.785594 4.817870 5.270033 3.049483 2.173588 6.333079 5.602479 6.261701 3.453503 3.807756 1.105459 6.796109 7.351835 4.441040 4.720389 7.592105 4.987652 7.530207 4.704877 2.680146 4.812283 4.466242 6.637651 6.895823 6.873630 5.217065 6.385580 3.507928 4.086903 1.806406 1.779480 0.000000 7.159902 6.334112 5.831370 4.979520 4.740787 5.634023 5.788435 3.455921 5.261624 6.954061 5.664917 3.917085 2.177983 5.401995 5.328367 8.216770 3.435553 1.095178 5.602270 5.530883 2.173401 5.660871 4.661517 4.708044 6.038643 6.143025 6.715968 5.640876 4.949131 6.667982 5.011287 2.502494 5.727326 5.630812 9.059573 8.552385 8.187717 0.000000 6.584934 2.746490 6.390916 6.697896 5.679228 4.746449 7.020768 5.276939 3.454048 5.712799 8.156327 5.320789 5.412288 2.179928 3.920665 5.939318 5.505726 5.598287 1.097633 3.450827 5.646395 2.187098 6.106521 6.056306 4.701604 6.994866 7.457084 8.431191 8.046003 9.091093 5.618013 5.755829 2.496931 5.016787 6.722953 6.475671 5.105023 6.065448 0.000000 5.032516 2.593646 8.858062 9.168598 5.286407 4.759913 6.750298 5.502154 3.461623 5.034858 7.577084 6.527606 5.124563 3.915995 2.187950 5.852061 7.131926 5.872646 3.436516 1.093848 6.843643 2.166501 8.384793 4.806999 5.594183 7.373550 6.871398 7.262432 7.760417 8.597411 7.101054 4.573455 5.012293 2.516861 6.154565 6.829409 5.535468 5.959709 4.343342 0.000000 8.252242 7.342304 4.055428 2.569898 5.481567 6.198183 6.243924 3.952467 6.013992 7.711393 6.246497 3.443404 3.449380 5.707580 6.608825 8.707334 2.172719 2.191016 6.030753 6.895273 1.094817 6.620681 2.670245 5.933805 6.145762 6.144781 7.306981 6.647953 5.345150 7.068118 4.326930 4.355195 5.559654 7.142771 9.711919 8.785234 8.562701 2.531057 6.144010 7.595897 0.000000 7.536162 0.989240 8.517580 8.469638 7.039259 6.239444 8.536456 6.697443 4.720221 6.973627 9.533815 7.088647 6.407366 3.942877 4.421564 7.342541 7.206935 6.539180 2.543197 3.244429 6.944272 1.987479 8.001673 7.067274 6.533134 8.756307 8.899646 9.561163 9.449478 10.557573 7.593997 6.405026 4.662893 5.376062 7.899326 8.115324 6.560614 6.641033 2.389091 3.566205 7.345213 0.000000 8.583264 9.334350 0.994435 2.372780 6.124137 6.322472 6.136352 5.185240 6.776779 7.631411 6.598374 3.769750 5.977519 6.244013 8.039926 7.969660 3.260176 5.679336 7.097966 8.728304 4.441692 8.305859 1.963279 7.140212 5.527608 5.283574 7.022697 7.555616 5.973388 6.931366 3.356323 7.057722 5.362755 8.639846 9.055737 7.506068 7.805964 6.605252 7.003127 9.744786 4.589791 9.165010 0.000000 0.2889534 0.1950068 0.1461647 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= 260 260 260 261 261 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14078 LenP2D= 44513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.80D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 259 260 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.10835290142 -1035.27475205653 -0.166399155103 -1035.43392239004 -0.159170333513 -1034.36785642752 1.066065962518 -1035.48004291396 -1.112186486441 -1035.58525527322 -0.105212359258 -1035.58804734353 -0.002792070305 -1035.58841644925 -0.000369105729 -1035.58844611951 -0.000029670260 -1035.58845642944 -0.000010309928 -1035.58872529248 -0.000268863034 -1035.58872582091 -0.000000528430 -1035.58872574940 0.000000071504 -1035.58872610980 -0.000000360396 -1035.58872613400 -0.000000024204 -1035.58872613491 -0.000000000910 -1035.58872613515 -0.000000000236 -1035.58872613520 -0.000000000049 -1035.58872613516 0.000000000037 -1035.58872614 19 1.031625286763e+03 -6.243918786656e+03 2.262874585335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.42715137e-02 2.22485370e-01 -1.07146146e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 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 -0.028092978 -0.034599477 0.062268551 -0.010303537 0.024121522 0.004341638 -0.011298474 -0.020181061 -0.021175191 0.048447911 0.051039775 0.015239018 -0.003666434 -0.004634204 0.004455043 0.008188422 -0.005523571 -0.003472000 -0.005481229 -0.005266788 -0.001932635 -0.007550789 -0.006496305 0.003496821 0.001210773 -0.003907191 -0.005618281 0.028533332 0.029127830 -0.054694536 0.005222734 -0.003750991 0.001670274 -0.002580195 -0.004860304 -0.004336533 -0.002819012 -0.000574205 0.004198020 0.002791034 0.000380651 -0.005556384 -0.001118005 -0.009436998 0.005131654 -0.014382087 -0.005421208 -0.011071694 0.006843310 0.004024969 -0.004373030 0.001533076 0.006728239 0.009006407 0.000477559 -0.001419965 0.000585985 -0.000084328 0.001528258 0.000526405 0.006353317 0.007801128 0.003413922 -0.002249047 -0.002167968 0.003139016 -0.032765423 -0.033271925 -0.007978301 0.004859985 0.001501280 -0.007988038 -0.004967436 0.000481754 0.005245007 0.000914389 0.001654816 -0.001153570 0.000913909 0.001297750 0.000603393 -0.004239172 -0.000333347 0.004668973 0.003473208 0.003474933 0.000425836 0.002688877 -0.005565959 -0.001207851 0.001039012 0.000341461 -0.000827125 -0.002622780 -0.001658093 0.001612309 0.002338020 -0.001667073 -0.002597782 -0.000618251 -0.000832038 0.000170443 -0.001007837 -0.001151546 0.002533572 0.006730772 -0.000600052 -0.002228808 0.001956715 0.005304902 -0.001469231 0.000191273 0.001985262 0.003222746 0.001640197 0.007133604 -0.004190204 -0.002289298 0.001865030 0.002156505 0.001647505 0.000923453 -0.001087342 -0.000062451 0.000256715 -0.000044340 0.000203434 0.002346939 0.004891335 0.062268551 0.012914436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.60297262498 -1035.60342152665 -0.000448901676 -1035.60342016104 0.000001365607 -1035.60342282197 -0.000002660923 -1035.60363368052 -0.000210858556 -1035.60363341853 0.000000261989 -1035.60363402925 -0.000000610718 -1035.60363471425 -0.000000684998 -1035.60363483863 -0.000000124378 -1035.60363483990 -0.000000001268 -1035.60363484003 -0.000000000134 -1035.60363484010 -0.000000000071 -1035.60363484009 0.000000000017 -1035.60363484 13 1.030493911724e+03 -6.182874872431e+03 2.233003056226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811806 -18.798390 -18.765932 -18.761649 -10.038846 -9.996513 -9.974655 -9.931632 -9.924629 -9.922925 -9.921347 -9.917625 -9.916782 -9.916773 -9.916553 -9.916252 -9.916217 -9.915172 -9.911122 -9.909447 -9.904155 -9.896391 -9.880527 -1.016223 -0.975950 -0.958176 -0.935127 -0.797998 -0.786575 -0.750111 -0.710915 -0.701352 -0.686485 -0.680820 -0.677754 -0.645234 -0.606657 -0.595930 -0.571125 -0.563558 -0.544127 -0.537305 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0.06379 0.52427 -0.10131 -0.34578 0.15443 0.02650 -0.02527 -0.04722 0.02305 -0.02401 -0.05572 0.02078 -0.05350 0.05800 -0.04708 0.05788 0.01266 0.04547 -0.01163 -0.01770 -0.06555 -0.08162 0.12233 0.07961 -0.00344 -0.02444 -0.02753 0.02698 -0.13457 0.49403 -0.08703 0.12855 0.06286 -0.26155 -0.13105 0.45008 -0.07954 1.03762 0.41999 0.17538 -1.02444 -0.28069 -0.32509 0.57656 -0.37501 0.30548 -0.00248 0.19658 0.13378 -0.41391 0.20039 -0.11104 -0.71995 0.13106 0.14997 -0.19057 0.12494 -0.13487 0.00953 0.51772 0.24530 -0.31732 0.71888 -0.08922 0.03320 -0.45396 0.06949 0.12794 -0.15462 -0.04199 -0.04500 0.04229 -0.12720 0.14029 -0.00745 -0.06658 0.14460 0.15897 -0.16819 0.00664 0.11747 0.02417 -0.12095 0.05022 0.27572 -0.23243 -0.01368 0.00272 -0.04140 0.05901 0.00842 0.00024 -0.00471 0.05028 0.04018 -0.00168 0.01937 0.01270 -0.01441 -0.01998 -0.00287 -0.01214 0.00111 -0.00709 0.01203 -0.01232 0.00017 -0.00422 0.00067 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85914 0.97478 0.87407 1.15289 1.05822 1.15693 0.37451 0.33514 0.29896 1.13231 0.85944 0.94879 0.89889 1.24981 0.99271 1.21133 0.48026 0.22848 0.42940 1.13236 0.85939 0.95204 0.89399 1.19227 1.21399 1.03906 0.42929 0.45765 0.27585 1.13254 0.85916 0.97556 0.85716 1.06676 1.05190 1.25523 0.29979 0.30458 0.44767 1.17432 0.81394 0.71860 0.67170 0.86273 0.86244 0.89704 0.07554 0.03002 0.15347 1.17430 0.81388 0.71895 0.69260 0.86656 0.86515 0.90456 0.10048 0.06205 0.15670 1.17429 0.81419 0.72174 0.64951 0.90158 0.86861 0.88569 0.12079 0.12802 0.13755 1.17440 0.81387 0.75460 0.41428 0.84604 0.84528 0.88828 -0.05899 -0.01692 -0.24050 1.17437 0.81392 0.74818 0.41526 0.84267 0.87612 0.86992 0.01942 -0.13259 -0.14888 1.17471 0.81377 0.79446 0.38030 0.79866 0.74557 0.87881 0.10221 0.11213 0.00721 1.17424 0.81434 0.72354 0.69559 0.90311 0.91613 0.88622 0.20255 0.21634 0.17659 1.17435 0.81383 0.74762 0.60467 0.84842 0.85270 0.91720 0.12964 0.18345 0.22731 1.17442 0.81398 0.75675 0.57206 0.85825 0.84411 0.89918 0.19002 0.14903 0.17575 1.17440 0.81401 0.75291 0.55750 0.83231 0.90289 0.87402 0.20294 0.08328 0.22189 1.17438 0.81399 0.75057 0.56575 0.82110 0.92916 0.86474 0.15329 0.13497 0.16821 1.17420 0.81425 0.72658 0.71915 0.92491 0.93201 0.88174 0.22431 0.22082 0.17894 1.17433 0.81393 0.75269 0.44620 0.85666 0.87850 0.88351 0.02775 -0.02662 -0.05399 1.17440 0.81411 0.75505 0.52595 0.84835 0.85331 0.90764 0.06406 0.13409 0.13446 1.17432 0.81413 0.74344 0.54118 0.84413 0.92245 0.86832 0.17285 0.17850 0.12646 1.17434 0.81410 0.74861 0.55219 0.85153 0.89865 0.87907 0.21743 0.03670 0.18495 1.17440 0.81399 0.75343 0.58896 0.86549 0.86018 0.87927 0.16958 0.18728 0.08511 1.17448 0.81404 0.77619 0.32701 0.83016 0.79462 0.89777 0.10339 -0.02285 0.02544 1.17465 0.81379 0.80528 0.26115 0.84121 0.77820 0.81821 0.15283 0.13302 0.14278 0.51354 0.24225 0.51445 0.26162 0.51549 0.29146 0.51469 0.25553 0.51029 0.27388 0.51066 0.25836 0.51110 0.27264 0.51301 0.21515 0.51551 0.24573 0.51600 0.25223 0.51320 0.21949 0.50550 0.23925 0.50244 0.25754 0.50444 0.24464 0.51525 0.25243 0.51326 0.26618 0.51114 0.23714 0.51056 0.21706 0.48469 0.16047 0.47269 0.14325 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 37 38 39 40 41 42 43 O O O O C C C C C C C C 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 -0.217174 -0.431417 -0.445877 -0.250349 -0.259799 -0.355241 -0.401970 0.579666 0.521612 0.192166 -0.708667 -0.499196 -0.433561 -0.416146 -0.376154 -0.796899 0.247051 -0.211427 -0.385783 -0.357555 -0.377691 0.279746 0.078876 0.244211 0.223931 0.193045 0.229781 0.215828 0.230989 0.216257 0.271841 0.238760 0.231767 0.267315 0.255246 0.240011 0.250915 0.232316 0.220566 0.251729 0.272385 0.354839 0.384059 0.00000 -1.15944614e-01 2.41394855e-01 -1.11745211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2947 0.6136 -2.8403 2.9207 -154.0868 -133.6305 -121.1830 -12.0394 3.4263 2.0602 -17.7867 2.6696 15.1171 -12.0394 3.4263 2.0602 -14.2406 92.6029 -13.7807 -14.3107 -26.5168 -37.1946 22.3901 11.6958 -37.6769 15.5982 -5894.5248 -3242.1882 -1205.9194 -225.0822 -52.1233 -310.2009 -76.2835 -94.4092 -17.7015 -1676.0747 -945.6917 -781.2097 28.6509 188.6760 48.1957 0 -1035.6036348 6.326E-9 1.42E-4 -13.2239894,1.9847929,11.2391965,-8.9510304,2.5473494,1.531742 C01 [X(C19H20O4)] -0.1159446 0.2413949 -1.1174521 @ -0.000162270 -0.000377332 0.000571126 -0.000157090 0.000133224 0.000136670 -0.000232030 -0.000131268 -0.000210591 0.000176809 0.000341738 -0.000047841 0.000187491 -0.000039032 0.000077607 0.000151503 0.000440731 0.000068485 -0.000091918 -0.000111006 -0.000028000 -0.000079903 -0.000097516 0.000073568 0.000112984 -0.000251602 -0.000121911 0.000062357 0.000227169 -0.000410163 0.000054975 -0.000020914 0.000024785 0.000073408 0.000069268 0.000112767 0.000098761 0.000079048 -0.000033327 -0.000081403 0.000160257 0.000023124 -0.000081923 0.000098942 0.000049810 -0.000430530 -0.000153669 -0.000385098 -0.000248547 -0.000060147 -0.000006931 -0.000030456 -0.000037518 0.000026005 0.000021821 -0.000326744 0.000085522 0.000216813 -0.000208119 -0.000181446 0.000009538 0.000092316 -0.000019649 -0.000021955 0.000040483 0.000029358 0.000090606 -0.000330494 0.000266771 -0.000021460 0.000073212 -0.000058239 -0.000099154 -0.000043296 -0.000012123 0.000026261 0.000080517 -0.000023499 0.000018284 0.000057176 0.000030465 -0.000051133 0.000012195 0.000042687 0.000024663 0.000056746 0.000004987 -0.000008409 -0.000036089 -0.000056580 -0.000000783 -0.000004221 -0.000067264 -0.000043216 -0.000036914 0.000013301 0.000008790 0.000020113 -0.000041919 -0.000042043 0.000001872 0.000025616 0.000062837 0.000024140 0.000050039 0.000136363 -0.000024367 0.000067246 0.000131573 0.000081996 0.000116400 0.000013882 0.000018127 -0.000008411 0.000048146 0.000090603 -0.000087115 -0.000059239 0.000029890 0.000063330 0.000013340 -0.000007106 -0.000000457 0.000062003 -0.000002413 -0.000074577 0.000140252 0.000070002 -0.000084531 292.2008999999998 AuxInfo=1/0/N:11,16,7,18,13,21,14,15,19,20,12,10,9,8,17,22,5,6,23,1,2,3,4/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1,23.1/rA:43O1OOO1CCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s17s18;s2s19s20;s3s4s17;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229624 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:11,16,7,18,13,21,14,15,19,20,12,10,9,8,17,22,5,6,23,1,2,3,4/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1,23.1/rA:43O1OOO1CCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s17s18;s2s19s20;s3s4s17;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9268.inp" -scrdir="/scratch/" chk=000229624-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 000229624 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 16 16 16 16 12 12 12 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 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 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| 0.000571 0.000154 0.082471 0.026348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.372011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.7742680612 270 632 270 83 83 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 43 43 43 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 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:11,16,7,18,13,21,14,15,19,20,12,10,9,8,17,22,5,6,23,1,2,3,4/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1,23.1/rA:43O1OOO1CCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s17s18;s2s19s20;s3s4s17;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851877 0.000000 7.649281 8.607802 0.000000 9.016814 8.644182 2.319923 0.000000 2.906131 6.530848 5.139657 6.261230 0.000000 2.451139 5.781471 5.390540 6.721587 1.569329 0.000000 3.276855 8.051224 5.215754 6.647038 1.556604 2.576779 0.000000 4.365727 6.313245 4.195296 4.906341 1.529144 2.545067 2.560832 0.000000 3.225899 4.244438 5.871439 6.822913 2.589758 1.537436 3.958004 2.988598 0.000000 1.260317 6.417554 6.731990 8.218397 2.579762 1.545016 3.070450 3.920889 2.482028 0.000000 4.366283 9.011817 5.716294 6.846080 2.587765 3.966630 1.543559 3.101532 5.175136 4.455661 0.000000 5.343123 6.889375 2.779869 3.709158 2.563134 3.199171 3.107137 1.415567 3.696840 4.653692 3.674451 0.000000 5.087512 5.971699 5.034981 5.123104 2.563572 3.570502 3.697701 1.418042 3.533438 4.857081 3.850641 2.431389 0.000000 4.550038 3.749954 5.441396 6.268758 3.612712 2.567424 4.911186 3.538885 1.415325 3.626461 6.139094 3.794158 4.037608 0.000000 3.247576 3.697021 7.114322 7.822127 3.250204 2.573451 4.683044 3.715980 1.421210 3.005174 5.696187 4.725685 3.811474 2.436794 0.000000 2.434139 6.900770 7.171796 8.878676 3.901372 2.607107 4.167405 5.111756 3.319705 1.519803 5.641178 5.557765 6.159902 4.060907 3.987188 0.000000 6.677398 7.136383 2.410635 2.446011 3.868901 4.489003 4.444747 2.463548 4.678304 5.994058 4.745073 1.417042 2.812451 4.476984 5.610929 6.868329 0.000000 6.474279 6.255187 4.850244 4.307392 3.870886 4.763313 4.877942 2.469062 4.552332 6.154557 4.883541 2.821956 1.414756 4.688991 4.865495 7.366295 2.439713 0.000000 5.575179 2.478297 6.367396 6.812042 4.807657 3.872383 6.210737 4.566905 2.462917 4.789342 7.344276 4.856517 4.700966 1.412068 2.823049 5.172397 5.253259 5.112889 0.000000 4.562767 2.401605 7.852787 8.272340 4.536244 3.872793 6.026994 4.703971 2.463371 4.330600 6.972227 5.617179 4.505338 2.822332 1.407683 5.110553 6.252847 5.275741 2.453979 0.000000 7.167101 6.840068 3.712716 2.901289 4.386992 5.144271 5.187688 2.857907 5.048273 6.643895 5.268978 2.459528 2.445993 4.889550 5.675345 7.680207 1.419518 1.407780 5.378589 6.105794 0.000000 5.575060 1.405629 7.521409 7.808452 5.179628 4.377417 6.680072 5.061425 2.840169 5.068959 7.702971 5.668968 4.904126 2.441394 2.438970 5.615407 6.091308 5.387528 1.415075 1.414531 5.965685 0.000000 7.825570 8.084056 1.408111 1.255252 5.099389 5.542689 5.445216 3.834245 5.782227 7.015155 5.762639 2.536697 4.297725 5.344303 6.854518 7.675458 1.485672 3.783887 6.080197 7.449887 2.489736 7.101574 0.000000 2.609100 6.431086 6.148480 7.061508 1.107684 2.166168 2.163390 2.158296 2.836686 2.749411 2.786260 3.455647 2.622047 4.069664 2.980041 4.242578 4.620627 4.034542 5.081726 4.249744 4.855822 5.149196 5.964647 0.000000 3.283617 6.227307 4.655103 6.239685 2.190885 1.108441 2.790144 2.826103 2.154057 2.163750 4.260443 2.958476 4.057990 2.613447 3.455624 2.654375 4.231460 5.065927 4.022899 4.615154 5.143612 4.836539 5.035051 3.078435 0.000000 3.988672 8.381969 4.420853 6.115335 2.193971 2.840261 1.109209 2.818358 4.255795 3.478617 2.180804 2.827735 4.141387 4.948153 5.237674 4.259868 4.143658 5.134603 6.313253 6.540609 5.142975 6.997366 4.887079 3.086435 2.599493 0.000000 2.634436 8.359181 6.129161 7.687534 2.178261 2.742984 1.105892 3.500318 4.200059 2.627759 2.170178 4.117588 4.579163 5.285083 4.809459 3.623149 5.493526 5.848768 6.591735 6.210206 6.237383 6.979330 6.465720 2.496506 3.041105 1.778961 0.000000 4.203231 8.947510 6.644322 7.586290 2.843919 4.260689 2.195002 3.473018 5.319631 4.581369 1.106086 4.356854 3.902152 6.431098 5.562665 5.904523 5.382140 5.019963 7.536296 6.801600 5.669163 7.692328 6.544937 2.589287 4.797576 3.105422 2.531079 0.000000 5.178295 8.990559 5.112213 5.986569 2.871113 4.342970 2.202672 2.795944 5.384754 5.135876 1.104529 3.173279 3.387007 6.177951 5.958020 6.334254 3.998082 4.171207 7.315243 7.126137 4.439504 7.730478 4.992068 3.176610 4.548091 2.549080 3.101275 1.787026 0.000000 4.958960 10.047843 6.132241 7.413566 3.545917 4.766733 2.196045 4.110273 6.095762 5.071269 1.105149 4.472405 4.922608 7.040529 6.672461 6.092239 5.507998 5.880476 8.302655 7.987106 6.140978 8.716597 6.344732 3.791074 4.927975 2.524072 2.505305 1.785474 1.786571 0.000000 5.295217 7.433637 2.391145 3.990347 2.788518 3.149077 2.936780 2.188801 3.931314 4.469831 3.729700 1.094607 3.435059 3.989513 5.139102 5.144076 2.162657 3.916113 5.202823 6.132264 3.438614 6.155612 2.735616 3.845210 2.579561 2.295873 3.845475 4.587849 3.402614 4.331607 0.000000 4.785203 5.825024 6.104411 6.198796 2.757199 3.762473 3.952789 2.173354 3.618625 4.804443 4.020434 3.424659 1.096519 4.370987 3.490875 6.216623 3.908956 2.176920 4.919333 4.149715 3.436204 4.816672 5.394158 2.352703 4.494601 4.633320 4.659036 3.768719 3.747195 5.118501 4.344860 0.000000 5.004734 4.641439 4.624638 5.669343 3.799866 2.767906 4.869291 3.613637 2.177033 3.918564 6.144601 3.461823 4.357059 1.096418 3.433649 4.142951 4.105202 4.889493 2.169435 3.918672 4.784668 3.431567 4.721743 4.504760 2.354893 4.659136 5.307110 6.615658 6.127384 6.954871 3.430399 4.907194 0.000000 2.618316 4.567421 7.679826 8.451828 3.172091 2.773916 4.455776 3.934561 2.181126 2.813232 5.341476 5.125488 4.001937 3.431809 1.096210 3.990732 6.119741 5.213185 3.919159 2.167162 6.161336 3.429943 7.439820 2.582307 3.823577 5.196053 4.426811 5.032947 5.741382 6.283363 5.528674 3.455028 4.342588 0.000000 2.580390 7.395122 8.259611 9.965810 4.718083 3.536214 4.907106 6.030797 4.133073 2.167470 6.287325 6.585055 6.999307 4.949153 4.514537 1.101189 7.912491 8.261870 5.928350 5.564360 8.671150 6.191831 8.759392 4.870420 3.729371 5.112341 4.183507 6.425034 7.083937 6.671056 6.198730 6.927112 5.140385 4.343033 0.000000 3.088298 7.747910 6.770036 8.673282 4.088718 2.964251 4.001469 5.251796 3.969428 2.160701 5.481061 5.474735 6.460727 4.574378 4.851055 1.107999 6.799735 7.619161 5.804642 6.022777 7.772541 6.429475 7.450965 4.626357 2.659265 3.850294 3.448810 5.915317 6.174623 5.772415 4.865746 6.655666 4.402380 4.882965 1.797096 0.000000 3.217168 6.214881 7.050191 8.677049 4.294082 2.785593 4.817870 5.270032 3.049483 2.173587 6.333078 5.602478 6.261701 3.453503 3.807756 1.105458 6.796109 7.351834 4.441039 4.720389 7.592105 4.987652 7.530207 4.704877 2.680146 4.812283 4.466241 6.637650 6.895823 6.873630 5.217064 6.385580 3.507929 4.086903 1.806405 1.779479 0.000000 7.159902 6.334113 5.831369 4.979520 4.740787 5.634024 5.788435 3.455921 5.261625 6.954062 5.664917 3.917084 2.177983 5.401995 5.328367 8.216770 3.435554 1.095179 5.602270 5.530883 2.173401 5.660871 4.661517 4.708044 6.038643 6.143025 6.715968 5.640876 4.949130 6.667981 5.011288 2.502494 5.727326 5.630813 9.059574 8.552386 8.187717 0.000000 6.584934 2.746490 6.390915 6.697896 5.679227 4.746448 7.020768 5.276940 3.454048 5.712799 8.156326 5.320789 5.412288 2.179928 3.920665 5.939318 5.505726 5.598287 1.097633 3.450826 5.646396 2.187098 6.106522 6.056306 4.701603 6.994866 7.457084 8.431190 8.046002 9.091093 5.618013 5.755829 2.496931 5.016787 6.722953 6.475671 5.105023 6.065449 0.000000 5.032516 2.593646 8.858061 9.168598 5.286407 4.759913 6.750299 5.502154 3.461623 5.034858 7.577084 6.527606 5.124564 3.915995 2.187950 5.852061 7.131927 5.872646 3.436516 1.093848 6.843643 2.166500 8.384793 4.807000 5.594182 7.373551 6.871399 7.262432 7.760418 8.597412 7.101054 4.573456 5.012293 2.516861 6.154565 6.829410 5.535468 5.959710 4.343342 0.000000 8.252241 7.342304 4.055428 2.569898 5.481566 6.198183 6.243924 3.952467 6.013992 7.711393 6.246497 3.443404 3.449379 5.707579 6.608825 8.707334 2.172719 2.191017 6.030753 6.895273 1.094817 6.620681 2.670244 5.933805 6.145761 6.144781 7.306982 6.647952 5.345150 7.068118 4.326930 4.355195 5.559653 7.142771 9.711919 8.785234 8.562700 2.531057 6.144010 7.595897 0.000000 7.536161 0.989239 8.517579 8.469638 7.039259 6.239443 8.536456 6.697443 4.720220 6.973627 9.533814 7.088646 6.407366 3.942877 4.421564 7.342540 7.206935 6.539179 2.543197 3.244429 6.944271 1.987478 8.001673 7.067274 6.533133 8.756306 8.899646 9.561162 9.449477 10.557572 7.593996 6.405025 4.662892 5.376063 7.899326 8.115325 6.560614 6.641033 2.389090 3.566204 7.345212 0.000000 8.583264 9.334350 0.994435 2.372780 6.124137 6.322472 6.136352 5.185240 6.776779 7.631411 6.598373 3.769750 5.977519 6.244012 8.039926 7.969660 3.260175 5.679336 7.097966 8.728304 4.441692 8.305859 1.963279 7.140212 5.527608 5.283574 7.022697 7.555616 5.973388 6.931366 3.356323 7.057722 5.362754 8.639845 9.055737 7.506069 7.805963 6.605252 7.003127 9.744786 4.589790 9.165009 0.000000 C19H20O4 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 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:11,16,7,18,13,21,14,15,19,20,12,10,9,8,17,22,5,6,23,1,2,3,4/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1,23.1/rA:43O1OOO1CCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s8;s9;s9;s10;s12;s13;s14;s15;s17s18;s2s19s20;s3s4s17;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;s21;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2889534 0.1950068 0.1461647 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= 15931 NPrTT= 81546 LenC2= 14078 LenP2D= 44513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.80D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 261 261 261 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.13579706538 -1035.28852032844 -0.152723263061 -1035.38939542323 -0.100875094783 -1034.56606672805 0.823328695177 -1035.53248691858 -0.966420190536 -1035.58405656688 -0.051569648300 -1035.60273911950 -0.018682552613 -1035.60331815036 -0.000579030866 -1035.60337592480 -0.000057774438 -1035.60339498272 -0.000019057914 -1035.60361053473 -0.000215552015 -1035.60361141510 -0.000000880369 -1035.60361114791 0.000000267186 -1035.60361194595 -0.000000798037 -1035.60361202377 -0.000000077819 -1035.60361202485 -0.000000001085 -1035.60361202529 -0.000000000432 -1035.60361202536 -0.000000000073 -1035.60361202539 -0.000000000032 -1035.60361203 19 1.030493928286e+03 -6.182874724595e+03 2.233002916222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213167. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.34D+02 8.78D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.33D+02 2.63D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 5.22D-01 8.31D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.72D-04 2.21D-03. 91 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.13D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.44D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.92D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.187 -12.804 236.187 27.697 7.816 190.480 369.291 -51.642 443.683 105.085 18.273 396.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5223.300S Fri Jan 5 07:51:25 2018 -18.81180 -18.79839 -18.76593 -18.76165 -10.03885 -9.99651 -9.97466 -9.93165 -9.92462 -9.92293 -9.92134 -9.91764 -9.91680 -9.91677 -9.91656 -9.91626 -9.91621 -9.91516 -9.91112 -9.90945 -9.90415 -9.89639 -9.88052 -1.01622 -0.97595 -0.95818 -0.93513 -0.79801 -0.78658 -0.75011 -0.71092 -0.70135 -0.68648 -0.68082 -0.67775 -0.64523 -0.60666 -0.59593 -0.57112 -0.56356 -0.54413 -0.53731 -0.50954 -0.49967 -0.48187 -0.47745 -0.44623 -0.43844 -0.43416 -0.41966 -0.41303 -0.41033 -0.40411 -0.40356 -0.39925 -0.39064 -0.38860 -0.38716 -0.38220 -0.37372 -0.36190 -0.35771 -0.35117 -0.34556 -0.33998 -0.33316 -0.32681 -0.32415 -0.32101 -0.31875 -0.30807 -0.30319 -0.29911 -0.28799 -0.28589 -0.28261 -0.27705 -0.24046 -0.23534 -0.23456 -0.23020 -0.21145 -0.19596 -0.09142 -0.07388 -0.04929 -0.04556 -0.02907 0.00120 0.02723 0.03679 0.06850 0.07832 0.08395 0.08878 0.09157 0.09726 0.10334 0.11231 0.11888 0.12718 0.13025 0.13602 0.13841 0.14464 0.14552 0.14988 0.15079 0.15862 0.16362 0.16927 0.17345 0.17658 0.17983 0.18564 0.19522 0.19660 0.20230 0.20369 0.21030 0.21789 0.22176 0.22784 0.23433 0.23518 0.24125 0.24811 0.25802 0.26691 0.26998 0.27356 0.28241 0.28543 0.28954 0.29786 0.30198 0.31277 0.31403 0.31963 0.32682 0.32920 0.33801 0.34269 0.34737 0.35498 0.36010 0.36849 0.37306 0.37672 0.38039 0.38605 0.38883 0.40039 0.40193 0.40893 0.41577 0.42139 0.42346 0.43100 0.43675 0.44495 0.44736 0.45164 0.45572 0.46069 0.46994 0.47564 0.48275 0.49797 0.50266 0.51999 0.53054 0.53433 0.54145 0.54783 0.56747 0.57658 0.58218 0.59795 0.60896 0.61303 0.62293 0.62880 0.63250 0.64182 0.64347 0.65007 0.66980 0.67852 0.69157 0.70915 0.71218 0.71505 0.73433 0.73594 0.74568 0.78066 0.78897 0.80036 0.80985 0.82474 0.83803 0.85684 0.87006 0.87766 0.89107 0.89988 0.91522 0.92342 0.94218 0.95328 0.95607 0.96401 0.97689 0.98297 0.99814 1.01625 1.03968 1.04799 1.05945 1.08031 1.08676 1.08917 1.09794 1.10669 1.11176 1.11889 1.15820 1.16862 1.17879 1.18827 1.19166 1.20739 1.21601 1.26128 1.26581 1.35387 1.36019 1.37288 1.43518 1.46130 1.51032 1.54567 1.58399 1.70701 1.72576 1.72716 22.28079 22.32993 22.47039 22.48431 22.53296 22.54840 22.57395 22.58987 22.59854 22.61687 22.63202 22.66000 22.67657 22.68508 22.70710 22.72021 22.72986 22.77080 22.79399 41.45918 41.51344 41.54336 41.55663 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 37 38 39 40 41 42 43 O O O O C C C C C C C C 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 -0.217181 -0.431419 -0.445885 -0.250357 -0.259661 -0.355116 -0.402029 0.579772 0.521692 0.192209 -0.708617 -0.499445 -0.433485 -0.416204 -0.376254 -0.796911 0.247015 -0.211423 -0.385840 -0.357518 -0.377723 0.279726 0.078926 0.244133 0.223836 0.193058 0.229775 0.215810 0.230980 0.216249 0.271931 0.238740 0.231786 0.267357 0.255249 0.240010 0.250902 0.232311 0.220572 0.251725 0.272415 0.354834 0.384051 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 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.217181 -0.076585 -0.061834 -0.250357 -0.015527 -0.131280 0.020804 0.579772 0.521692 0.192209 -0.045578 -0.227513 -0.194745 -0.184418 -0.108896 -0.050749 0.247015 0.020888 -0.165268 -0.105793 -0.105308 0.279726 0.078926 0.00000 -6.13364622e-02 -2.17609726e-01 1.12662742e+00 2.15187137e+02 -1.28037935e+01 2.36187496e+02 2.76973929e+01 7.81571193e+00 1.90479602e+02 -12.6545 -5.7452 -0.0008 -0.0006 -0.0004 8.6424 14.8425 25.8279 31.4717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2179 25.6113 31.2355 47.5626 48.7325 56.7051 68.2863 76.6210 109.0559 126.2051 133.8077 149.9350 156.4087 171.1919 194.7798 221.7834 246.0763 271.9448 279.3064 297.7251 347.0500 352.5901 367.2714 397.9522 410.6461 412.5876 419.3587 466.8529 477.0066 481.6125 527.3588 549.7978 561.1142 586.2716 600.1756 604.6051 619.4178 637.0940 701.1648 703.9829 727.1249 729.7040 765.6950 786.4843 802.7358 822.2121 828.4919 837.2725 870.8060 882.9836 921.9348 930.7966 944.5696 950.7939 953.2269 972.3443 990.4104 1000.7626 1002.8369 1006.3387 1011.9660 1029.6958 1059.8003 1080.3577 1092.8378 1101.1574 1114.4125 1140.4293 1142.8865 1165.1872 1179.6192 1181.5773 1189.2732 1209.0715 1226.4238 1249.1848 1249.3148 1258.7449 1299.6328 1313.5905 1320.1813 1327.7802 1333.7677 1345.6592 1365.3902 1388.2735 1391.9200 1393.4005 1427.1823 1432.2112 1441.1473 1452.3956 1469.2575 1476.1958 1478.1499 1483.7265 1499.1197 1593.2209 1594.6591 1610.7345 1621.2264 1627.5189 1645.3571 2976.0530 2977.5371 2980.0669 2987.4501 3006.4251 3039.7251 3063.0416 3074.3357 3082.4094 3113.9824 3119.1964 3127.5516 3133.2076 3139.2560 3147.8815 3154.0956 3168.3068 3171.1597 3532.3854 3583.9371 5.9161 5.8041 4.5298 3.8061 4.4263 6.4359 2.7936 4.9410 3.5112 1.1229 4.1647 4.1223 4.6821 2.8147 3.0095 2.2733 3.0386 3.1483 4.3645 3.9857 2.8429 1.3501 7.3652 3.8863 2.9595 3.1619 3.0807 3.8576 4.3152 5.0835 2.7917 3.5142 2.4411 3.3870 3.4648 1.8816 3.8006 5.8163 2.5773 3.2564 3.8927 3.6038 4.1891 1.4891 1.4499 2.8992 2.2055 1.5000 3.4389 1.9962 1.6948 1.4656 2.1779 1.6521 1.4137 1.3667 6.0569 1.9157 1.8241 2.2835 3.3591 2.5253 1.8819 1.9305 1.9703 1.6365 1.7097 1.5070 1.3948 1.9790 1.1291 1.1242 2.3163 1.6482 1.6241 1.6291 2.3472 1.5960 1.2644 1.5130 1.9157 1.2977 1.4171 1.6217 1.2511 1.2107 5.9084 7.1979 2.8017 2.8045 1.0721 1.0554 1.0822 1.0852 2.2907 1.0668 2.6625 6.3514 6.4023 6.2789 6.5732 7.3903 8.4887 1.0628 1.0394 1.0368 1.0809 1.0830 1.0976 1.0947 1.0996 1.1001 1.0876 1.1003 1.0882 1.0902 1.0960 1.0916 1.0911 1.0984 1.0952 1.0641 1.0660 0.0007 0.0022 0.0026 0.0051 0.0062 0.0122 0.0077 0.0171 0.0246 0.0105 0.0439 0.0546 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