Gaussian 09 GINC-KIMIK2031 CBGUSER 000250125 EM64L-G09RevD.01 10-Feb-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,3,11,5,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,14.3,15.1/rA:36OO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4937.inp" -scrdir="/scratch/" chk=000250125.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 000250125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 10 11 10 5 6 8 17 6 7 9 18 7 10 19 20 21 22 23 9 24 25 12 13 26 14 27 28 15 29 30 16 31 32 16 33 34 35 36 1.3705 1.478 1.211 1.5748 1.5634 1.5317 1.0921 1.565 1.5628 1.5325 1.092 1.5593 1.5099 1.1126 1.0988 1.0948 1.0982 1.103 1.3462 1.07 1.0703 1.5304 1.5312 1.1134 1.5326 1.1096 1.1077 1.5343 1.1074 1.1082 1.5348 1.1085 1.1052 1.5344 1.1051 1.1092 1.1062 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 10 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 20 4 4 4 5 5 22 3 3 9 4 4 8 1 1 2 1 1 1 12 12 13 11 11 11 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 16 16 33 14 14 14 15 15 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 6 8 17 8 17 17 7 9 18 9 18 18 7 10 19 10 19 19 4 20 21 20 21 21 5 22 23 22 23 23 9 24 24 8 25 25 2 5 5 12 13 26 13 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 15 35 36 35 36 36 118.5416 100.7992 105.1017 114.7781 100.1769 117.2758 116.4423 100.6903 100.0291 116.7846 106.1076 114.7598 116.2984 103.0599 110.2265 110.4431 111.8072 111.5045 109.6522 93.1257 113.8528 113.755 113.8908 113.8645 107.9877 103.1751 112.0801 110.6149 111.6755 111.8673 107.4801 107.5478 122.2943 130.1527 107.6116 122.4266 129.9544 121.8949 108.5529 129.5519 109.5307 103.3476 106.4828 114.1579 110.9315 111.8231 112.381 109.3471 108.8184 110.2011 110.0405 105.8322 112.3883 108.6779 109.3385 110.1561 109.5393 106.566 111.204 109.2483 109.9639 109.5648 110.2855 106.4537 111.5281 109.9172 108.9462 110.2928 109.5324 106.4851 110.5806 110.0449 109.9779 110.0895 109.9395 106.1137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 11 11 10 10 10 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 3 3 24 24 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 5 12 13 26 7 10 19 7 10 19 7 10 19 4 20 21 4 20 21 4 20 21 9 24 9 24 9 24 3 20 21 3 20 21 3 20 21 5 22 23 5 22 23 5 22 23 8 25 8 25 8 25 4 22 23 4 22 23 4 22 23 1 2 1 2 1 2 4 25 4 25 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 16 33 34 16 33 34 16 33 34 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 1.6381 -178.5415 75.6149 -162.3487 -44.4026 -35.56 83.9043 -154.7738 68.1956 -172.3401 -51.0182 -162.5654 -43.1011 78.2208 57.0646 -60.8154 174.886 -50.616 -168.496 67.2054 -177.5983 64.5217 -59.7769 -70.4278 108.8226 33.7903 -146.9593 161.3275 -19.4221 -58.0337 59.8145 -175.7634 50.6358 168.484 -67.0939 177.0253 -65.1266 59.2956 37.5764 157.8624 -82.2091 -66.25 54.036 173.9646 163.8819 -75.8322 44.0964 -33.9808 146.9116 70.3279 -108.7797 -160.6979 20.1945 -1.2246 -121.7873 117.6952 -119.5895 119.8479 -0.6696 117.2503 -3.3123 -123.8298 101.3879 -78.8098 -144.6076 35.1946 -20.4039 159.3984 0.1505 179.1678 -179.0206 -0.0032 66.8493 -55.8603 -171.0195 -48.4641 -171.1737 73.6671 -175.8927 61.3977 -53.7615 -70.9536 166.8623 50.911 47.9276 -74.2564 169.7923 174.8964 52.7123 -63.2389 53.0895 -67.9699 175.5405 175.3166 54.2572 -62.2324 -68.346 170.5946 54.105 -52.1876 -174.8358 68.8376 69.1549 -53.4933 -169.82 -173.938 63.4139 -52.9128 -57.7804 64.0606 -179.3883 63.0932 -175.0658 -58.5147 179.9546 -58.2044 58.3467 57.4018 -64.413 179.0323 179.8344 58.0197 -58.535 -63.281 174.9043 58.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8586 LenP2D= 28315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.83D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00497 0.00504 0.00522 0.00583 0.00959 0.01034 0.01578 0.01606 0.01880 0.01973 0.02353 0.02418 0.02517 0.03210 0.03619 0.03826 0.03839 0.04119 0.04183 0.04277 0.04293 0.04532 0.04646 0.04815 0.04824 0.04835 0.04886 0.05216 0.05320 0.05458 0.05500 0.05681 0.05807 0.06113 0.06478 0.06589 0.06749 0.07418 0.07598 0.07745 0.07973 0.08033 0.08086 0.08124 0.08289 0.08325 0.09301 0.09435 0.11110 0.11590 0.12024 0.12081 0.12901 0.14006 0.14627 0.15725 0.15837 0.16947 0.18374 0.21270 0.21461 0.22029 0.23291 0.24118 0.24867 0.25319 0.25552 0.26660 0.26767 0.27785 0.27961 0.28098 0.29043 0.29377 0.29493 0.29996 0.31167 0.32253 0.32519 0.32686 0.32754 0.32784 0.32803 0.32861 0.32934 0.33027 0.33070 0.33121 0.33145 0.33386 0.33855 0.33956 0.34341 0.34528 0.34625 0.35118 0.37217 0.38305 0.48601 0.49792 0.88892 RFO step: Lambda=-2.23797839D-08. 1 2 0.00094791 0.00000042 0.00000025 0.00000002 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 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 A75 A76 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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.63981 2.85534 2.37389 3.03641 2.94674 2.89506 2.07920 2.95083 2.98899 2.89839 2.07906 2.95897 2.87257 2.08166 2.08629 2.08398 2.08333 2.08617 2.58074 2.06612 2.06664 2.91417 2.90459 2.08988 2.92232 2.08824 2.09686 2.92517 2.09621 2.08954 2.92628 2.09437 2.09161 2.92554 2.09167 2.09211 2.09855 2.09204 2.04402 1.75130 1.83307 1.98339 1.76033 2.06238 2.03469 1.74377 1.75560 2.04749 1.86037 1.98814 2.03170 1.78667 1.92425 1.90606 1.97993 1.97770 1.88678 1.63557 1.98243 1.96009 1.97508 1.96741 1.92835 1.80444 1.95772 1.92084 1.95667 1.92152 1.90123 1.87152 2.17622 2.23014 1.87376 2.18132 2.22307 2.14908 1.92259 2.21105 1.90935 1.84240 1.86431 1.96524 1.92440 1.95323 1.95770 1.91046 1.87298 1.94430 1.91092 1.86374 1.95881 1.87550 1.90935 1.91258 1.93328 1.87139 1.94174 1.90531 1.91458 1.90383 1.92852 1.86823 1.94426 1.91318 1.90076 1.92643 1.90785 1.86966 1.93706 1.90660 1.92355 1.90856 1.92221 1.86432 0.02656 -3.08430 1.42332 -2.74106 -0.65949 -0.61226 1.49956 -2.71297 1.20842 -2.96295 -0.89230 -2.83112 -0.71931 1.35135 1.00895 -1.03808 3.04095 -0.87007 -2.91710 1.16193 -3.10897 1.12718 -1.07697 -1.23777 1.80055 0.57619 -2.66869 2.83293 -0.41195 -1.03380 1.01934 -3.05964 0.87071 2.92385 -1.15513 3.09224 -1.13781 1.06639 0.67082 2.78231 -1.38120 -1.14924 0.96225 3.08192 2.86896 -1.30273 0.81694 -0.58282 2.65983 1.22868 -1.81184 -2.81474 0.42791 -0.03558 -2.14779 2.01596 -2.10855 2.06244 -0.05700 2.01466 -0.09754 -2.21698 1.54829 -1.56121 -2.74293 0.43075 -0.53412 2.63956 0.00492 3.04230 -3.02922 0.00817 1.13648 -1.03094 -3.04729 -0.90629 -3.07371 1.19312 -3.10138 1.01439 -1.00196 -1.17958 2.99981 0.97363 0.90257 -1.20123 3.05578 3.08196 0.97817 -1.04801 0.94162 -1.16034 3.08082 3.09010 0.98813 -1.05389 -1.13562 3.04561 1.00358 -0.93654 -3.07382 1.16903 1.14567 -0.99162 -3.03195 -3.07628 1.06962 -0.97071 -0.97568 1.13005 -3.10991 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0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00009 -0.00003 -0.00016 -0.00017 -0.00014 0.00008 0.00000 0.00015 0.00001 -0.00007 0.00008 0.00008 0.00000 0.00015 -0.00008 -0.00007 -0.00004 -0.00011 -0.00010 -0.00008 0.00010 0.00011 0.00014 0.00022 0.00007 0.00028 0.00013 0.00003 -0.00011 0.00005 -0.00002 0.00008 -0.00003 -0.00010 0.00000 0.00000 -0.00007 0.00003 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00005 0.00008 0.00005 0.00013 0.00026 0.00000 0.00027 0.00001 0.00019 -0.00007 -0.00006 -0.00010 -0.00012 -0.00018 -0.00022 -0.00024 -0.00001 -0.00005 -0.00007 0.00150 0.00138 0.00152 0.00140 0.00131 0.00119 -0.00032 -0.00006 -0.00016 0.00010 -0.00004 -0.00007 -0.00009 -0.00015 -0.00018 -0.00020 -0.00002 -0.00005 -0.00007 0.00007 0.00009 0.00006 0.00017 0.00020 0.00016 0.00002 0.00004 0.00001 0.00011 0.00011 0.00007 0.00013 0.00013 0.00009 0.00021 0.00020 0.00017 -0.00011 -0.00007 -0.00012 -0.00012 -0.00008 -0.00012 -0.00014 -0.00010 -0.00015 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00004 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00005 0.00001 0.00000 2.63994 2.85526 2.37387 3.03626 2.94668 2.89511 2.07922 2.95086 2.98891 2.89839 2.07906 2.95915 2.87252 2.08165 2.08627 2.08396 2.08332 2.08617 2.58074 2.06611 2.06663 2.91419 2.90466 2.08988 2.92233 2.08824 2.09685 2.92514 2.09623 2.08953 2.92627 2.09437 2.09160 2.92553 2.09167 2.09211 2.09855 2.09204 2.04403 1.75138 1.83311 1.98353 1.76024 2.06227 2.03464 1.74380 1.75561 2.04754 1.86028 1.98814 2.03169 1.78667 1.92440 1.90614 1.97980 1.97761 1.88679 1.63560 1.98235 1.96004 1.97508 1.96744 1.92840 1.80441 1.95778 1.92081 1.95664 1.92151 1.90128 1.87154 2.17617 2.23015 1.87376 2.18131 2.22311 2.14901 1.92264 2.21108 1.90943 1.84249 1.86431 1.96515 1.92434 1.95321 1.95765 1.91048 1.87292 1.94434 1.91094 1.86378 1.95879 1.87551 1.90940 1.91256 1.93325 1.87140 1.94172 1.90534 1.91460 1.90382 1.92849 1.86824 1.94422 1.91321 1.90076 1.92640 1.90786 1.86968 1.93705 1.90662 1.92355 1.90858 1.92216 1.86434 0.02665 -3.08433 1.42316 -2.74123 -0.65963 -0.61218 1.49956 -2.71282 1.20843 -2.96302 -0.89221 -2.83104 -0.71931 1.35150 1.00888 -1.03814 3.04091 -0.87018 -2.91721 1.16185 -3.10887 1.12729 -1.07684 -1.23755 1.80061 0.57647 -2.66855 2.83296 -0.41206 -1.03375 1.01932 -3.05956 0.87068 2.92374 -1.15514 3.09223 -1.13789 1.06642 0.67082 2.78228 -1.38115 -1.14924 0.96222 3.08197 2.86904 -1.30268 0.81707 -0.58257 2.65983 1.22895 -1.81183 -2.81455 0.42785 -0.03565 -2.14789 2.01584 -2.10873 2.06222 -0.05724 2.01465 -0.09760 -2.21706 1.54979 -1.55983 -2.74141 0.43215 -0.53281 2.64075 0.00460 3.04224 -3.02938 0.00827 1.13644 -1.03101 -3.04738 -0.90644 -3.07389 1.19292 -3.10140 1.01434 -1.00203 -1.17952 2.99990 0.97369 0.90274 -1.20103 3.05594 3.08198 0.97821 -1.04800 0.94173 -1.16023 3.08089 3.09023 0.98826 -1.05380 -1.13541 3.04581 1.00375 -0.93665 -3.07390 1.16891 1.14555 -0.99170 -3.03207 -3.07642 1.06952 -0.97085 -0.97573 1.13005 -3.10988 1.12713 -3.05028 -1.00702 -3.10686 -1.00109 1.04217 0.97279 -1.13183 3.10775 3.10243 0.99781 -1.04580 -1.12861 3.04996 1.00635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.003668 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.471353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 10 11 10 5 6 8 17 6 7 9 18 7 10 19 20 21 22 23 9 24 25 12 13 26 14 27 28 15 29 30 16 31 32 16 33 34 35 36 1.3969 1.511 1.2562 1.6068 1.5593 1.532 1.1003 1.5615 1.5817 1.5338 1.1002 1.5658 1.5201 1.1016 1.104 1.1028 1.1024 1.104 1.3657 1.0933 1.0936 1.5421 1.537 1.1059 1.5464 1.105 1.1096 1.5479 1.1093 1.1057 1.5485 1.1083 1.1068 1.5481 1.1069 1.1071 1.1105 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 10 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 20 4 4 4 5 5 22 3 3 9 4 4 8 1 1 2 1 1 1 12 12 13 11 11 11 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 13 13 13 16 16 33 14 14 14 15 15 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 6 8 17 8 17 17 7 9 18 9 18 18 7 10 19 10 19 19 4 20 21 20 21 21 5 22 23 22 23 23 9 24 24 8 25 25 2 5 5 12 13 26 13 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 15 35 36 35 36 36 117.1137 100.3419 105.0272 113.6397 100.8597 118.1656 116.579 99.9105 100.5882 117.3127 106.5915 113.9119 116.4078 102.3686 110.2512 109.2091 113.4417 113.3139 108.1045 93.7111 113.5846 112.3047 113.164 112.7244 110.4861 103.3869 112.1688 110.0562 112.1088 110.0952 108.9326 107.2303 124.6884 127.7773 107.3585 124.9806 127.3726 123.1332 110.1562 126.684 109.3977 105.5616 106.817 112.6 110.2598 111.9117 112.1679 109.4612 107.3137 111.4005 109.4877 106.7846 112.2316 107.4581 109.3978 109.5829 110.7686 107.2229 111.2533 109.1665 109.6973 109.0812 110.4961 107.0416 111.3977 109.6174 108.9057 110.3765 109.3115 107.1236 110.9856 109.2402 110.2114 109.3522 110.1346 106.8179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 11 11 10 10 10 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 3 3 24 24 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 5 12 13 26 7 10 19 7 10 19 7 10 19 4 20 21 4 20 21 4 20 21 9 24 9 24 9 24 3 20 21 3 20 21 3 20 21 5 22 23 5 22 23 5 22 23 8 25 8 25 8 25 4 22 23 4 22 23 4 22 23 1 2 1 2 1 2 4 25 4 25 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 16 33 34 16 33 34 16 33 34 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 14 35 1.5221 -176.7171 81.5505 -157.0514 -37.7862 -35.0798 85.9183 -155.442 69.2372 -169.7647 -51.1249 -162.2112 -41.2131 77.4266 57.8089 -59.4773 174.2339 -49.8515 -167.1377 66.5736 -178.1311 64.5827 -61.7061 -70.9188 103.1637 33.0131 -152.9044 162.3148 -23.6028 -59.2323 58.4037 -175.3046 49.888 167.524 -66.1842 177.1721 -65.1918 61.0999 38.4353 159.4149 -79.1368 -65.8467 55.1329 176.5812 164.3795 -74.6409 46.8074 -33.3934 152.3972 70.3984 -103.811 -161.273 24.5176 -2.0389 -123.0591 115.506 -120.8108 118.169 -3.266 115.4313 -5.5889 -127.0239 88.7104 -89.4509 -157.1584 24.6803 -30.6029 151.2358 0.2817 174.3109 -173.5614 0.4678 65.1156 -59.0686 -174.597 -51.9265 -176.1107 68.3609 -177.6957 58.1201 -57.4083 -67.5852 171.8763 55.7849 51.7132 -68.8253 175.0833 176.5834 56.0449 -60.0465 53.951 -66.4826 176.518 177.0495 56.6159 -60.3835 -65.066 174.5004 57.5011 -53.6597 -176.1172 66.9804 65.6418 -56.8156 -173.718 -176.2576 61.285 -55.6175 -55.9026 64.7472 -178.1847 64.5813 -174.7689 -57.7008 -178.008 -57.3581 59.71 55.7345 -64.849 178.0612 177.7539 57.1704 -59.9193 -64.6672 174.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,3,11,5,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,14.3,15.1/rA:36OO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258019 0.000000 3.291251 3.240935 0.000000 4.702354 3.844046 2.271667 0.000000 2.339872 2.464790 1.574825 2.446401 0.000000 4.249447 3.273670 1.563419 1.565042 2.418055 0.000000 3.636999 2.989973 2.453845 1.562848 1.559319 2.408171 0.000000 4.444610 4.628065 1.531684 2.325767 2.466376 2.374143 2.869986 0.000000 5.142742 4.894400 2.324130 1.532518 2.857287 2.373467 2.473884 1.346173 0.000000 1.370496 1.211014 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0.000000 2.721864 2.742039 4.262937 5.772069 4.168409 4.617980 5.250794 5.759181 6.500099 2.920052 2.175950 1.105049 3.507726 2.204460 3.987923 3.523078 3.690398 6.527231 4.741487 3.983770 5.193450 6.157286 5.059317 6.287878 7.585817 2.505813 0.000000 3.434568 3.996859 5.787655 7.382191 5.482042 6.327944 6.655037 7.213817 8.040072 4.119150 2.151243 1.109613 2.844924 2.183472 3.404344 2.836241 5.147265 8.168619 5.816930 5.719147 6.939269 7.433804 6.434139 7.609707 9.104626 2.470006 1.777793 0.000000 3.385938 4.818297 6.538267 8.104170 5.754032 7.453864 6.991823 7.701031 8.549119 4.538731 2.148486 2.849910 1.109267 3.414115 2.185771 2.846098 6.055470 8.983394 5.622205 7.053320 8.271880 7.427561 6.895243 7.920452 9.490637 2.483866 3.844694 2.684507 0.000000 2.614131 4.384630 5.741704 7.160134 4.715733 6.801114 5.911733 6.686735 7.464749 3.790141 2.171195 3.508289 1.105739 3.983878 2.198320 3.520655 5.466402 8.067412 4.336377 6.580381 7.715656 6.142515 5.960237 6.862956 8.303855 2.537783 4.326912 3.845677 1.783108 0.000000 2.743386 4.211501 3.837034 5.992466 4.157636 4.866995 5.634923 4.967007 6.113637 3.553934 2.855385 2.178333 3.391844 1.108294 2.822096 2.179063 2.866623 6.981882 4.288699 4.791273 5.277604 6.381116 5.931382 5.059382 7.123182 3.858489 2.514253 3.093653 4.084425 4.202435 0.000000 4.047215 5.078229 5.330886 7.355853 5.673908 6.063925 7.045366 6.568098 7.651242 4.792653 3.514702 2.184104 3.995675 1.106830 3.515986 2.196187 4.353105 8.250378 5.943210 5.761748 6.357889 7.883586 7.151712 6.718913 8.696060 4.349291 2.545523 2.500259 4.244934 5.034509 1.781121 0.000000 3.984961 6.135551 6.600845 8.513569 6.106160 7.882799 7.568998 7.423101 8.512888 5.381226 3.510960 3.991314 2.184428 3.515064 1.106865 2.194343 5.963189 9.540320 5.641092 7.811960 8.574248 7.887258 7.830630 7.288765 9.355577 4.363224 5.035267 4.230118 2.497348 2.542408 3.833654 4.363104 0.000000 2.688513 4.992612 4.889021 6.858279 4.513288 6.249524 6.031995 5.649169 6.768073 4.032607 2.854281 3.394086 2.175384 2.825668 1.107098 2.180820 4.275831 7.914852 4.033540 6.310282 6.921264 6.383322 6.429807 5.516021 7.611901 3.869333 4.215389 4.079344 3.091376 2.495411 2.644133 3.836816 1.781129 0.000000 4.349274 5.950764 6.727338 8.734615 6.568695 7.721920 8.024939 7.862047 8.968775 5.547104 3.381050 2.830714 2.836565 2.182766 2.183878 1.110504 5.877403 9.694896 6.507130 7.433320 8.250517 8.643032 8.113704 7.891324 9.957796 4.208772 3.847711 2.660558 2.674907 3.853577 3.093097 2.510137 2.508509 3.094880 0.000000 4.383695 6.287642 6.124903 8.318179 6.245288 7.313416 7.794366 7.019171 8.262829 5.595108 4.000971 3.515318 3.517341 2.192723 2.191395 1.107062 5.179179 9.352088 6.051220 7.272300 7.721137 8.370128 8.116860 6.837859 9.184915 5.047859 4.369425 3.843882 3.852394 4.363270 2.504539 2.538366 2.536388 2.505722 1.780508 0.000000 1.1651617 0.2796280 0.2646132 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9316 NPrTT= 46756 LenC2= 8574 LenP2D= 28242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.91D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.625501842025 -694.660192821000 -0.034690978976 -694.905146155356 -0.244953334355 -694.887776138428 0.017370016928 -694.983520366029 -0.095744227601 -694.988188767867 -0.004668401838 -694.988502204868 -0.000313437001 -694.988527487393 -0.000025282525 -694.988528426443 -0.000000939050 -694.988717444657 -0.000189018213 -694.988718037467 -0.000000592811 -694.988717835057 0.000000202410 -694.988718119253 -0.000000284195 -694.988718132307 -0.000000013054 -694.988718132907 -0.000000000600 -694.988718133075 -0.000000000168 -694.988718133054 0.000000000021 -694.988718133 17 6.920392996225e+02 -3.918819796742e+03 1.381835709181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89939200e-01 5.20976008e-01 1.06983892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 -0.006496301 0.021152096 0.003659583 0.009205357 -0.068236732 -0.004082215 0.010095861 -0.002892438 0.003316830 -0.000050260 -0.000486827 0.007632216 0.000038746 0.004251405 -0.008862815 -0.003288988 -0.001074690 -0.004758496 0.002470601 -0.002368074 -0.004857760 -0.012029246 -0.006752455 0.008515904 0.005794525 -0.014727335 -0.005177790 0.000716860 0.055580917 -0.000841236 -0.003489289 -0.004668187 -0.009691709 0.002782753 -0.010530907 0.003828422 -0.005572239 -0.000634042 -0.007579057 0.001053914 0.000050380 0.006134460 -0.000075717 0.007028202 -0.000110546 -0.001737088 0.005284436 0.005732497 -0.004156223 0.001066851 0.003521162 0.004272466 -0.002371838 -0.002457188 -0.000853861 -0.007960161 0.003387269 -0.003062958 -0.002275226 -0.003545089 0.004230696 0.003729281 0.004084522 0.001089970 0.002631315 -0.001810611 -0.001721219 -0.001456946 0.001682764 -0.000212099 0.016378340 0.004785757 0.011807119 0.011684340 -0.003892341 -0.002407279 0.001382248 0.003590280 -0.002234734 0.000770430 -0.002205399 -0.001689115 0.001037864 -0.001175868 -0.001138397 -0.001007650 0.001207638 0.000404643 -0.002646727 0.000320651 -0.000410570 0.001054941 -0.000414134 0.000044484 -0.001273634 0.000777984 -0.001046704 0.000563381 -0.001069444 -0.000620046 -0.001130163 0.000584478 -0.001553065 -0.002228839 -0.001153467 -0.000162594 0.001076445 0.000922748 0.068236732 0.009916082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.998139206800 -694.998162521726 -0.000023314926 -694.998162534888 -0.000000013162 -694.998162544795 -0.000000009907 -694.998162560414 -0.000000015620 -694.998162561870 -0.000000001455 -694.998162561885 -0.000000000015 -694.998162561915 -0.000000000030 -694.998162562 8 6.914107273469e+02 -3.897366646617e+03 1.371501800391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 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 -18.794602 -18.752308 -10.018514 -9.953054 -9.914706 -9.913735 -9.905013 -9.896893 -9.896408 -9.895545 -9.893547 -9.892672 -9.889487 -9.889261 -9.889024 -9.888248 -0.995806 -0.919504 -0.803457 -0.752233 -0.692810 -0.671016 -0.668116 -0.650038 -0.628592 -0.576685 -0.549747 -0.536026 -0.508361 -0.502415 -0.466132 -0.462243 -0.456284 -0.441036 -0.431781 -0.420819 -0.402827 -0.397338 -0.385876 -0.370666 -0.356175 -0.349993 -0.344876 -0.337166 -0.334240 -0.331670 -0.315290 -0.307885 -0.306073 -0.300944 -0.295532 -0.295023 -0.285067 -0.274074 -0.271360 -0.267853 -0.260309 -0.243426 -0.221395 -0.206099 -0.044186 -0.020833 0.057842 0.083501 0.095388 0.098356 0.106683 0.108613 0.112354 0.116731 0.121934 0.122329 0.125321 0.132856 0.139385 0.141050 0.148942 0.150134 0.167270 0.172307 0.178966 0.179971 0.181878 0.185789 0.190182 0.195893 0.201192 0.208924 0.212468 0.215225 0.216597 0.218118 0.225593 0.232573 0.235213 0.239202 0.257531 0.272299 0.277715 0.291904 0.294106 0.302440 0.302753 0.304923 0.308548 0.316967 0.326309 0.330898 0.336887 0.345946 0.348492 0.357751 0.369216 0.376163 0.390376 0.394357 0.415558 0.421382 0.427556 0.431218 0.435415 0.449048 0.449953 0.453615 0.466482 0.471845 0.480339 0.488786 0.498610 0.510096 0.521421 0.533074 0.550692 0.551902 0.568080 0.594169 0.597923 0.620312 0.653303 0.662341 0.676202 0.711355 0.742365 0.785031 0.793907 0.812766 0.854626 0.857070 0.892219 0.904819 0.914246 0.922587 0.956460 0.968580 0.982577 0.997378 1.016312 1.036774 1.051041 1.059512 1.085405 1.090928 1.114538 1.125132 1.144994 1.150273 1.162095 1.171387 1.186144 1.193610 1.204673 1.215264 1.223781 1.262067 1.290847 1.302392 1.310178 1.356575 1.394829 1.405683 1.422267 1.507945 1.724220 1.804432 22.385614 22.457950 22.487877 22.572113 22.582678 22.600708 22.613344 22.643244 22.653668 22.664036 22.673654 22.678641 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.29759 0.51520 0.28300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.289952 -0.249803 -0.258254 -0.202887 -0.241272 -0.525037 -0.500809 -0.220929 -0.224308 0.230538 0.003677 -0.450023 -0.436599 -0.381370 -0.394465 -0.384572 0.250267 0.240859 0.271564 0.249228 0.246492 0.221081 0.264111 0.239602 0.238437 0.244058 0.243480 0.200331 0.193991 0.215752 0.202894 0.199269 0.197902 0.216085 0.188859 0.201798 0.00000 -3.54952086e-01 5.52500113e-01 1.88528095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9022 1.4043 0.4792 1.7366 -86.9591 -99.7611 -96.6793 2.0220 -1.6863 -2.5244 7.5074 -5.2946 -2.2128 2.0220 -1.6863 -2.5244 14.6819 -12.5311 25.8441 9.7587 -14.8844 -8.3054 4.1072 -6.2846 18.2521 -1.9235 -4441.1536 -697.2253 -756.9825 45.1873 124.3071 33.8133 -62.9478 161.4416 -66.4609 -852.1554 -900.2149 -244.6630 -25.9479 58.7886 3.9525 0 -694.9981626 5.174E-9 1.577E-5 5.5815896,-3.9364184,-1.6451712,1.50328,-1.253735,-1.8768195 C01 [X(C14H20O2)] -0.3549521 0.5525001 0.1885281 @ -0.000054510 -0.000002275 -0.000008212 -0.000012027 0.000025760 0.000004249 -0.000026389 -0.000004201 -0.000047222 -0.000000464 -0.000014689 -0.000004370 -0.000039628 0.000003349 0.000055614 0.000005231 0.000007446 0.000013711 0.000038304 -0.000007818 -0.000024480 0.000018970 -0.000006778 0.000014865 -0.000010903 0.000011207 -0.000031973 0.000072391 -0.000040883 -0.000007907 0.000037831 0.000019752 0.000009659 -0.000008868 -0.000015613 0.000009187 -0.000007413 0.000002119 0.000002478 0.000004871 0.000011143 0.000002199 0.000006512 0.000003744 -0.000003850 -0.000006133 -0.000005550 0.000000139 0.000006309 -0.000001642 0.000007530 -0.000002913 -0.000002108 -0.000004396 0.000003908 -0.000001837 -0.000007251 -0.000001821 0.000006184 -0.000000098 -0.000002531 0.000003536 -0.000004445 -0.000005115 -0.000004884 -0.000000483 -0.000003514 -0.000004777 0.000003532 0.000002541 -0.000009329 -0.000006463 -0.000003165 -0.000005456 -0.000004297 -0.000000462 -0.000001615 0.000005755 -0.000001615 0.000001217 0.000003620 0.000001071 0.000008247 -0.000000641 -0.000008591 -0.000000385 0.000004911 -0.000008334 0.000000894 0.000008039 0.000000279 0.000004746 0.000002187 0.000000329 0.000008590 0.000002786 -0.000001148 0.000001856 0.000004868 -0.000000335 -0.000000085 -0.000001542 0.000001307 0.000004269 0.000005021 0.000006026 0.000005866 -0.000002720 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,3,11,5,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,14.3,15.1/rA:36OO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000250125 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,3,11,5,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,14.3,15.1/rA:36OO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5644.inp" -scrdir="/scratch/" chk=000250125-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 000250125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000101 0.064095 0.028838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.173833e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.4559339868 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,3,11,5,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,14.3,15.1/rA:36OO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334056 0.000000 3.231823 3.353905 0.000000 4.761209 3.906623 2.277078 0.000000 2.392810 2.484013 1.606801 2.469899 0.000000 4.212843 3.386163 1.559346 1.561511 2.431661 0.000000 3.760733 2.969977 2.472129 1.581706 1.565817 2.406300 0.000000 4.405125 4.715105 1.532000 2.338233 2.491048 2.383014 2.897740 0.000000 5.172227 4.964714 2.334857 1.533762 2.885041 2.381364 2.497933 1.365670 0.000000 1.396931 1.256209 2.565813 3.598074 1.520101 3.146063 2.579973 3.844215 4.313335 0.000000 1.510983 2.787817 4.541665 6.039918 3.806066 5.331202 5.034106 5.832388 6.598719 2.481622 0.000000 2.491777 3.285495 4.706406 6.396111 4.463101 5.346714 5.714848 6.113740 6.973943 3.194522 1.542114 0.000000 2.427274 4.209976 5.566175 7.183749 4.779999 6.588590 6.088858 6.656977 7.530703 3.699040 1.537041 2.561717 0.000000 3.044330 4.402152 4.751853 6.789960 4.869404 5.648116 6.304653 5.980375 7.062200 3.963385 2.563045 1.546424 2.989383 0.000000 2.995392 5.129626 5.605732 7.538381 5.164835 6.835204 6.648939 6.537174 7.615231 4.382410 2.561049 2.987493 1.547934 2.551809 0.000000 3.614132 5.428810 5.783117 7.863933 5.701186 6.884179 7.209679 6.838210 7.987672 4.844843 2.988421 2.554493 2.557618 1.548519 1.548130 0.000000 3.009252 3.558800 1.100267 3.337912 2.282586 2.293870 3.459998 2.250778 3.318811 2.741053 4.148814 4.055851 5.113833 3.846523 4.949178 4.917326 0.000000 5.703765 4.517581 3.333542 1.100190 3.463492 2.285890 2.263384 3.318183 2.250297 4.444847 6.902793 7.237724 8.109095 7.733785 8.556329 8.863679 4.355019 0.000000 2.438366 3.284438 2.227101 3.214864 1.101568 3.375921 2.242882 2.634275 3.190163 2.136554 3.934781 4.797063 4.571075 5.030518 4.821160 5.585027 2.729777 4.221289 0.000000 4.024756 2.688342 2.242322 2.239072 2.672022 1.104019 2.635272 3.390934 3.388083 2.844160 4.905541 4.840256 6.301409 5.390621 6.732255 6.713968 2.733977 2.721443 3.750346 0.000000 5.108056 4.358579 2.225541 2.232689 3.447477 1.102792 3.424607 2.687236 2.686840 4.152687 6.168310 5.974006 7.419082 6.103080 7.522147 7.403147 2.698124 2.690891 4.300344 1.813067 0.000000 4.316155 3.808641 3.265087 2.243470 2.228580 3.389037 1.102450 3.283379 2.723891 3.319304 5.632277 6.502943 6.498724 7.063067 7.064146 7.808226 4.260948 2.735204 2.418758 3.725545 4.327120 0.000000 3.904981 2.481828 3.190673 2.217691 2.204159 2.794437 1.103954 3.895848 3.468547 2.575742 4.935396 5.610467 6.113803 6.444910 6.890221 7.412915 4.055658 2.539524 3.005136 2.580550 3.825176 1.795514 0.000000 4.803431 5.533044 2.334302 3.408710 3.234371 3.405531 3.847513 1.093346 2.211301 4.528337 6.225177 6.500284 6.844904 6.130276 6.497594 6.814986 2.675698 4.351583 3.053240 4.394069 3.571568 4.073127 4.882444 0.000000 6.136107 5.954134 3.405006 2.339160 3.831704 3.404054 3.251731 2.207754 1.093618 5.303039 7.593191 8.035395 8.452140 8.093979 8.511242 8.954453 4.350158 2.681412 3.969644 4.391837 3.569297 3.159951 4.203045 2.699283 0.000000 2.114954 2.455439 4.991518 6.126290 4.047163 5.537502 4.999076 6.318036 6.892442 2.583653 1.105919 2.186846 2.203233 3.519874 3.531177 3.994451 4.784716 6.867164 4.299485 4.956025 6.446177 5.576970 4.671965 6.845696 7.870816 0.000000 2.721864 2.742038 4.262938 5.772069 4.168409 4.617980 5.250795 5.759180 6.500100 2.920052 2.175950 1.105049 3.507726 2.204460 3.987923 3.523078 3.690398 6.527231 4.741487 3.983769 5.193450 6.157286 5.059317 6.287878 7.585817 2.505813 0.000000 3.434568 3.996859 5.787656 7.382191 5.482042 6.327944 6.655037 7.213817 8.040072 4.119150 2.151242 1.109613 2.844924 2.183473 3.404344 2.836242 5.147265 8.168619 5.816930 5.719146 6.939269 7.433804 6.434139 7.609707 9.104626 2.470006 1.777793 0.000000 3.385937 4.818297 6.538267 8.104170 5.754032 7.453864 6.991823 7.701030 8.549119 4.538730 2.148485 2.849910 1.109267 3.414115 2.185771 2.846098 6.055469 8.983394 5.622205 7.053319 8.271880 7.427560 6.895242 7.920451 9.490637 2.483865 3.844694 2.684507 0.000000 2.614130 4.384630 5.741703 7.160134 4.715733 6.801114 5.911733 6.686734 7.464750 3.790141 2.171195 3.508288 1.105738 3.983878 2.198320 3.520655 5.466401 8.067412 4.336377 6.580380 7.715657 6.142515 5.960236 6.862955 8.303855 2.537783 4.326911 3.845677 1.783108 0.000000 2.743386 4.211500 3.837034 5.992466 4.157636 4.866995 5.634923 4.967007 6.113637 3.553934 2.855385 2.178333 3.391844 1.108294 2.822095 2.179064 2.866622 6.981882 4.288698 4.791272 5.277604 6.381116 5.931381 5.059381 7.123181 3.858488 2.514253 3.093654 4.084424 4.202434 0.000000 4.047216 5.078229 5.330886 7.355853 5.673908 6.063925 7.045367 6.568098 7.651243 4.792653 3.514702 2.184104 3.995675 1.106830 3.515986 2.196187 4.353105 8.250378 5.943210 5.761748 6.357889 7.883586 7.151712 6.718913 8.696061 4.349290 2.545523 2.500259 4.244934 5.034508 1.781121 0.000000 3.984960 6.135551 6.600845 8.513568 6.106159 7.882798 7.568998 7.423100 8.512888 5.381226 3.510960 3.991313 2.184427 3.515063 1.106865 2.194343 5.963188 9.540320 5.641092 7.811959 8.574248 7.887258 7.830629 7.288764 9.355576 4.363224 5.035267 4.230118 2.497348 2.542407 3.833653 4.363103 0.000000 2.688513 4.992612 4.889022 6.858279 4.513288 6.249525 6.031996 5.649169 6.768074 4.032607 2.854281 3.394085 2.175383 2.825668 1.107097 2.180820 4.275831 7.914853 4.033541 6.310282 6.921265 6.383322 6.429807 5.516021 7.611902 3.869332 4.215389 4.079344 3.091376 2.495411 2.644133 3.836816 1.781128 0.000000 4.349274 5.950764 6.727338 8.734615 6.568695 7.721920 8.024939 7.862046 8.968776 5.547104 3.381049 2.830713 2.836565 2.182766 2.183879 1.110503 5.877403 9.694896 6.507130 7.433319 8.250517 8.643031 8.113703 7.891323 9.957796 4.208771 3.847711 2.660558 2.674907 3.853576 3.093097 2.510137 2.508509 3.094880 0.000000 4.383694 6.287642 6.124904 8.318179 6.245288 7.313416 7.794366 7.019171 8.262829 5.595108 4.000971 3.515318 3.517341 2.192722 2.191395 1.107062 5.179178 9.352088 6.051220 7.272299 7.721137 8.370128 8.116860 6.837858 9.184915 5.047859 4.369425 3.843882 3.852395 4.363270 2.504539 2.538365 2.536388 2.505722 1.780508 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,3,11,5,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,14.3,15.1/rA:36OO1CCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s11;s12;s13;s14s15;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1651616 0.2796280 0.2646132 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= 9316 NPrTT= 46756 LenC2= 8574 LenP2D= 28242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.91D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.641688543396 -694.638385896488 0.003302646908 -694.871947107471 -0.233561210982 -694.819203973224 0.052743134246 -694.977075367105 -0.157871393880 -694.997336554556 -0.020261187451 -694.997826507084 -0.000489952528 -694.997896584938 -0.000070077854 -694.997910804915 -0.000014219977 -694.998068191355 -0.000157386440 -694.998068389533 -0.000000198178 -694.998068504877 -0.000000115344 -694.998068592844 -0.000000087966 -694.998068627812 -0.000000034968 -694.998068628335 -0.000000000522 -694.998068628550 -0.000000000215 -694.998068628547 0.000000000003 -694.998068629 17 6.914111219921e+02 -3.897366839609e+03 1.371501715001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085757. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.89D+02 4.84D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.92D+01 2.71D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.19D-01 3.68D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 4.31D-05 5.71D-04. 56 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 2.66D-09 4.63D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 2.42D-13 5.11D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 1.85D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.321 -1.238 135.749 -0.528 -3.168 123.338 270.539 -13.072 245.454 -0.113 -20.955 210.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2388.800S 2018-02-10T21:14:30.000+01:00 -18.79461 -18.75231 -10.01852 -9.95304 -9.91471 -9.91374 -9.90501 -9.89689 -9.89641 -9.89554 -9.89354 -9.89267 -9.88949 -9.88926 -9.88901 -9.88824 -0.99581 -0.91951 -0.80345 -0.75222 -0.69281 -0.67102 -0.66812 -0.65004 -0.62859 -0.57669 -0.54975 -0.53603 -0.50836 -0.50241 -0.46613 -0.46224 -0.45628 -0.44103 -0.43177 -0.42082 -0.40283 -0.39734 -0.38588 -0.37067 -0.35618 -0.34999 -0.34488 -0.33717 -0.33424 -0.33168 -0.31529 -0.30789 -0.30607 -0.30094 -0.29553 -0.29502 -0.28507 -0.27408 -0.27136 -0.26785 -0.26031 -0.24344 -0.22140 -0.20610 -0.04418 -0.02083 0.05783 0.08349 0.09538 0.09838 0.10668 0.10861 0.11237 0.11674 0.12194 0.12232 0.12532 0.13286 0.13939 0.14105 0.14896 0.15013 0.16728 0.17231 0.17897 0.17996 0.18188 0.18579 0.19018 0.19589 0.20119 0.20892 0.21247 0.21522 0.21659 0.21811 0.22559 0.23256 0.23521 0.23921 0.25752 0.27229 0.27770 0.29191 0.29410 0.30244 0.30275 0.30494 0.30854 0.31697 0.32632 0.33089 0.33688 0.34594 0.34850 0.35776 0.36921 0.37616 0.39037 0.39442 0.41557 0.42138 0.42756 0.43120 0.43543 0.44905 0.44994 0.45362 0.46648 0.47185 0.48032 0.48877 0.49860 0.51009 0.52141 0.53309 0.55070 0.55192 0.56808 0.59417 0.59794 0.62031 0.65330 0.66234 0.67618 0.71138 0.74238 0.78503 0.79389 0.81280 0.85463 0.85710 0.89223 0.90478 0.91425 0.92258 0.95645 0.96859 0.98258 0.99737 1.01633 1.03676 1.05104 1.05952 1.08540 1.09093 1.11454 1.12514 1.14500 1.15029 1.16211 1.17139 1.18615 1.19362 1.20467 1.21527 1.22377 1.26207 1.29084 1.30240 1.31020 1.35657 1.39483 1.40570 1.42226 1.50792 1.72421 1.80442 22.38561 22.45796 22.48788 22.57212 22.58269 22.60071 22.61335 22.64324 22.65367 22.66404 22.67366 22.67864 22.68323 22.70768 41.54165 41.57270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.289989 -0.249819 -0.258287 -0.202729 -0.241212 -0.525149 -0.500837 -0.221019 -0.224264 0.230477 0.004335 -0.450423 -0.436782 -0.381431 -0.394485 -0.384311 0.250319 0.240858 0.271537 0.249235 0.246508 0.221066 0.264119 0.239624 0.238390 0.243964 0.243556 0.200374 0.193968 0.215742 0.202875 0.199272 0.197902 0.216063 0.188789 0.201761 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 O O C C C C C C C C C C C C C C -0.289989 -0.249819 -0.007968 0.038129 0.030326 -0.029406 -0.015652 0.018606 0.014126 0.230477 0.248299 -0.006493 -0.027072 0.020716 0.019480 0.006239 0.00000 -3.78177351e-01 4.80986374e-01 -3.04015616e-01 1.79320629e+02 -1.23804675e+00 1.35749218e+02 -5.27946656e-01 -3.16831572e+00 1.23337606e+02 -25.1951 -11.4362 -0.0009 -0.0006 -0.0003 4.3995 20.5555 35.8837 60.0323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5951 35.1246 59.9037 72.9870 118.1520 147.6829 206.4442 222.0379 234.1691 298.2435 323.3467 353.0183 367.0896 408.3364 459.0261 468.0511 474.2921 492.6682 621.7775 642.3945 671.9174 704.6562 720.3898 770.1830 772.8952 777.6340 795.0227 806.3735 838.5209 858.3649 864.4724 872.0417 879.2919 901.0314 905.8193 914.4332 923.0678 930.0851 951.4376 983.4062 1002.4917 1011.5472 1019.3766 1030.9791 1047.4022 1051.0027 1085.4370 1088.9594 1105.6943 1112.6430 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