Gaussian 09 GINC-KIMIK2020 CBGUSER 000190794 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:17,18,10,14,9,16,13,11,12,6,7,15,19,8,5,2,3,4,1/CRV:4.3,6.3,8.3,9.3,12.3,13.3,16.1,18.1/rA:39OO1OO1CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s5;s7;s6;s7;s9s11;s2s8;s12s15;s11;s12;s3s4s13;s6;s7;s8;s9;s9;s10;s10;s10;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24008.inp" -scrdir="/scratch/" chk=000190794.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 000190794 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 16 16 16 16 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 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 18 8 38 15 19 39 19 6 7 8 10 9 12 20 11 13 21 15 22 14 23 24 25 26 27 14 17 16 18 19 28 29 30 16 31 32 33 34 35 36 37 1.4259 0.9969 1.2132 1.3802 0.9938 1.2081 1.5622 1.5597 1.5569 1.5345 1.5417 1.5144 1.1251 1.5177 1.5452 1.1254 1.5375 1.1199 1.4989 1.1092 1.1119 1.1003 1.0949 1.0962 1.3415 1.4929 1.3478 1.492 1.498 1.1132 1.1177 1.0893 1.4651 1.0914 1.1045 1.0964 1.1001 1.0992 1.1004 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 19 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 11 11 13 1 1 1 5 5 15 6 6 6 14 14 23 5 5 5 25 25 26 7 7 14 6 6 16 7 7 7 19 19 28 9 9 11 2 2 8 12 12 15 11 11 11 32 32 33 12 12 12 35 35 36 3 3 4 1 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 38 39 7 8 10 8 10 10 9 12 20 12 20 20 11 13 21 13 21 21 5 15 22 15 22 22 14 23 24 23 24 24 25 26 27 26 27 27 14 17 17 16 18 18 19 28 29 28 29 29 11 30 30 8 16 16 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 13 13 110.0486 112.8346 108.7712 107.5907 112.1988 110.8545 109.0063 108.4274 109.8527 112.85 107.5096 113.3863 107.2111 105.6181 110.2644 113.214 106.5295 108.9257 109.4579 108.3636 109.0203 111.3088 105.172 110.0619 111.2603 109.931 113.2776 109.7184 109.8374 109.371 108.3106 106.0638 110.3939 112.2289 112.1517 107.443 107.0963 107.2631 122.1431 116.0405 121.8129 121.9865 117.3224 120.6373 112.2675 110.802 111.0999 108.6283 108.649 105.1066 124.5884 114.1393 121.2316 119.3339 125.2341 115.4286 122.9245 122.3334 114.703 112.6367 112.816 110.5997 107.0499 106.0669 107.287 112.3238 112.7059 111.001 106.8247 107.1629 106.4584 119.2994 109.0438 131.6401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 38 38 38 39 39 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 12 12 12 20 20 20 5 5 9 9 20 20 5 5 13 13 21 21 5 5 5 11 11 11 21 21 21 1 1 5 5 22 22 6 6 23 23 24 24 7 7 17 17 7 7 7 14 14 14 6 6 18 18 6 6 6 16 16 16 7 7 28 28 29 29 2 2 8 8 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 8 8 8 19 19 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 5 15 22 4 13 9 12 20 9 12 20 9 12 20 11 13 21 11 13 21 11 13 21 1 15 22 1 15 22 1 15 22 25 26 27 25 26 27 25 26 27 14 23 24 14 23 24 14 23 24 16 18 16 18 16 18 14 17 14 17 14 17 19 28 29 19 28 29 19 28 29 2 16 2 16 2 16 11 30 11 30 11 30 9 30 9 30 32 33 34 32 33 34 15 31 15 31 35 36 37 35 36 37 3 4 3 4 3 4 12 31 12 31 -125.5355 -3.9389 115.0663 -1.7492 179.5696 62.5885 -169.8152 -53.757 -177.2665 -49.6702 66.3881 -58.0881 69.5082 -174.4335 -53.3473 68.9659 -172.0307 -171.4493 -49.1361 69.8672 69.2766 -168.4102 -49.4068 -177.5947 60.0545 -62.0525 -58.7774 178.8718 56.7648 60.844 -61.5068 176.3862 -169.2752 -49.4461 71.3852 70.1842 -169.9867 -49.1554 -50.5889 69.2402 -169.9286 -40.9364 -163.4676 80.3143 -168.2337 69.2351 -46.9831 75.5967 -46.9345 -163.1526 22.613 -160.0401 148.327 -34.3261 -94.5678 82.7791 24.906 -154.4195 -99.8985 80.7761 141.7838 -37.5417 139.7653 -98.5801 17.87 -97.1787 24.4759 140.9259 21.8249 143.4795 -100.0705 14.8133 -164.541 135.8017 -43.5526 -101.3071 79.3386 11.8097 -170.4942 134.5336 -47.7704 -110.2965 67.3995 -3.5587 178.9002 175.7281 -1.813 -26.9021 -148.2395 91.593 153.77 32.4326 -87.7349 -3.9552 178.4408 178.7845 1.1804 -42.7392 -163.4694 77.2161 134.6454 13.9153 -105.3992 -153.3817 28.1572 83.73 -94.731 -30.1003 151.4387 -164.4997 13.272 14.8112 -167.4171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11042 LenP2D= 36442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.65D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00252 0.00308 0.00338 0.00521 0.00775 0.00837 0.01130 0.01169 0.01254 0.01380 0.01520 0.01604 0.01772 0.02025 0.02115 0.02650 0.03207 0.03430 0.03981 0.04136 0.04369 0.04502 0.04877 0.04922 0.05114 0.05275 0.05376 0.05514 0.05640 0.05705 0.05802 0.06411 0.06631 0.06952 0.07087 0.07262 0.07296 0.07459 0.07689 0.09330 0.09513 0.10264 0.12044 0.13448 0.14358 0.14699 0.15422 0.15744 0.15978 0.15992 0.15997 0.15999 0.16006 0.16041 0.16075 0.16113 0.16121 0.16160 0.16342 0.17691 0.19309 0.20740 0.21845 0.22366 0.23391 0.24412 0.24963 0.25054 0.25271 0.25551 0.25945 0.27372 0.27547 0.28105 0.28465 0.29556 0.30908 0.31064 0.31157 0.31529 0.31759 0.31843 0.32197 0.32269 0.32396 0.32690 0.32890 0.33196 0.33293 0.33508 0.33585 0.33641 0.33661 0.33723 0.33995 0.34056 0.34158 0.34296 0.34599 0.34872 0.34919 0.37370 0.41269 0.47127 0.48765 0.49380 0.52737 0.54116 0.82051 1.00392 RFO step: Lambda=-1.21473372D-07. 1 2 0.00075534 0.00000082 0.00000078 0.00000006 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 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 D108 D109 D110 D111 D112 D113 2.74284 1.89270 2.40662 2.65218 1.88151 2.35900 2.96770 2.96978 2.93950 2.93351 2.93219 2.89418 2.10964 2.89593 2.96806 2.09569 2.89953 2.10477 2.86195 2.09299 2.10007 2.08578 2.08756 2.08402 2.57264 2.86700 2.59689 2.85863 2.86931 2.08881 2.08266 2.07766 2.76657 2.07145 2.09262 2.08588 2.09344 2.09347 2.08331 2.09065 1.85048 1.89938 1.90071 1.87146 1.95717 1.94157 1.89134 1.90226 1.92775 1.98661 1.86654 1.97506 1.85585 1.84163 1.94072 2.00186 1.87050 1.91065 1.88262 1.85135 1.94853 1.92233 1.89825 1.93123 1.90600 1.85477 1.95903 1.92221 1.91559 1.91197 1.90446 1.84716 1.89995 1.95679 1.94062 1.88689 1.88904 1.88867 2.13057 2.02873 2.12350 2.12273 2.05968 2.10027 1.97255 1.89092 1.95382 1.84929 1.92171 1.86933 2.17713 2.02839 2.07672 2.07979 2.16513 2.03813 2.12448 2.11678 2.04158 1.95825 1.95007 1.93005 1.88299 1.85061 1.88762 1.93356 1.94579 1.94613 1.89013 1.85650 1.88841 2.13399 1.95304 2.19546 -2.33909 -0.18631 1.83980 -0.09987 3.07972 1.09941 -2.93967 -0.91298 -3.08110 -0.83699 1.18969 -0.99366 1.25045 -3.00605 -0.87502 1.30456 -2.92859 -2.93395 -0.75437 1.29567 1.25836 -2.84524 -0.79520 -3.09674 1.03873 -0.99698 -1.02022 3.11525 1.07954 1.06416 -1.08356 -3.11927 -2.96141 -0.87463 1.24228 1.22325 -2.97316 -0.85625 -0.89207 1.19470 -2.97157 -0.75975 -2.89502 1.36125 -3.01011 1.13780 -0.88912 1.25934 -0.87593 -2.90285 0.34113 -2.83463 2.56091 -0.61485 -1.70008 1.40734 0.36162 -2.75050 -1.86833 1.30274 2.40782 -0.70430 1.56253 -2.67689 -0.61947 -2.52535 -0.48159 1.57583 -0.49837 1.54539 -2.68037 0.23321 -2.92507 2.39604 -0.76224 -1.82000 1.30491 0.23134 -2.95774 2.37241 -0.81667 -1.89601 1.19809 -0.02795 -3.12083 3.08258 -0.01030 -0.95034 -3.06771 1.11189 2.22060 0.10322 -2.00036 -0.00889 -3.12132 -3.11553 0.05523 -0.94719 -3.05348 1.11694 2.16069 0.05440 -2.05837 -2.15784 1.02335 2.05722 -1.04477 0.04146 -3.06053 -2.93371 0.17992 0.22547 -2.94409 0.00005 0.00001 0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 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0.00006 0.00023 -0.00013 0.00004 -0.00043 -0.00046 -0.00049 -0.00046 -0.00049 -0.00052 -0.00037 -0.00039 -0.00042 0.00015 0.00033 0.00029 0.00003 0.00021 0.00017 0.00001 0.00019 0.00015 0.00020 -0.00040 0.00039 -0.00021 0.00041 -0.00019 -0.00010 -0.00005 -0.00040 -0.00036 -0.00042 -0.00037 -0.00063 -0.00041 -0.00047 -0.00051 -0.00030 -0.00036 -0.00053 -0.00032 -0.00038 0.00018 -0.00002 0.00040 0.00020 0.00034 0.00015 -0.00017 -0.00019 -0.00035 -0.00037 -0.00042 -0.00045 0.00012 0.00015 0.00007 0.00010 0.00006 -0.00002 -0.00013 0.00011 0.00002 -0.00008 -0.00005 -0.00007 0.00057 0.00054 -0.00250 -0.00227 -0.00255 -0.00309 -0.00286 -0.00315 -0.00040 -0.00046 -0.00049 -0.00054 -0.00036 -0.00041 -0.00041 -0.00038 -0.00020 -0.00018 2.74296 1.89273 2.40665 2.65222 1.88152 2.35900 2.96764 2.96980 2.93941 2.93358 2.93221 2.89424 2.10967 2.89584 2.96794 2.09573 2.89950 2.10483 2.86188 2.09303 2.10009 2.08577 2.08755 2.08400 2.57264 2.86692 2.59688 2.85862 2.86928 2.08882 2.08262 2.07766 2.76652 2.07144 2.09261 2.08587 2.09343 2.09353 2.08330 2.09056 1.85053 1.89950 1.90075 1.87141 1.95718 1.94141 1.89130 1.90245 1.92783 1.98657 1.86640 1.97519 1.85583 1.84159 1.94068 2.00217 1.87025 1.91055 1.88262 1.85141 1.94851 1.92253 1.89811 1.93140 1.90598 1.85456 1.95901 1.92213 1.91580 1.91188 1.90447 1.84714 1.90001 1.95680 1.94066 1.88683 1.88903 1.88862 2.13064 2.02864 2.12352 2.12275 2.05968 2.10023 1.97275 1.89082 1.95391 1.84942 1.92142 1.86928 2.17713 2.02833 2.07677 2.07982 2.16514 2.03809 2.12449 2.11680 2.04155 1.95818 1.94998 1.92999 1.88315 1.85053 1.88778 1.93337 1.94585 1.94623 1.89002 1.85650 1.88854 2.13392 1.95297 2.19560 -2.34019 -0.18708 1.83883 -0.09964 3.07988 1.09930 -2.93956 -0.91303 -3.08141 -0.83708 1.18945 -0.99376 1.25057 -3.00608 -0.87492 1.30475 -2.92831 -2.93371 -0.75404 1.29608 1.25847 -2.84504 -0.79492 -3.09642 1.03869 -0.99685 -1.01997 3.11514 1.07960 1.06439 -1.08368 -3.11923 -2.96184 -0.87509 1.24179 1.22279 -2.97365 -0.85677 -0.89244 1.19431 -2.97199 -0.75960 -2.89469 1.36154 -3.01008 1.13801 -0.88895 1.25936 -0.87574 -2.90270 0.34133 -2.83503 2.56130 -0.61506 -1.69966 1.40716 0.36152 -2.75055 -1.86873 1.30238 2.40740 -0.70467 1.56190 -2.67730 -0.61995 -2.52586 -0.48189 1.57547 -0.49890 1.54508 -2.68075 0.23338 -2.92509 2.39644 -0.76203 -1.81966 1.30505 0.23117 -2.95794 2.37206 -0.81704 -1.89643 1.19764 -0.02782 -3.12068 3.08266 -0.01020 -0.95028 -3.06774 1.11176 2.22071 0.10325 -2.00044 -0.00893 -3.12139 -3.11496 0.05577 -0.94969 -3.05575 1.11438 2.15760 0.05154 -2.06151 -2.15825 1.02289 2.05673 -1.04532 0.04110 -3.06095 -2.93412 0.17953 0.22527 -2.94426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.004077 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 18 8 38 15 19 39 19 6 7 8 10 9 12 20 11 13 21 15 22 14 23 24 25 26 27 14 17 16 18 19 28 29 30 16 31 32 33 34 35 36 37 1.4514 1.0016 1.2735 1.4035 0.9957 1.2483 1.5704 1.5715 1.5555 1.5523 1.5516 1.5315 1.1164 1.5325 1.5706 1.109 1.5344 1.1138 1.5145 1.1076 1.1113 1.1037 1.1047 1.1028 1.3614 1.5172 1.3742 1.5127 1.5184 1.1053 1.1021 1.0995 1.464 1.0962 1.1074 1.1038 1.1078 1.1078 1.1024 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 8 19 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 11 11 13 1 1 1 5 5 15 6 6 6 14 14 23 5 5 5 25 25 26 7 7 14 6 6 16 7 7 7 19 19 28 9 9 11 2 2 8 12 12 15 11 11 11 32 32 33 12 12 12 35 35 36 3 3 4 1 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 38 39 7 8 10 8 10 10 9 12 20 12 20 20 11 13 21 13 21 21 5 15 22 15 22 22 14 23 24 23 24 24 25 26 27 26 27 27 14 17 17 16 18 18 19 28 29 28 29 29 11 30 30 8 16 16 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 13 13 106.0245 108.8264 108.9025 107.2268 112.1378 111.2436 108.3657 108.9912 110.4522 113.8246 106.9449 113.1623 106.3326 105.5175 111.1948 114.6982 107.172 109.4723 107.8661 106.0745 111.6427 110.1414 108.7614 110.6516 109.2056 106.2703 112.2441 110.1345 109.7554 109.5477 109.1176 105.8347 108.8591 112.1156 111.1892 108.1108 108.2342 108.213 122.0725 116.2379 121.6673 121.6237 118.0107 120.3365 113.0186 108.3415 111.9457 105.9566 110.1059 107.1046 124.7402 116.2182 118.9871 119.1633 124.0529 116.7763 121.724 121.2823 116.9739 112.1995 111.731 110.5837 107.8874 106.0321 108.1525 110.7847 111.4855 111.505 108.2966 106.3696 108.1981 122.2684 111.901 125.7906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 38 38 38 39 39 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 12 12 12 20 20 20 5 5 9 9 20 20 5 5 13 13 21 21 5 5 5 11 11 11 21 21 21 1 1 5 5 22 22 6 6 23 23 24 24 7 7 17 17 7 7 7 14 14 14 6 6 18 18 6 6 6 16 16 16 7 7 28 28 29 29 2 2 8 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 8 8 8 19 19 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 5 15 22 4 13 9 12 20 9 12 20 9 12 20 11 13 21 11 13 21 11 13 21 1 15 22 1 15 22 1 15 22 25 26 27 25 26 27 25 26 27 14 23 24 14 23 24 14 23 24 16 18 16 18 16 18 14 17 14 17 14 17 19 28 29 19 28 29 19 28 29 2 16 2 16 2 16 11 30 11 30 11 30 9 30 9 30 32 33 34 32 33 34 15 31 15 31 35 36 37 35 36 37 3 4 3 4 3 4 12 31 12 -134.02 -10.675 105.4128 -5.7218 176.4549 62.9916 -168.4304 -52.3098 -176.5343 -47.9563 68.1644 -56.9327 71.6453 -172.2341 -50.1352 74.7459 -167.7957 -168.1031 -43.222 74.2365 72.0986 -163.0203 -45.5619 -177.4302 59.5147 -57.1229 -58.4544 178.4905 61.8528 60.9719 -62.0832 -178.7209 -169.6761 -50.1126 71.1773 70.087 -170.3494 -49.0595 -51.1121 68.4514 -170.2586 -43.5302 -165.8723 77.9938 -172.4668 65.1912 -50.9427 72.1549 -50.1871 -166.321 19.5454 -162.4124 146.7293 -35.2285 -97.4074 80.6348 20.7191 -157.5921 -107.0474 74.6414 137.9578 -40.3534 89.5264 -153.3747 -35.4933 -144.692 -27.5931 90.2883 -28.5543 88.5446 -153.574 13.3618 -167.5943 137.2831 -43.673 -104.2782 74.7657 13.2547 -169.4662 135.929 -46.7919 -108.6336 68.6455 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 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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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13226 0.85953 0.93781 0.90516 1.15139 1.08552 1.23046 0.40988 0.30907 0.43449 1.13244 0.85922 0.97239 0.84777 1.28663 1.12454 0.99436 0.37478 0.25976 0.34268 1.13232 0.85942 0.95133 0.87576 1.16479 1.13200 1.16768 0.38559 0.36059 0.38899 1.13244 0.85923 0.97324 0.83158 1.11462 1.15702 1.14382 0.28715 0.40024 0.31024 1.17437 0.81387 0.71888 0.55388 0.86620 0.84218 0.86593 0.01213 -0.03730 -0.13129 1.17427 0.81389 0.71560 0.65800 0.86667 0.87944 0.89182 0.03493 0.06848 0.19021 1.17429 0.81389 0.71467 0.69746 0.86564 0.90063 0.86799 0.04523 0.07647 0.07579 1.17437 0.81386 0.73541 0.60926 0.88764 0.81064 0.87634 0.10547 0.06009 0.19587 1.17423 0.81413 0.72294 0.65006 0.89811 0.88030 0.90818 0.10531 0.12390 0.16535 1.17416 0.81420 0.71705 0.74963 0.92633 0.94366 0.87091 0.22688 0.26729 0.16013 1.17441 0.81393 0.75299 0.36895 0.89612 0.90306 0.77750 -0.08688 -0.20090 0.17702 1.17449 0.81378 0.76695 0.35919 0.90641 0.93054 0.70937 -0.21408 -0.11578 0.14854 1.17421 0.81403 0.72325 0.68359 0.87803 0.91950 0.90126 0.13779 0.17347 0.13741 1.17434 0.81403 0.73900 0.55124 0.87738 0.93861 0.81023 0.14521 0.14717 0.23483 1.17452 0.81374 0.79264 0.32152 0.92624 0.87757 0.70480 0.09649 0.08120 0.14103 1.17431 0.81393 0.74431 0.58532 0.93610 0.90655 0.81187 0.20609 0.13877 0.24690 1.17414 0.81424 0.72008 0.75321 0.89235 0.94781 0.91661 0.17284 0.25820 0.22935 1.17415 0.81426 0.72345 0.75238 0.92416 0.90778 0.92301 0.22637 0.18813 0.21644 1.17462 0.81385 0.81244 0.20692 0.88160 0.78712 0.78645 0.14098 0.13990 0.08702 0.50790 0.23433 0.50296 0.22959 0.51140 0.25602 0.51411 0.27479 0.51053 0.26962 0.50867 0.23823 0.51603 0.25654 0.51388 0.23423 0.50247 0.23076 0.50510 0.24740 0.52037 0.25430 0.51381 0.22423 0.50501 0.20694 0.51387 0.26636 0.50962 0.25788 0.51056 0.25374 0.51114 0.24517 0.50749 0.25148 0.46941 0.16181 0.47273 0.15144 -0.8151 4.0181 1.9767 4.5516 -117.0645 -112.5919 -111.5799 -11.3309 2.5995 -1.4495 -3.3191 1.1535 2.1656 -11.3309 2.5995 -1.4495 -10.2102 -5.6374 2.9936 21.8691 17.6643 43.7775 -2.0391 -8.9566 11.3613 -18.1791 -3607.8019 -1846.6261 -805.6215 -102.0672 138.6888 -11.6434 79.9507 37.2385 110.1395 -884.2210 -690.9656 -423.8713 -55.5241 56.6152 18.1954 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,10,14,9,16,13,11,12,6,7,15,19,8,5,2,3,4,1/CRV:4.3,6.3,8.3,9.3,12.3,13.3,16.1,18.1/rA:39OO1OO1CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s5;s7;s6;s7;s9s11;s2s8;s12s15;s11;s12;s3s4s13;s6;s7;s8;s9;s9;s10;s10;s10;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681884 0.000000 3.175200 5.052685 0.000000 3.318275 5.917307 2.323530 0.000000 2.488317 3.611540 4.030458 4.153411 0.000000 3.827026 4.206486 4.756621 5.325204 1.570439 0.000000 2.995808 4.913276 3.595168 3.128202 1.571540 2.556381 0.000000 1.451448 2.424988 3.285652 3.959286 1.555515 2.516509 2.580863 0.000000 5.047015 5.564508 5.932583 6.116985 2.564534 1.551650 3.038831 3.905772 0.000000 2.965148 3.772590 5.305356 4.982266 1.552346 2.591023 2.533149 2.530020 3.029366 0.000000 4.474011 6.160024 4.893825 4.250090 2.561166 2.909861 1.532458 3.928005 2.548894 3.123233 0.000000 4.291981 3.647147 5.536389 6.443779 2.599030 1.531534 3.941459 2.898873 2.573455 3.233746 4.414409 0.000000 3.361224 5.385548 2.421763 2.465924 2.645622 3.258348 1.570628 2.985814 3.968321 3.950911 2.533772 4.550278 0.000000 5.219128 6.383291 5.804711 5.507579 2.878888 2.545668 2.533253 4.369606 1.514480 3.306836 1.361383 3.911491 3.499642 0.000000 2.448405 1.273528 4.529018 5.435397 2.541145 2.947681 3.939487 1.534363 4.351917 3.002020 5.091308 2.479429 4.443608 5.217711 0.000000 3.781561 2.419344 5.431131 6.467777 2.931946 2.537945 4.430579 2.553735 3.793307 3.395148 5.248122 1.374215 4.982878 4.995835 1.464008 0.000000 5.406132 7.421497 5.514165 4.324734 3.919953 4.424071 2.589580 5.159957 3.943405 4.282143 1.517153 5.931042 3.226825 2.514708 6.441015 6.726324 0.000000 5.804480 4.920651 6.821606 7.811382 3.972230 2.609601 5.164552 4.402852 2.973495 4.467072 5.307894 1.512722 5.723613 4.469930 3.868163 2.505336 6.795596 0.000000 2.968151 5.315371 1.403472 1.248329 3.452042 4.399606 2.576314 3.189870 5.323373 4.592457 3.806903 5.476698 1.518375 4.905484 4.671824 5.564052 4.235975 6.794744 0.000000 4.094595 4.662260 4.215790 5.092562 2.175893 1.116373 2.682004 2.778589 2.151314 3.522106 3.075708 2.122903 2.808163 2.853161 3.405755 3.058962 4.494223 2.987969 4.015573 0.000000 2.772216 5.046122 3.759266 2.661110 2.174561 3.493498 1.108993 2.907621 3.941460 2.609645 2.149669 4.754289 2.159007 3.315191 4.289933 5.035771 2.691793 6.059471 2.565217 3.739165 0.000000 2.094552 3.008743 2.539661 3.810699 2.190899 2.709460 2.829307 1.113798 4.177494 3.498374 4.161643 3.120170 2.632452 4.617870 2.133640 2.897744 5.361305 4.507895 2.796357 2.506192 3.342720 0.000000 5.950877 6.271258 6.496450 6.899987 3.517497 2.194870 3.930546 4.701517 1.107565 4.103463 3.331495 2.874558 4.583699 2.154722 5.028882 4.230975 4.611337 2.744374 6.008542 2.418835 4.914518 4.788804 0.000000 5.353733 5.595875 6.732009 6.781150 2.957957 2.192785 3.669551 4.294934 1.111307 2.850922 3.185853 2.760438 4.836658 2.151995 4.489174 3.855714 4.483239 3.019986 6.089341 3.072803 4.380949 4.789084 1.770143 0.000000 2.524189 3.706394 5.212378 4.609731 2.176171 3.528627 2.834594 2.675665 4.079087 1.103747 3.660282 4.134152 4.164598 4.147780 3.247672 4.020018 4.566790 5.458037 4.458919 4.334033 2.475131 3.718061 5.164496 3.934597 0.000000 3.457461 3.410489 5.992710 5.934367 2.218405 2.794246 3.514239 2.868421 3.269887 1.104688 4.044732 2.889067 4.829510 3.941845 2.737213 2.873001 5.285725 3.999157 5.463771 3.843341 3.688054 3.865719 4.227329 2.831077 1.787916 0.000000 3.914499 4.863933 5.967282 5.375769 2.205346 2.945128 2.693597 3.498505 2.794886 1.102817 2.718983 3.791494 4.246558 2.764651 4.050467 4.239691 3.724367 4.795769 5.072077 3.876652 2.758866 4.356798 3.881262 2.468807 1.787795 1.788318 0.000000 4.390700 6.483053 3.101857 2.754702 3.528294 3.974000 2.186616 4.072232 4.345940 4.714417 2.530388 5.372141 1.105348 3.554431 5.517218 5.960162 2.763967 6.401583 2.109511 3.452829 2.670683 3.714065 4.848773 5.269467 4.949319 5.653306 4.792447 0.000000 3.668519 5.220041 2.435910 3.329877 2.769844 2.903333 2.230541 2.929595 3.791557 4.272748 3.060085 4.030938 1.102094 3.661117 4.189878 4.518017 3.993909 5.091823 2.161146 2.142743 3.061651 2.266792 4.206514 4.757081 4.661874 4.970870 4.663288 1.775666 0.000000 6.285207 7.434039 6.777606 6.352740 3.962368 3.537859 3.527206 5.466430 2.230177 4.213975 2.124351 4.789110 4.407490 1.099451 6.270906 5.952042 2.710806 5.101034 5.825560 3.799160 4.200048 5.704713 2.504640 2.628772 5.036982 4.790072 3.483344 4.252537 4.585097 0.000000 4.636075 2.681688 6.311448 7.469440 4.013598 3.544598 5.525052 3.534223 4.669574 4.312140 6.312559 2.157410 6.046833 5.972024 2.191052 1.096164 7.798843 2.733129 6.566584 4.021649 6.102992 3.825857 4.977260 4.608565 4.886039 3.607510 5.139338 7.027927 5.526571 6.874036 0.000000 5.534676 7.740257 5.050216 3.801527 4.365224 4.902860 2.851296 5.380899 4.644113 4.980288 2.190336 6.429239 2.930323 3.294719 6.783881 7.168565 1.107368 7.346034 3.773524 4.745481 2.923059 5.395247 5.226764 5.336116 5.169784 6.020014 4.598168 2.172526 3.752491 3.549907 8.259314 0.000000 6.430071 8.296897 6.498438 5.389596 4.721215 4.963303 3.539673 6.069449 4.160741 4.994710 2.181789 6.441378 4.151665 2.646298 7.260762 7.378808 1.103802 7.104787 5.264061 5.036495 3.749290 6.259553 4.652821 4.639740 5.395976 5.909856 4.274285 3.581685 4.779006 2.372827 8.420073 1.787598 0.000000 5.321702 7.446900 5.829849 4.289687 4.150337 4.946327 2.894778 5.328765 4.541627 4.184118 2.170430 6.387023 3.749262 3.207866 6.597236 7.035941 1.107801 7.358003 4.470840 5.183333 2.568403 5.698152 5.352622 4.883994 4.241354 5.224804 3.578316 3.442251 4.658365 3.426657 8.098099 1.769486 1.790954 0.000000 6.274176 5.639145 6.772730 7.896351 4.374976 2.855963 5.327812 4.828464 3.110401 5.131934 5.362271 2.169088 5.644458 4.488913 4.519662 3.256642 6.797188 1.107817 6.801228 2.839039 6.330222 4.699542 2.554274 3.455912 6.135223 4.846049 5.394932 6.202660 4.881475 5.041281 3.548207 7.243822 7.038041 7.500349 0.000000 6.288063 4.932053 7.418284 8.563983 4.762913 3.548411 6.073426 4.928456 4.048673 5.165256 6.343515 2.173782 6.590633 5.550457 4.078652 2.616193 7.844769 1.102438 7.536796 3.900372 6.914153 5.030917 3.832494 3.982336 6.077430 4.530621 5.603005 7.339578 5.915330 6.186984 2.376867 8.383878 8.187163 8.364867 1.791493 0.000000 6.308380 5.552405 7.528570 8.254667 4.252850 2.936660 5.376330 4.975430 2.747873 4.454051 5.259658 2.176988 6.151142 4.236308 4.516717 3.230247 6.685113 1.106323 7.321521 3.518785 6.229446 5.237381 2.471353 2.473539 5.508948 3.943529 4.554425 6.739984 5.652062 4.691335 3.470087 7.367592 6.863530 7.208938 1.772580 1.789168 0.000000 1.001574 2.054869 3.835658 4.153517 3.201428 4.415957 3.945765 1.977992 5.696626 3.433543 5.386821 4.569167 4.325955 6.031847 2.316705 3.771093 6.357289 6.054407 3.857168 4.755637 3.712819 2.632609 6.581530 5.886750 2.915228 3.657991 4.466718 5.373012 4.528598 7.099620 4.438370 6.524897 7.365972 6.223777 6.625106 6.377383 6.595562 0.000000 3.396595 5.299081 0.995653 2.395982 4.751109 5.619128 4.339010 3.846835 6.826092 5.882331 5.690444 6.320448 3.282110 6.676355 4.999508 6.056072 6.201335 7.653649 1.965434 5.154084 4.295277 3.222469 7.439861 7.568474 5.623482 6.557535 6.591943 3.897325 3.421560 7.652324 6.876095 5.696823 7.225097 6.390844 7.662723 8.188228 8.375788 3.902581 0.000000 0.4647543 0.3678068 0.2500310 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11058 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.877402373918 -883.033632487902 -0.156230113984 -883.178815642020 -0.145183154118 -882.087792554856 1.091023087164 -883.212683276930 -1.124890722074 -883.326676033167 -0.113992756237 -883.328656212725 -0.001980179558 -883.329122515651 -0.000466302926 -883.329169480956 -0.000046965305 -883.329186114609 -0.000016633653 -883.329449783950 -0.000263669341 -883.329450063801 -0.000000279852 -883.329450219004 -0.000000155203 -883.329450508474 -0.000000289470 -883.329450533448 -0.000000024975 -883.329450535082 -0.000000001633 -883.329450535211 -0.000000000130 -883.329450535243 -0.000000000032 -883.329450535198 0.000000000045 -883.329450535 19 8.799603609487e+02 -5.179260786812e+03 1.857603898856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20702432e-01 1.58082890e+00 7.77696024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 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 0.007318336 -0.018070472 -0.011723477 -0.041800642 -0.067035138 -0.025331071 -0.005485856 -0.012820265 0.026665478 0.039622352 0.001984090 -0.055985860 -0.000267749 -0.001769600 0.010849711 0.006069053 -0.002518670 0.000305693 -0.004708371 -0.005089738 -0.010217331 0.003889766 0.004967354 0.001144145 -0.007419162 0.005239501 0.002721614 -0.000992294 -0.000186630 -0.007037060 0.007764469 -0.009025689 -0.004467666 0.008262770 0.012339813 0.006227180 -0.009393389 0.002946708 0.005539687 -0.010362102 0.011209539 0.004991934 0.043954517 0.060973750 0.025394695 -0.013233449 -0.021117500 -0.001004971 0.016459039 -0.001385061 -0.001939296 -0.010411485 0.007643153 0.004293644 -0.026081991 -0.004739023 0.045682925 -0.001744369 0.000365428 -0.005120252 -0.002648227 0.007518249 0.007643322 -0.009947968 0.006442147 -0.001410482 -0.001019801 0.000390607 -0.001318869 -0.001076392 0.000434961 0.000920180 0.001597939 -0.002615288 0.000569891 -0.006798486 0.000683007 -0.000240759 0.002844267 0.003895685 -0.000389384 0.001078626 -0.003306621 -0.002497258 0.011639724 0.002986090 -0.004312156 0.006078664 0.004334518 -0.002831408 -0.004252782 0.002547526 0.000295437 -0.002217507 0.000335310 -0.000562835 0.000596624 0.006732978 -0.000126571 0.000076988 -0.001002151 -0.005607481 0.003750169 0.002409958 0.001647576 -0.002018038 -0.002921275 -0.000311210 0.001591377 0.003573843 -0.002364885 -0.001789983 0.001222404 0.003750392 0.001075365 0.002426501 -0.003843220 0.067035138 0.014709692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.352093682602 -883.352111022356 -0.000017339754 -883.352110675592 0.000000346764 -883.352111092901 -0.000000417309 -883.352111125742 -0.000000032841 -883.352111130073 -0.000000004331 -883.352111130339 -0.000000000266 -883.352111130341 -0.000000000001 -883.352111130408 -0.000000000067 -883.352111130 9 8.790361630840e+02 -5.181815686339e+03 1.859445339306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.804696 -18.764864 -18.758454 -18.752768 -10.032112 -9.990383 -9.953424 -9.952036 -9.930338 -9.929291 -9.918369 -9.918249 -9.917099 -9.914635 -9.914316 -9.914299 -9.902496 -9.892745 -9.880081 -1.008867 -0.962837 -0.929440 -0.918993 -0.802036 -0.760457 -0.721813 -0.709060 -0.689063 -0.663523 -0.627868 -0.625202 -0.612608 -0.573165 -0.543657 -0.531880 -0.521388 -0.480902 -0.469263 -0.457630 -0.442183 -0.432499 -0.425610 -0.416576 -0.408174 -0.405045 -0.401071 -0.387702 -0.386672 -0.376901 -0.374214 -0.368260 -0.364976 -0.354769 -0.348027 -0.339763 -0.338450 -0.335105 -0.331416 -0.326639 -0.317699 -0.316226 -0.297379 -0.287739 -0.280304 -0.271991 -0.266650 -0.243577 -0.227826 -0.220860 -0.213155 -0.211270 -0.101268 -0.046047 -0.018989 0.002974 0.043801 0.060098 0.066943 0.080235 0.089981 0.092782 0.102098 0.104265 0.107464 0.111036 0.118283 0.122032 0.127766 0.135968 0.139033 0.143543 0.150282 0.153229 0.157389 0.160430 0.165189 0.170953 0.173702 0.176591 0.186544 0.188776 0.193558 0.205996 0.212509 0.214817 0.217028 0.231013 0.232903 0.239990 0.250958 0.256977 0.259333 0.275692 0.280198 0.291280 0.297312 0.303189 0.310439 0.315343 0.323586 0.335150 0.344995 0.353953 0.358982 0.362596 0.370897 0.388232 0.392079 0.397271 0.399531 0.404250 0.419329 0.430210 0.432587 0.447924 0.454245 0.463739 0.466752 0.468805 0.481438 0.492700 0.497491 0.502490 0.509984 0.516410 0.533141 0.547385 0.554196 0.554786 0.573188 0.584309 0.588617 0.597157 0.620584 0.638622 0.644779 0.664391 0.671436 0.714503 0.721456 0.748733 0.751375 0.779905 0.800035 0.807941 0.812157 0.824971 0.841196 0.844810 0.862880 0.880451 0.894547 0.912236 0.920513 0.937490 0.950151 0.964717 0.970706 0.982935 1.000485 1.006070 1.022806 1.028363 1.038255 1.064699 1.066333 1.080346 1.087819 1.099616 1.111573 1.125824 1.140207 1.156120 1.177067 1.186815 1.202196 1.226912 1.248778 1.264818 1.309889 1.311636 1.333995 1.358896 1.402786 1.424300 1.504261 1.545162 1.669992 1.690455 1.726402 1.815519 22.338582 22.434970 22.483993 22.525317 22.580261 22.600243 22.618721 22.643314 22.655230 22.664195 22.696791 22.704354 22.719401 22.743111 22.757484 41.473669 41.540489 41.549048 41.568882 29.115986 29.117368 29.116874 29.117618 15.957451 15.954461 15.956213 15.956030 15.956731 15.958577 15.955302 15.956517 15.952707 15.955225 15.956612 15.956129 15.955294 15.955757 15.955203 2.513858 2.494168 2.855766 2.656180 1.379957 1.466101 1.493537 1.479247 1.536346 1.511028 1.416547 1.626790 1.478470 1.553717 1.638600 1.653809 1.481917 1.376518 1.184569 1.276135 1.417800 1.125734 1.523908 1.415576 1.322376 1.786508 1.449978 1.166736 1.252860 1.485287 1.332843 1.305480 1.426480 1.136060 1.646228 1.398582 1.519142 1.561903 1.667989 1.214269 1.412214 1.360499 1.662463 1.699585 1.560196 1.911035 2.355056 1.450543 2.331121 2.203080 1.485129 2.052108 1.816777 2.226711 1.494124 1.691788 1.559274 1.488239 1.308162 1.269288 1.189982 1.149649 1.085976 1.387597 1.308359 1.275900 1.121561 1.233593 1.210481 1.228812 1.230106 1.218115 1.658763 1.522144 1.138866 1.505810 1.350769 1.424211 1.770502 1.179170 1.487478 1.417224 1.613420 1.324344 1.677928 1.355209 1.354187 1.660113 1.537159 1.900542 1.654570 1.664392 1.592312 1.756778 1.510482 1.584012 1.731584 1.706837 2.067465 1.805669 1.672518 1.849382 1.627714 2.040687 1.842984 1.967486 1.858522 2.254648 2.178113 1.893844 2.018658 1.794474 2.088925 1.616500 2.151142 2.006192 2.022187 1.861073 2.306036 2.236990 2.432787 2.876220 2.206267 2.084047 2.344517 2.310306 2.212305 2.517038 2.023895 2.113292 2.096439 2.113924 2.517354 2.539471 2.333229 2.235418 2.541354 2.258570 2.197289 2.162168 2.216366 2.610506 2.276626 2.367674 2.740270 2.620493 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0.00813 -0.00563 -0.00081 -0.01952 0.02406 0.00379 -0.04718 0.02508 0.02387 0.02714 -0.00872 -0.00205 0.00070 -0.00586 0.00436 0.00189 0.00050 -0.00388 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85947 0.93924 0.92926 1.15383 1.03178 1.26245 0.41078 0.27642 0.47331 1.13255 0.85914 0.97515 0.87607 1.28589 1.08221 0.99221 0.40987 0.26502 0.36536 1.13238 0.85936 0.95438 0.89088 1.24297 1.03892 1.16091 0.48478 0.25475 0.40457 1.13254 0.85914 0.97819 0.84718 1.03227 1.23952 1.10433 0.31148 0.38657 0.33125 1.17439 0.81387 0.71949 0.55466 0.85948 0.83923 0.86452 0.02112 -0.02815 -0.15036 1.17430 0.81391 0.71591 0.66068 0.86266 0.87278 0.89228 0.05082 0.07912 0.16091 1.17433 0.81387 0.71721 0.69163 0.86017 0.89073 0.86842 0.01826 0.05825 0.10772 1.17436 0.81386 0.73138 0.64170 0.87098 0.80843 0.89822 0.04732 0.03852 0.21948 1.17425 0.81415 0.72251 0.66400 0.89153 0.87777 0.90852 0.13566 0.11655 0.16857 1.17419 0.81422 0.71699 0.75671 0.92008 0.94093 0.86335 0.22673 0.25199 0.16073 1.17445 0.81398 0.75218 0.39326 0.88829 0.89278 0.77189 -0.07057 -0.18523 0.15897 1.17455 0.81382 0.76561 0.40698 0.88768 0.92315 0.70338 -0.20270 -0.11049 0.15478 1.17424 0.81406 0.72552 0.68042 0.92525 0.85770 0.90374 0.23218 0.11398 0.15562 1.17440 0.81404 0.74244 0.56743 0.87515 0.92695 0.79503 0.13782 0.14606 0.25135 1.17461 0.81374 0.79096 0.35287 0.92385 0.86016 0.68588 0.07827 0.06377 0.15548 1.17435 0.81396 0.74525 0.59352 0.92863 0.90126 0.80483 0.20171 0.12460 0.24921 1.17420 0.81428 0.72232 0.74601 0.88490 0.93074 0.91419 0.17121 0.25112 0.22433 1.17418 0.81429 0.72257 0.75884 0.91561 0.90590 0.91784 0.21897 0.19966 0.21460 1.17471 0.81386 0.81258 0.22700 0.75739 0.89077 0.76108 0.13339 0.11689 0.09525 0.50924 0.25415 0.50888 0.21559 0.50966 0.22663 0.51398 0.26520 0.51014 0.25947 0.50685 0.23671 0.51163 0.26562 0.51175 0.24784 0.50834 0.24514 0.51220 0.24520 0.51585 0.26774 0.51079 0.22831 0.50947 0.26552 0.51086 0.26278 0.50698 0.25739 0.50579 0.25682 0.51017 0.24845 0.50703 0.24783 0.46660 0.16537 0.47243 0.14928 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 O O O O 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 -0.468858 -0.243483 -0.423890 -0.222475 0.331739 -0.283374 -0.200577 -0.244267 -0.473503 -0.825934 0.409999 0.483233 -0.582701 -0.430662 0.100422 -0.537318 -0.833310 -0.842440 0.217087 0.236605 0.275527 0.263715 0.220822 0.230386 0.256437 0.222748 0.240415 0.246521 0.242598 0.216406 0.260905 0.225017 0.226356 0.235627 0.237390 0.241376 0.245136 0.368038 0.378287 0.00000 -5.06256558e-01 2.06073737e+00 7.29632989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2868 5.2379 1.8545 5.7035 -118.5829 -113.0254 -112.1903 -5.2571 -0.2013 -4.1054 -3.9834 1.5741 2.4093 -5.2571 -0.2013 -4.1054 -30.2421 3.8533 1.7714 11.9768 58.4992 22.8003 0.0143 -3.8223 20.9155 -18.7885 -3096.7303 -2105.0111 -827.7956 76.6024 108.3254 -21.8116 67.4468 111.1191 168.6464 -969.8241 -620.8716 -472.7302 8.9796 79.9521 11.7101 0 -883.3521111 6.448E-9 2.046E-5 -2.9615598,1.1703131,1.7912467,-3.9084973,-0.1496546,-3.0522629 C01 [X(C15H20O4)] -0.5062566 2.0607374 0.729633 @ 0.000046411 -0.000021231 -0.000001059 -0.000020667 -0.000040065 0.000000091 -0.000000011 -0.000018516 0.000016970 -0.000005182 -0.000031565 0.000000106 -0.000010141 0.000024264 0.000016709 -0.000006549 -0.000013151 -0.000030889 -0.000023718 -0.000005631 0.000028765 -0.000021223 0.000042430 -0.000021453 0.000023376 0.000005230 -0.000035499 0.000013988 0.000006860 -0.000022422 0.000017766 -0.000012665 0.000014975 -0.000005207 -0.000021280 -0.000021339 0.000066735 -0.000021348 0.000014960 0.000000396 -0.000001190 0.000002215 -0.000006122 0.000072181 0.000039055 0.000015402 -0.000007528 0.000020105 -0.000000490 0.000024230 0.000005834 -0.000003501 0.000004555 -0.000029921 -0.000003633 0.000093851 0.000014939 0.000005545 0.000004172 0.000006606 -0.000027801 -0.000013488 -0.000013344 0.000005656 -0.000005908 0.000018165 0.000005140 0.000005283 -0.000002249 -0.000000170 0.000017640 -0.000011483 -0.000005997 -0.000002080 -0.000002661 0.000000169 -0.000008365 -0.000006584 -0.000010203 -0.000014459 -0.000004954 -0.000015186 0.000023582 -0.000020517 0.000007507 -0.000027007 -0.000009954 -0.000010378 -0.000001140 -0.000010454 -0.000001340 0.000002063 -0.000005505 -0.000005835 -0.000022145 -0.000010964 -0.000019982 -0.000009163 0.000001216 0.000003624 -0.000032023 0.000006291 -0.000001530 -0.000000805 0.000011484 -0.000003163 0.000014824 -0.000005555 0.000009743 -0.000003195 0.000008749 0.000000837 -0.000013333 0.000014939 -0.000014265 0.000006116 0.000024628 244.15809999999988 AuxInfo=1/0/N:17,18,10,14,9,16,13,11,12,6,7,15,19,8,5,2,3,4,1/CRV:4.3,6.3,8.3,9.3,12.3,13.3,16.1,18.1/rA:39OO1OO1CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s5;s7;s6;s7;s9s11;s2s8;s12s15;s11;s12;s3s4s13;s6;s7;s8;s9;s9;s10;s10;s10;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000190794 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:17,18,10,14,9,16,13,11,12,6,7,15,19,8,5,2,3,4,1/CRV:4.3,6.3,8.3,9.3,12.3,13.3,16.1,18.1/rA:39OO1OO1CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s5;s7;s6;s7;s9s11;s2s8;s12s15;s11;s12;s3s4s13;s6;s7;s8;s9;s9;s10;s10;s10;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25049.inp" -scrdir="/scratch/" chk=000190794-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 000190794 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 16 16 16 16 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 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 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 (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| 0.000267 0.000092 0.090638 0.014467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1559.9820975153 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,10,14,9,16,13,11,12,6,7,15,19,8,5,2,3,4,1/CRV:4.3,6.3,8.3,9.3,12.3,13.3,16.1,18.1/rA:39OO1OO1CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s5;s7;s6;s7;s9s11;s2s8;s12s15;s11;s12;s3s4s13;s6;s7;s8;s9;s9;s10;s10;s10;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681884 0.000000 3.175200 5.052685 0.000000 3.318274 5.917307 2.323531 0.000000 2.488317 3.611540 4.030457 4.153411 0.000000 3.827026 4.206486 4.756621 5.325204 1.570439 0.000000 2.995808 4.913275 3.595168 3.128202 1.571540 2.556381 0.000000 1.451447 2.424988 3.285652 3.959286 1.555515 2.516510 2.580864 0.000000 5.047015 5.564508 5.932583 6.116984 2.564534 1.551650 3.038831 3.905773 0.000000 2.965148 3.772589 5.305356 4.982266 1.552346 2.591023 2.533149 2.530020 3.029365 0.000000 4.474011 6.160023 4.893825 4.250089 2.561166 2.909861 1.532458 3.928005 2.548894 3.123233 0.000000 4.291981 3.647147 5.536389 6.443779 2.599031 1.531534 3.941459 2.898873 2.573455 3.233745 4.414409 0.000000 3.361223 5.385548 2.421763 2.465924 2.645621 3.258348 1.570628 2.985814 3.968321 3.950911 2.533772 4.550278 0.000000 5.219128 6.383290 5.804711 5.507579 2.878888 2.545668 2.533253 4.369606 1.514480 3.306836 1.361383 3.911492 3.499643 0.000000 2.448405 1.273528 4.529017 5.435397 2.541145 2.947681 3.939487 1.534363 4.351916 3.002020 5.091308 2.479429 4.443607 5.217711 0.000000 3.781561 2.419344 5.431131 6.467777 2.931947 2.537945 4.430579 2.553735 3.793307 3.395147 5.248122 1.374214 4.982878 4.995835 1.464008 0.000000 5.406132 7.421497 5.514165 4.324734 3.919952 4.424071 2.589580 5.159957 3.943405 4.282143 1.517153 5.931041 3.226826 2.514708 6.441015 6.726324 0.000000 5.804480 4.920651 6.821605 7.811381 3.972230 2.609601 5.164552 4.402852 2.973495 4.467072 5.307894 1.512722 5.723613 4.469930 3.868163 2.505336 6.795595 0.000000 2.968151 5.315371 1.403472 1.248329 3.452043 4.399606 2.576315 3.189871 5.323373 4.592457 3.806903 5.476699 1.518375 4.905485 4.671824 5.564053 4.235975 6.794744 0.000000 4.094594 4.662260 4.215789 5.092562 2.175893 1.116373 2.682003 2.778589 2.151314 3.522106 3.075708 2.122903 2.808163 2.853162 3.405754 3.058962 4.494223 2.987968 4.015573 0.000000 2.772216 5.046122 3.759266 2.661110 2.174560 3.493498 1.108994 2.907621 3.941460 2.609645 2.149669 4.754289 2.159007 3.315191 4.289932 5.035771 2.691793 6.059471 2.565217 3.739165 0.000000 2.094552 3.008743 2.539661 3.810699 2.190898 2.709459 2.829307 1.113798 4.177494 3.498373 4.161642 3.120170 2.632451 4.617870 2.133639 2.897744 5.361304 4.507895 2.796357 2.506191 3.342719 0.000000 5.950877 6.271257 6.496449 6.899987 3.517496 2.194869 3.930546 4.701517 1.107564 4.103462 3.331495 2.874558 4.583699 2.154722 5.028882 4.230974 4.611337 2.744374 6.008542 2.418835 4.914517 4.788803 0.000000 5.353733 5.595874 6.732009 6.781151 2.957957 2.192786 3.669550 4.294935 1.111308 2.850921 3.185853 2.760438 4.836659 2.151996 4.489174 3.855713 4.483239 3.019986 6.089341 3.072804 4.380949 4.789084 1.770143 0.000000 2.524189 3.706394 5.212378 4.609731 2.176172 3.528628 2.834595 2.675665 4.079088 1.103748 3.660282 4.134153 4.164599 4.147781 3.247672 4.020019 4.566790 5.458038 4.458920 4.334034 2.475131 3.718061 5.164496 3.934597 0.000000 3.457462 3.410489 5.992710 5.934367 2.218405 2.794246 3.514239 2.868421 3.269887 1.104688 4.044732 2.889066 4.829510 3.941844 2.737213 2.873001 5.285725 3.999156 5.463772 3.843341 3.688055 3.865719 4.227328 2.831076 1.787917 0.000000 3.914499 4.863932 5.967281 5.375768 2.205346 2.945128 2.693596 3.498504 2.794886 1.102817 2.718983 3.791494 4.246557 2.764651 4.050467 4.239691 3.724366 4.795769 5.072077 3.876652 2.758865 4.356797 3.881261 2.468807 1.787796 1.788318 0.000000 4.390699 6.483053 3.101856 2.754702 3.528293 3.974000 2.186616 4.072231 4.345939 4.714416 2.530388 5.372141 1.105348 3.554431 5.517217 5.960162 2.763967 6.401582 2.109511 3.452829 2.670683 3.714064 4.848773 5.269468 4.949319 5.653306 4.792447 0.000000 3.668518 5.220041 2.435910 3.329877 2.769843 2.903332 2.230540 2.929595 3.791556 4.272747 3.060084 4.030938 1.102093 3.661117 4.189877 4.518017 3.993908 5.091823 2.161146 2.142742 3.061651 2.266792 4.206513 4.757081 4.661874 4.970869 4.663287 1.775665 0.000000 6.285207 7.434039 6.777606 6.352740 3.962368 3.537859 3.527205 5.466431 2.230177 4.213976 2.124352 4.789110 4.407490 1.099451 6.270906 5.952042 2.710805 5.101034 5.825561 3.799160 4.200048 5.704713 2.504640 2.628773 5.036983 4.790073 3.483344 4.252537 4.585096 0.000000 4.636075 2.681688 6.311448 7.469440 4.013598 3.544598 5.525052 3.534223 4.669575 4.312140 6.312559 2.157410 6.046832 5.972024 2.191052 1.096164 7.798843 2.733129 6.566584 4.021649 6.102992 3.825857 4.977259 4.608565 4.886039 3.607510 5.139338 7.027926 5.526570 6.874037 0.000000 5.534676 7.740257 5.050216 3.801528 4.365224 4.902860 2.851297 5.380900 4.644113 4.980289 2.190336 6.429240 2.930324 3.294720 6.783881 7.168565 1.107369 7.346034 3.773524 4.745481 2.923059 5.395247 5.226765 5.336116 5.169784 6.020015 4.598168 2.172527 3.752491 3.549907 8.259314 0.000000 6.430071 8.296896 6.498438 5.389596 4.721215 4.963303 3.539672 6.069449 4.160740 4.994710 2.181788 6.441378 4.151665 2.646297 7.260762 7.378808 1.103802 7.104787 5.264062 5.036496 3.749290 6.259552 4.652821 4.639740 5.395976 5.909856 4.274284 3.581685 4.779006 2.372827 8.420073 1.787598 0.000000 5.321702 7.446900 5.829849 4.289687 4.150337 4.946327 2.894778 5.328765 4.541627 4.184118 2.170430 6.387023 3.749263 3.207866 6.597236 7.035942 1.107802 7.358003 4.470841 5.183334 2.568403 5.698152 5.352622 4.883994 4.241354 5.224805 3.578315 3.442251 4.658365 3.426657 8.098099 1.769487 1.790954 0.000000 6.274176 5.639144 6.772730 7.896351 4.374976 2.855963 5.327812 4.828465 3.110401 5.131933 5.362272 2.169088 5.644458 4.488913 4.519661 3.256641 6.797188 1.107817 6.801228 2.839039 6.330222 4.699542 2.554274 3.455913 6.135224 4.846049 5.394932 6.202660 4.881475 5.041281 3.548207 7.243823 7.038041 7.500349 0.000000 6.288064 4.932054 7.418284 8.563984 4.762914 3.548411 6.073426 4.928457 4.048674 5.165256 6.343516 2.173783 6.590634 5.550458 4.078653 2.616193 7.844769 1.102438 7.536797 3.900372 6.914154 5.030917 3.832493 3.982336 6.077431 4.530620 5.603006 7.339578 5.915330 6.186985 2.376868 8.383879 8.187163 8.364868 1.791494 0.000000 6.308381 5.552404 7.528571 8.254667 4.252851 2.936661 5.376330 4.975430 2.747874 4.454051 5.259658 2.176988 6.151142 4.236309 4.516718 3.230247 6.685113 1.106324 7.321522 3.518785 6.229446 5.237382 2.471353 2.473540 5.508949 3.943528 4.554425 6.739984 5.652062 4.691335 3.470088 7.367593 6.863531 7.208939 1.772581 1.789168 0.000000 1.001574 2.054869 3.835658 4.153516 3.201429 4.415958 3.945766 1.977992 5.696626 3.433543 5.386821 4.569167 4.325955 6.031847 2.316705 3.771093 6.357289 6.054407 3.857168 4.755637 3.712820 2.632609 6.581529 5.886750 2.915228 3.657991 4.466718 5.373012 4.528598 7.099621 4.438369 6.524897 7.365972 6.223777 6.625106 6.377384 6.595563 0.000000 3.396595 5.299081 0.995653 2.395983 4.751109 5.619128 4.339010 3.846834 6.826092 5.882331 5.690444 6.320448 3.282110 6.676355 4.999507 6.056072 6.201336 7.653648 1.965433 5.154083 4.295277 3.222469 7.439861 7.568474 5.623483 6.557535 6.591943 3.897324 3.421560 7.652324 6.876094 5.696823 7.225098 6.390845 7.662723 8.188228 8.375789 3.902581 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,10,14,9,16,13,11,12,6,7,15,19,8,5,2,3,4,1/CRV:4.3,6.3,8.3,9.3,12.3,13.3,16.1,18.1/rA:39OO1OO1CCCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s5;s7;s6;s7;s9s11;s2s8;s12s15;s11;s12;s3s4s13;s6;s7;s8;s9;s9;s10;s10;s10;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4647543 0.3678068 0.2500310 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= 11935 NPrTT= 60490 LenC2= 11058 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.911849035084 -883.051757912328 -0.139908877244 -883.120265236667 -0.068507324339 -882.465498325630 0.654766911037 -883.302683449162 -0.837185123532 -883.346834123346 -0.044150674184 -883.351072191671 -0.004238068325 -883.351644030049 -0.000571838377 -883.351692940775 -0.000048910726 -883.351700879204 -0.000007938429 -883.352156842945 -0.000455963741 -883.352157665565 -0.000000822620 -883.352157330482 0.000000335083 -883.352157859063 -0.000000528581 -883.352157890939 -0.000000031876 -883.352157892679 -0.000000001740 -883.352157893083 -0.000000000404 -883.352157893161 -0.000000000079 -883.352157893178 -0.000000000017 -883.352157893 19 8.790359714839e+02 -5.181815630820e+03 1.859445403928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.45D+02 1.30D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.59D+02 3.05D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.42D-01 5.29D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.15D-04 8.66D-04. 71 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.05D-08 1.36D-05. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.22D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 8.14D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.768 4.584 191.488 -12.275 -10.911 127.974 308.018 21.414 370.182 -33.562 -50.974 245.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3880.600S 2017-10-18T00:57:31.000+02:00 -18.80471 -18.76486 -18.75846 -18.75275 -10.03212 -9.99038 -9.95341 -9.95203 -9.93034 -9.92929 -9.91838 -9.91826 -9.91710 -9.91463 -9.91431 -9.91431 -9.90250 -9.89275 -9.88007 -1.00887 -0.96284 -0.92944 -0.91899 -0.80204 -0.76046 -0.72181 -0.70906 -0.68907 -0.66352 -0.62787 -0.62520 -0.61261 -0.57317 -0.54366 -0.53188 -0.52139 -0.48090 -0.46927 -0.45763 -0.44218 -0.43249 -0.42561 -0.41657 -0.40817 -0.40505 -0.40107 -0.38769 -0.38667 -0.37690 -0.37421 -0.36826 -0.36498 -0.35477 -0.34803 -0.33977 -0.33845 -0.33511 -0.33142 -0.32664 -0.31770 -0.31623 -0.29738 -0.28774 -0.28030 -0.27199 -0.26666 -0.24357 -0.22783 -0.22085 -0.21316 -0.21127 -0.10126 -0.04605 -0.01899 0.00298 0.04380 0.06010 0.06694 0.08023 0.08998 0.09278 0.10209 0.10424 0.10746 0.11104 0.11829 0.12203 0.12777 0.13597 0.13903 0.14354 0.15028 0.15323 0.15739 0.16043 0.16520 0.17095 0.17370 0.17660 0.18654 0.18877 0.19356 0.20600 0.21251 0.21482 0.21702 0.23102 0.23291 0.24000 0.25096 0.25698 0.25934 0.27570 0.28019 0.29129 0.29733 0.30319 0.31043 0.31532 0.32358 0.33516 0.34501 0.35395 0.35898 0.36259 0.37089 0.38826 0.39209 0.39729 0.39952 0.40426 0.41933 0.43020 0.43257 0.44792 0.45422 0.46375 0.46674 0.46879 0.48143 0.49268 0.49748 0.50250 0.50993 0.51639 0.53314 0.54741 0.55420 0.55478 0.57319 0.58431 0.58859 0.59716 0.62058 0.63862 0.64476 0.66437 0.67145 0.71449 0.72145 0.74873 0.75136 0.77990 0.80004 0.80794 0.81216 0.82496 0.84121 0.84480 0.86288 0.88046 0.89455 0.91221 0.92051 0.93749 0.95014 0.96471 0.97071 0.98294 1.00050 1.00607 1.02280 1.02837 1.03824 1.06470 1.06634 1.08035 1.08782 1.09964 1.11158 1.12584 1.14021 1.15612 1.17707 1.18682 1.20220 1.22690 1.24879 1.26481 1.30990 1.31166 1.33400 1.35891 1.40277 1.42430 1.50428 1.54517 1.67001 1.69046 1.72641 1.81551 22.33858 22.43496 22.48399 22.52532 22.58026 22.60024 22.61872 22.64331 22.65524 22.66420 22.69679 22.70435 22.71940 22.74310 22.75748 41.47366 41.54049 41.54904 41.56889 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 O O O O 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 -0.468833 -0.243480 -0.423863 -0.222438 0.332044 -0.283141 -0.200724 -0.244331 -0.473370 -0.826220 0.409673 0.483095 -0.582908 -0.430573 0.100436 -0.537241 -0.833231 -0.842452 0.217073 0.236574 0.275641 0.263723 0.220827 0.230358 0.256460 0.222780 0.240426 0.246572 0.242677 0.216351 0.260880 0.225017 0.226336 0.235636 0.237395 0.241363 0.245154 0.368022 0.378293 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 O O O O C C C C C C C C C C C C C C C -0.100811 -0.243480 -0.045570 -0.222438 0.332044 -0.046567 0.074917 0.019392 -0.022185 -0.106554 0.409673 0.483095 -0.093660 -0.214222 0.100436 -0.276361 -0.146242 -0.118539 0.217073 0.00000 1.02913140e+00 1.67951211e+00 -1.07477364e+00 1.85767814e+02 4.58410050e+00 1.91488323e+02 -1.22745753e+01 -1.09111003e+01 1.27974015e+02 -10.3507 0.0004 0.0007 0.0008 7.9936 14.4129 48.1611 67.9501 76.4053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1539 67.9368 76.3989 82.8706 103.7929 145.0643 152.7939 156.8886 172.6101 188.1934 192.6740 232.9567 245.6988 253.1244 277.3380 292.5559 298.9815 318.4027 337.0000 356.6571 379.9522 405.2129 420.3416 426.8546 459.1134 487.9915 500.2850 549.5884 567.1538 577.8953 593.1434 603.9805 626.6385 652.7681 685.1352 687.0139 764.8908 801.1746 814.1966 844.3869 861.4669 884.2652 918.0233 931.8448 937.8967 959.0177 973.1717 986.2695 1004.0375 1026.0506 1031.8797 1038.5959 1050.1250 1060.0857 1064.0634 1093.5423 1109.0821 1152.8359 1163.1230 1173.1411 1175.7288 1201.5854 1217.1885 1229.5940 1256.2117 1264.9127 1266.2593 1290.4515 1291.5747 1304.0095 1322.4586 1331.5775 1344.6693 1345.8193 1356.3536 1370.2212 1389.6144 1391.1048 1402.5295 1451.4382 1451.7531 1460.2265 1466.4477 1468.1788 1471.1208 1484.9908 1491.7013 1574.0957 1628.7405 1670.3889 1693.5757 2905.1076 2930.8489 2951.1255 2965.6396 2971.1474 2988.9079 2992.0602 3010.1507 3014.8249 3036.2716 3045.2406 3078.6779 3080.2217 3085.9851 3092.5137 3093.7650 3098.2542 3136.6066 3386.3180 3516.4209 5.2219 6.4941 9.0107 2.8345 6.6864 1.6538 1.5991 3.1838 4.5375 3.4939 1.3562 2.8780 1.9256 1.5426 3.0161 2.8895 2.0543 5.2881 4.4694 3.7253 3.3373 3.1130 3.4381 3.2202 4.3756 1.8410 1.5431 3.7459 3.4609 2.9789 2.9791 1.6489 4.3932 3.0426 4.2282 3.1779 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