Gaussian 09 GINC-KIMIK2035 CBGUSER 000230952 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,15,14,17,16,11,10,12,13,7,6,8,9,5,3,4,1,2/E:(8,9)(15,16)(17,18)/CRV:4.3,5.3,15.1,16.1/rA:39OOO1O1NCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s9;s7;s10;s11s16;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7179.inp" -scrdir="/scratch/" chk=000230952.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 000230952 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 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 8 12 8 13 5 5 9 7 8 10 19 11 15 20 21 12 13 14 16 22 23 17 24 25 26 27 28 29 18 30 31 32 33 34 17 35 36 37 38 39 1.441 1.4305 1.4363 1.4325 1.2168 1.2157 1.5462 1.5492 1.5371 1.5421 1.1198 1.5453 1.5323 1.1191 1.1059 1.5486 1.5445 1.5451 1.4954 1.1103 1.1153 1.4988 1.1083 1.1105 1.1129 1.1042 1.1039 1.1127 1.5231 1.1126 1.1099 1.0948 1.0969 1.0953 1.3364 1.0893 1.0884 1.1004 1.0963 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 8 8 3 3 4 7 7 7 8 8 10 6 6 6 11 11 15 1 1 1 2 2 6 5 5 5 12 12 13 6 6 6 16 16 22 7 7 7 17 17 24 1 1 1 9 9 26 2 2 2 9 9 28 9 9 9 18 18 30 7 7 7 32 32 33 10 10 17 11 11 16 14 14 14 37 37 38 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 13 4 9 9 8 10 19 10 19 19 11 15 20 15 20 20 2 6 21 6 21 21 12 13 14 13 14 14 16 22 23 22 23 23 17 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 17 35 35 16 36 36 37 38 39 38 39 39 114.4685 114.6148 125.3195 116.9211 117.6579 111.5181 110.3802 109.169 110.1398 107.0233 108.5015 109.3415 112.3914 107.8014 109.7334 108.5832 108.9005 107.584 105.3245 109.8032 107.7148 110.0523 115.972 109.1638 109.9767 106.4266 109.7222 109.8484 111.6296 112.7448 109.0005 109.5756 110.9581 109.1221 105.1578 113.1162 109.1653 110.0645 109.8854 108.5837 105.7643 111.9312 102.128 109.3839 112.0753 110.9051 110.0833 112.0091 109.5494 101.8893 110.7494 112.0517 110.2672 113.9252 109.1931 108.9546 109.6645 109.4381 105.3062 111.8002 110.9747 112.0365 106.6633 107.9672 107.1248 123.2496 114.9187 121.8207 123.2664 114.9268 121.7996 112.476 112.3984 110.901 106.9281 106.7351 107.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 13 13 13 8 8 8 3 3 3 4 4 4 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 6 6 6 15 15 15 20 20 20 6 6 6 11 11 11 20 20 20 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 6 6 22 22 23 23 7 7 24 24 25 25 9 9 9 30 30 30 31 31 31 10 10 35 35 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 12 12 12 8 8 8 13 13 13 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 2 6 21 9 26 27 1 6 21 9 28 29 12 13 14 12 13 14 11 15 20 11 15 20 11 15 20 1 2 21 1 2 21 1 2 21 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 32 33 34 32 33 34 32 33 34 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 18 30 31 18 30 31 18 30 31 17 35 17 35 17 35 16 36 16 36 16 36 37 38 39 37 38 39 37 38 39 11 36 11 36 60.8168 175.5128 -58.9458 -55.2003 -175.2608 68.1278 -60.6838 -173.7795 58.9203 55.0469 -68.2539 174.9763 -34.3056 -154.7339 84.1975 149.1617 28.7334 -92.3352 -176.9869 -54.871 65.1453 60.2411 -177.643 -57.6267 -58.9377 63.1782 -176.8055 171.9741 -73.4206 50.3578 -65.1164 49.4889 173.2673 52.6436 167.2488 -68.9727 -45.6482 -169.3281 76.0922 -169.2224 67.0978 -47.4819 73.9351 -49.7448 -164.3245 -45.1979 -167.8745 76.4578 -168.8959 68.4275 -47.2402 72.1789 -50.4977 -166.1654 68.1869 -172.8608 -53.1664 -169.9197 -50.9674 68.727 -51.1902 67.7622 -172.5434 -75.6656 38.3943 161.869 44.9187 158.9786 -77.5467 167.992 -77.9481 45.5266 75.343 -162.0353 -38.4536 -44.7475 77.8743 -158.544 -166.7639 -44.1422 79.4395 66.7937 -56.1799 -170.7051 -175.154 61.8724 -52.6528 -53.2103 -176.1839 69.2909 16.6434 -164.5442 139.2329 -41.9548 -105.3532 73.4591 16.7655 -164.2028 139.0409 -41.9274 -105.719 73.3127 -50.5438 70.2088 -169.987 72.1723 -167.0752 -47.2709 -172.7794 -52.0269 67.7774 -1.7629 179.2704 179.5047 0.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11325 NPrTT= 57057 LenC2= 10276 LenP2D= 33307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.75D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00280 0.00294 0.00337 0.00369 0.00496 0.00512 0.00564 0.01165 0.01245 0.01384 0.01832 0.02003 0.02891 0.02946 0.03302 0.03564 0.03681 0.03748 0.04122 0.04516 0.04743 0.04758 0.04803 0.04863 0.05325 0.05334 0.05372 0.05397 0.05567 0.05600 0.05672 0.05753 0.05841 0.06008 0.06041 0.06151 0.06427 0.07617 0.08808 0.09176 0.09364 0.09528 0.09711 0.10171 0.10291 0.11543 0.11632 0.12141 0.12485 0.12999 0.13317 0.15489 0.15750 0.15902 0.15944 0.16000 0.16001 0.16025 0.16031 0.16056 0.16129 0.16401 0.17038 0.19377 0.19857 0.21116 0.21941 0.22995 0.24906 0.25078 0.26771 0.27269 0.27383 0.27492 0.27713 0.27890 0.29275 0.29704 0.29987 0.31420 0.31657 0.31669 0.31934 0.32142 0.32316 0.32346 0.32493 0.32546 0.32585 0.32649 0.32678 0.32782 0.33024 0.33241 0.33336 0.33808 0.33916 0.34043 0.34174 0.34254 0.34278 0.34904 0.35065 0.37355 0.38390 0.38670 0.41107 0.55590 0.76993 0.91064 RFO step: Lambda=-8.78568205D-07. 1 2 3 0.00145263 0.00000133 0.00000000 0.00000126 0.00000077 0.00000077 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 A75 A76 A77 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 2.77578 2.76639 2.76864 2.77300 2.42983 2.42288 2.95669 2.94551 2.89084 2.93294 2.09885 2.93325 2.92039 2.09426 2.11060 2.93067 2.91903 2.94064 2.86266 2.08990 2.09531 2.86760 2.09641 2.10303 2.07811 2.10332 2.10359 2.07519 2.91756 2.09121 2.09287 2.08808 2.09039 2.09384 2.56754 2.07688 2.07683 2.08639 2.08691 2.08658 1.93089 1.94746 2.17370 2.03384 2.07344 1.96579 1.93341 1.88327 1.93630 1.84774 1.89319 1.90407 1.98532 1.86808 1.92397 1.88828 1.89103 1.92274 1.89207 1.88106 1.90557 1.89183 1.97045 1.88919 1.91528 1.85380 1.91575 1.91966 1.96780 1.95318 1.90896 1.90661 1.92146 1.92431 1.84619 1.97574 1.90179 1.91099 1.91252 1.91617 1.84177 1.96029 1.85388 1.92352 1.93136 1.87616 1.91910 1.96304 1.92347 1.83764 1.87354 1.94892 1.91774 2.01406 1.88188 1.86791 1.91660 1.91140 1.86592 1.95356 1.92474 1.94314 1.87152 1.89242 1.87529 2.15388 2.04069 2.08861 2.14440 2.04766 2.09109 1.95364 1.95595 1.91358 1.88316 1.87803 1.87620 1.08648 -3.11255 -0.97446 -0.99011 -3.10375 1.10130 -1.07099 3.13627 0.98330 0.95519 -1.13466 3.08137 -0.77022 -2.86061 1.29064 2.43946 0.34907 -1.78286 -3.02301 -0.86720 1.22085 1.08002 -3.04735 -0.95930 -0.98994 1.16587 -3.02926 3.13051 -1.05776 1.04777 -0.97410 1.12081 -3.05684 1.07635 -3.11192 -1.00639 -0.80635 -2.94039 1.32966 -3.00310 1.14605 -0.86709 1.25758 -0.87645 -2.88959 -0.78208 -2.91481 1.36207 -2.97388 1.17657 -0.82974 1.24437 -0.88836 -2.89467 1.19749 -3.00374 -0.92377 -2.94075 -0.85879 1.22118 -0.87750 1.20446 -2.99876 -1.23830 0.83024 2.92614 0.85180 2.92034 -1.26694 3.02653 -1.18811 0.90779 1.24477 -2.91982 -0.81689 -0.82933 1.28927 -2.89098 -2.97592 -0.85732 1.24561 1.06254 -1.08677 -3.08877 3.10311 0.95380 -1.04819 -1.03566 3.09821 1.09622 0.25353 -2.88261 2.38040 -0.75573 -1.87236 1.27469 0.24428 -2.88903 2.37101 -0.76230 -1.89700 1.25288 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2.77279 2.43010 2.42290 2.95696 2.94523 2.89080 2.93289 2.09891 2.93333 2.92042 2.09429 2.11066 2.93063 2.91883 2.94078 2.86270 2.08992 2.09527 2.86763 2.09639 2.10306 2.07807 2.10336 2.10360 2.07521 2.91758 2.09125 2.09288 2.08813 2.09045 2.09383 2.56758 2.07687 2.07680 2.08639 2.08690 2.08659 1.93118 1.94746 2.17359 2.03456 2.07285 1.96602 1.93354 1.88356 1.93612 1.84728 1.89317 1.90407 1.98539 1.86818 1.92365 1.88821 1.89127 1.92326 1.89164 1.88124 1.90565 1.89153 1.97044 1.89000 1.91457 1.85364 1.91599 1.91987 1.96744 1.95325 1.90881 1.90669 1.92158 1.92407 1.84633 1.97590 1.90191 1.91064 1.91275 1.91598 1.84179 1.96032 1.85397 1.92341 1.93114 1.87630 1.91917 1.96266 1.92374 1.83798 1.87374 1.94839 1.91784 2.01416 1.88187 1.86758 1.91656 1.91170 1.86588 1.95419 1.92474 1.94271 1.87139 1.89222 1.87541 2.15381 2.04072 2.08865 2.14432 2.04764 2.09119 1.95355 1.95599 1.91339 1.88311 1.87822 1.87630 1.08531 -3.11358 -0.97566 -0.98899 -3.10243 1.10254 -1.07063 3.13680 0.98400 0.95562 -1.13443 3.08114 -0.77249 -2.86325 1.28894 2.43683 0.34608 -1.78492 -3.02325 -0.86780 1.22065 1.07975 -3.04800 -0.95954 -0.99043 1.16501 -3.02972 3.13034 -1.05753 1.04767 -0.97407 1.12125 -3.05674 1.07600 -3.11187 -1.00667 -0.80644 -2.94056 1.32936 -3.00345 1.14562 -0.86765 1.25791 -0.87621 -2.88947 -0.78189 -2.91510 1.36188 -2.97355 1.17642 -0.82979 1.24463 -0.88858 -2.89479 1.19789 -3.00309 -0.92325 -2.94054 -0.85835 1.22150 -0.87742 1.20478 -2.99857 -1.23798 0.83054 2.92649 0.85189 2.92041 -1.26683 3.02648 -1.18819 0.90776 1.24469 -2.91965 -0.81678 -0.83011 1.28873 -2.89158 -2.97690 -0.85806 1.24482 1.06137 -1.08794 -3.08973 3.10292 0.95360 -1.04818 -1.03564 3.09823 1.09644 0.25390 -2.88243 2.38070 -0.75563 -1.87196 1.27489 0.24444 -2.88888 2.37160 -0.76172 -1.89636 1.25350 -1.04054 1.07788 -3.12334 1.09031 -3.07446 -0.99250 3.13436 -1.03041 1.05155 0.03464 -3.11542 -3.11235 0.02077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000044 0.009517 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147047e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 8 12 8 13 5 5 9 7 8 10 19 11 15 20 21 12 13 14 16 22 23 17 24 25 26 27 28 29 18 30 31 32 33 34 17 35 36 37 38 39 1.4689 1.4639 1.4651 1.4674 1.2858 1.2821 1.5646 1.5587 1.5298 1.552 1.1107 1.5522 1.5454 1.1082 1.1169 1.5508 1.5447 1.5561 1.5149 1.1059 1.1088 1.5175 1.1094 1.1129 1.0997 1.113 1.1132 1.0981 1.5439 1.1066 1.1075 1.105 1.1062 1.108 1.3587 1.099 1.099 1.1041 1.1043 1.1042 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A77 8 8 3 3 4 7 7 7 8 8 10 6 6 6 11 11 15 1 1 1 2 2 6 5 5 5 12 12 13 6 6 6 16 16 22 7 7 7 17 17 24 1 1 1 9 9 26 2 2 2 9 9 28 9 9 9 18 18 30 7 7 7 32 32 33 10 10 17 11 11 16 14 14 14 37 37 38 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 13 4 9 9 8 10 19 10 19 19 11 15 20 15 20 20 2 6 21 6 21 21 12 13 14 13 14 14 16 22 23 22 23 23 17 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 17 35 35 16 36 36 37 38 39 38 39 39 110.6316 111.5814 124.5438 116.5306 118.7991 112.6315 110.7765 107.9036 110.9416 105.8679 108.4719 109.0952 113.7506 107.0331 110.2353 108.1905 108.348 110.1651 108.4078 107.7766 109.1813 108.3941 112.8986 108.2427 109.7376 106.2152 109.7642 109.9883 112.7464 111.9092 109.3753 109.241 110.0916 110.2547 105.7792 113.2015 108.9646 109.4919 109.5796 109.7885 105.5257 112.3164 106.2197 110.2098 110.6588 107.4963 109.9562 112.474 110.2066 105.2891 107.346 111.6648 109.8782 115.3969 107.8239 107.0232 109.813 109.5153 106.9092 111.9307 110.2794 111.3339 107.2304 108.4276 107.4464 123.4081 116.9227 119.6685 122.8649 117.3225 119.8109 111.9353 112.0675 109.6401 107.897 107.6032 107.4981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 12 12 12 8 8 8 13 13 13 8 8 8 3 3 3 4 4 4 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 6 6 6 15 15 15 20 20 20 6 6 6 11 11 11 20 20 20 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 6 6 22 22 23 23 7 7 24 24 25 25 9 9 9 30 30 30 31 31 31 10 10 35 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 8 8 8 12 12 12 8 8 8 13 13 13 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 2 6 21 9 26 27 1 6 21 9 28 29 12 13 14 12 13 14 11 15 20 11 15 20 11 15 20 1 2 21 1 2 21 1 2 21 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 32 33 34 32 33 34 32 33 34 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 18 30 31 18 30 31 18 30 31 17 35 17 35 17 35 16 36 16 36 16 36 37 38 39 37 38 39 37 38 39 11 36 11 62.2505 -178.3361 -55.8327 -56.729 -177.8319 63.0996 -61.3632 179.6948 56.339 54.7286 -65.0113 176.5493 -44.1303 -163.901 73.9484 139.7709 20.0002 -102.1504 -173.206 -49.687 69.9497 61.8806 -174.6005 -54.9637 -56.7192 66.7997 -173.5636 179.3652 -60.6052 60.0331 -55.8117 64.2179 -175.1438 61.6703 -178.3001 -57.6618 -46.2006 -168.4718 76.1839 -172.0649 65.6639 -49.6804 72.0543 -50.2169 -165.5612 -44.8097 -167.0061 78.0408 -170.3909 67.4126 -47.5404 71.297 -50.8995 -165.8525 68.6112 -172.1013 -52.928 -168.4923 -49.2049 69.9685 -50.277 69.0105 -171.8162 -70.9496 47.5694 167.6557 48.8045 167.3234 -72.5903 173.4075 -68.0736 52.0128 71.3199 -167.2931 -46.8041 -47.5172 73.8698 -165.6412 -170.5079 -49.1209 71.3681 60.879 -62.2675 -176.9734 177.7953 54.6488 -60.0571 -59.339 177.5145 62.8086 14.526 -165.1612 136.3871 -43.3001 -107.2782 73.0346 13.9961 -165.529 135.8488 -43.6763 -108.6899 71.785 -59.6533 61.7285 -178.9862 62.4338 -176.1844 -56.8991 179.543 -59.0752 60.2102 2.0121 -178.4741 -178.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,14,17,16,11,10,12,13,7,6,8,9,5,3,4,1,2/E:(8,9)(15,16)(17,18)/CRV:4.3,5.3,15.1,16.1/rA:39OOO1O1NCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s9;s7;s10;s11s16;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321651 0.000000 3.330615 4.025257 0.000000 3.963220 3.285945 2.160769 0.000000 3.105598 3.115923 1.216825 1.215667 0.000000 2.368553 2.401974 5.202588 5.137181 4.746978 0.000000 3.762473 3.047562 6.545274 6.113077 5.915044 1.549164 0.000000 1.440989 1.436336 4.323044 4.265973 3.733020 1.537143 2.551393 0.000000 2.469685 2.469030 2.361141 2.369284 1.546172 4.261629 5.312098 2.902280 0.000000 2.886448 2.769547 4.799012 4.631539 4.441691 1.542100 2.538089 2.524523 4.478498 0.000000 4.884364 4.426891 7.584743 7.230232 7.076533 2.524612 1.545319 3.901913 6.662616 2.978751 0.000000 1.430507 2.814184 2.735577 3.586397 2.522077 3.700547 4.953152 2.414619 1.548611 4.167186 6.209824 0.000000 2.814935 1.432530 3.608644 2.735920 2.531404 3.726301 4.388366 2.414383 1.544541 4.080433 5.826981 2.529455 0.000000 3.800616 3.816813 3.077295 3.158340 2.475700 5.698321 6.655260 4.241640 1.545090 6.018940 8.075063 2.531863 2.555822 0.000000 4.253517 3.698138 7.310709 6.966983 6.648077 2.560511 1.532267 2.998760 5.721715 3.913776 2.516908 5.244167 4.767684 6.849882 0.000000 4.307503 4.101899 6.134489 5.892903 5.831800 2.529310 2.878369 3.861973 5.962542 1.495387 2.496022 5.638099 5.469261 7.503322 4.352077 0.000000 5.055384 4.704890 7.287885 6.963348 6.899126 2.864072 2.540314 4.346500 6.815586 2.492738 1.498841 6.428937 6.133920 8.323467 3.861452 1.336438 0.000000 5.020260 4.413091 3.849961 3.167355 3.044757 6.616625 7.393891 5.211833 2.572122 6.801279 8.830847 3.915320 3.011616 1.523082 7.638993 8.226112 9.046142 0.000000 2.513106 3.342985 5.569875 5.886638 5.321054 1.119790 2.189307 2.150485 4.804570 2.174385 2.748035 3.898695 4.529534 6.182490 2.833076 2.889229 3.108934 7.272238 0.000000 4.129762 2.745545 6.503538 5.706073 5.718825 2.170753 1.119051 2.815462 5.194051 2.733541 2.177722 5.168261 4.045452 6.507033 2.170479 3.099699 2.886584 7.027468 3.099567 0.000000 2.092689 2.091760 5.029881 4.994118 4.407015 2.252741 2.818457 1.105931 3.250547 3.529682 4.255484 2.679465 2.682767 4.301257 2.656499 4.745080 5.006351 5.301315 2.624921 3.153904 0.000000 2.585642 3.186456 4.131792 4.402866 4.041621 2.173848 3.489363 2.815004 4.276658 1.110261 3.906768 3.806676 4.274027 5.799067 4.721454 2.157909 3.312308 6.699101 2.427278 3.785099 3.864209 0.000000 3.149690 2.296194 4.474117 3.852658 3.916184 2.185055 2.916831 2.667464 4.089465 1.115297 3.574604 4.179559 3.521833 5.604630 4.287309 2.138399 3.115989 6.169551 3.088478 2.670106 3.697932 1.767520 0.000000 5.831910 5.058420 8.472833 7.910449 7.867616 3.477394 2.177373 4.713160 7.419820 3.898739 1.108327 7.094565 6.418255 8.786036 2.820271 3.301566 2.145926 9.424017 3.803011 2.437662 4.955765 4.900341 4.299897 0.000000 5.110556 5.084925 8.034757 7.934875 7.636319 2.908811 2.190578 4.277865 7.139490 3.572354 1.110474 6.461874 6.442892 8.519460 2.663998 3.111320 2.130855 9.413307 2.691522 3.094095 4.495819 4.307238 4.367557 1.769263 0.000000 1.988456 3.740595 2.328904 3.831629 2.637892 4.345857 5.742894 3.295693 2.220879 4.590748 6.857796 1.112939 3.488225 2.959286 6.128812 6.006205 6.912037 4.374201 4.371059 6.029973 3.665635 3.971703 4.690605 7.817174 7.039365 0.000000 2.077062 3.329166 3.723771 4.494875 3.473324 4.111344 5.191331 2.741859 2.199510 4.893843 6.513556 1.104225 2.932863 2.676352 5.155150 6.326015 6.953714 4.116269 4.196008 5.482989 2.542053 4.649185 4.981056 7.351343 6.660706 1.817124 0.000000 3.333452 2.080621 4.498652 3.739123 3.478741 4.143106 4.573405 2.746183 2.193683 4.812704 6.097509 2.932803 1.103879 2.697476 4.596545 6.156957 6.644222 3.111741 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4.664783 0.000000 4.961691 4.424477 7.840294 7.136927 7.128410 2.534139 1.552211 3.912549 6.697990 3.016575 0.000000 1.463913 2.865785 2.819240 3.616013 2.524340 3.748220 4.979652 2.411637 1.550842 4.245503 6.256679 0.000000 2.875051 1.467407 3.705440 2.759966 2.542923 3.765624 4.326826 2.425155 1.544686 4.317781 5.830010 2.532052 0.000000 3.856136 3.881518 3.037827 3.324071 2.495854 5.765821 6.655619 4.276971 1.556121 6.214421 8.118164 2.544894 2.581932 0.000000 4.383273 3.476176 7.380466 6.644813 6.489644 2.599641 1.545405 3.013616 5.569791 3.956722 2.541064 5.244988 4.497069 6.708718 0.000000 4.324971 4.292522 6.516057 6.025752 6.065230 2.541298 2.897202 3.884741 6.167545 1.514852 2.527134 5.734313 5.709174 7.718382 4.398020 0.000000 5.105471 4.831319 7.642658 7.024447 7.079311 2.876670 2.562810 4.371617 6.965465 2.531261 1.517471 6.512053 6.293963 8.482425 3.904206 1.358682 0.000000 5.118157 4.553251 3.720850 3.342187 3.035278 6.763021 7.466771 5.328594 2.620298 7.099536 8.960455 3.960469 3.142515 1.543906 7.530138 8.555831 9.317319 0.000000 2.635936 3.371928 5.908883 5.908163 5.450531 1.110662 2.174279 2.121996 4.878083 2.175948 2.713893 3.979435 4.539997 6.249749 2.881535 2.875685 3.069174 7.407266 0.000000 4.171899 2.691497 6.560805 5.427183 5.611641 2.160952 1.108236 2.863785 5.179649 2.717861 2.170615 5.193130 4.045959 6.545561 2.166731 3.076198 2.888270 7.148204 3.068391 0.000000 2.099233 2.103963 5.068264 4.882726 4.325212 2.217483 2.867827 1.116884 3.180543 3.532344 4.248644 2.603902 2.634161 4.277476 2.701911 4.745955 5.005688 5.389389 2.483530 3.310714 0.000000 2.565498 3.449718 4.591840 4.671436 4.375664 2.184217 3.507398 2.825049 4.554211 1.105929 3.929040 3.926433 4.581197 6.067705 4.770221 2.160758 3.324992 7.067439 2.438936 3.771555 3.824808 0.000000 3.091245 2.551038 4.674970 3.882792 4.039970 2.184600 2.931497 2.697016 4.281982 1.108793 3.615004 4.237533 3.835009 5.827282 4.301907 2.164989 3.174088 6.510164 3.080826 2.659078 3.768807 1.766185 0.000000 5.907246 5.020492 8.671257 7.741805 7.863286 3.485829 2.181582 4.733892 7.423687 3.925562 1.109373 7.132022 6.390492 8.805072 2.832619 3.317432 2.159102 9.525077 3.774145 2.432625 4.994394 4.914696 4.330867 0.000000 5.210212 5.051653 8.339258 7.871699 7.709903 2.924284 2.191035 4.263720 7.150566 3.631344 1.112874 6.501908 6.384663 8.517342 2.681680 3.176447 2.164406 9.487433 2.671023 3.082509 4.407333 4.354009 4.418227 1.769216 0.000000 2.061961 3.828564 2.423957 3.904838 2.664912 4.493778 5.859216 3.338203 2.194947 4.756841 7.022606 1.099688 3.485395 2.859739 6.225929 6.211476 7.112653 4.285358 4.598039 6.104585 3.609186 4.197056 4.787642 7.960391 7.227112 0.000000 2.123118 3.310516 3.812327 4.519473 3.472563 4.082272 5.152034 2.698023 2.163756 4.904935 6.466074 1.113027 2.848537 2.682961 5.091063 6.338238 6.940485 4.163445 4.165994 5.479701 2.401299 4.687135 5.007644 7.307578 6.579148 1.812080 0.000000 3.343317 2.126231 4.551232 3.811707 3.483475 4.120284 4.495830 2.731464 2.156506 4.989389 6.043953 2.856951 1.113172 2.708188 4.275970 6.331779 6.740744 3.312667 4.762992 4.337132 2.459161 5.302390 4.660460 6.549949 6.476906 3.880574 2.724818 0.000000 3.823907 2.051592 3.975077 2.434703 2.701054 4.492162 4.864961 3.336209 2.201006 4.837323 6.333326 3.490104 1.098143 2.945632 5.107003 6.139543 6.735828 2.943385 5.389452 4.345716 3.634405 5.183448 4.137203 6.768030 7.017309 4.327392 3.883412 1.810075 0.000000 4.111836 4.659488 2.746307 3.735449 2.707589 6.293782 7.354198 4.854145 2.168024 6.630795 8.749879 2.708821 3.514047 1.106622 7.483999 8.144222 9.003860 2.183225 6.661120 7.324480 4.908751 6.302871 6.312996 9.519370 9.094094 2.576731 2.916025 3.715613 3.924558 0.000000 4.062029 4.102364 4.007673 4.271130 3.453370 5.849419 6.632089 4.320039 2.158044 6.553721 8.121736 2.741383 2.812577 1.107500 6.435922 8.037695 8.662983 2.180045 6.234578 6.624451 4.031611 6.473657 6.287660 8.784425 8.417978 3.208768 2.410185 2.485137 3.341501 1.778794 0.000000 4.201921 2.988770 6.949291 6.125970 5.970470 2.950616 2.210149 2.793279 4.915656 4.321537 3.510305 4.786798 3.733602 5.911413 1.104963 5.040105 4.755024 6.645253 3.397858 2.470028 2.287027 5.078662 4.461561 3.774011 3.758016 5.841268 4.550057 3.348163 4.316646 6.764949 5.575925 0.000000 5.470090 4.355246 8.384621 7.478358 7.438401 3.546941 2.190192 4.076277 6.546263 4.747740 2.702341 6.321306 5.355661 7.645755 1.106184 4.928375 4.181692 8.355820 3.827425 2.566899 3.776514 5.653242 5.042020 2.550603 2.835034 7.317498 6.150669 5.092472 5.831610 8.475369 7.348503 1.780087 0.000000 4.393937 4.068674 7.634493 7.210265 6.872601 2.821805 2.204965 3.232391 5.855850 4.292642 2.886808 5.255926 4.998349 6.936337 1.108014 4.728529 4.220735 7.925938 2.667191 3.098186 2.719745 4.929219 4.848518 3.352152 2.591404 6.162714 4.960501 4.688470 5.765075 7.611487 6.566576 1.795178 1.785016 0.000000 4.975345 5.094637 6.746808 6.340345 6.436739 3.532434 3.987531 4.762405 6.769068 2.238377 3.521619 6.356129 6.451168 8.321441 5.496093 1.099036 2.128885 9.122429 3.803339 4.068311 5.696755 2.506218 2.681398 4.207586 4.116642 6.691586 7.067931 7.176234 6.813126 8.661095 8.744888 6.118674 6.002415 5.812166 0.000000 6.162256 5.903924 8.618277 7.985988 8.092757 3.966539 3.552654 5.468993 8.044853 3.524489 2.245327 7.584267 7.369926 9.569084 4.776653 2.130375 1.099009 10.383430 4.059017 3.819164 6.081581 4.214700 4.115747 2.509845 2.676628 8.145583 8.018958 7.821032 7.768279 10.078074 9.761496 5.693795 4.877112 5.054243 2.449128 0.000000 5.349297 4.781567 3.303356 2.787171 2.712572 6.991515 7.755215 5.659503 2.907618 7.087186 9.188521 4.312544 3.524052 2.208199 8.019408 8.510078 9.380123 1.104071 7.697492 7.352772 5.921721 7.004128 6.393525 9.759993 9.795676 4.498398 4.759807 3.985833 3.144343 2.565445 3.112614 7.206969 8.848057 8.479305 8.960806 10.413311 0.000000 5.334587 4.280385 4.431623 3.519959 3.491608 6.626939 7.109025 5.237602 2.925340 7.053565 8.628086 4.347376 2.863714 2.210059 7.078827 8.448308 9.092457 1.104345 7.358447 6.696154 5.238567 7.193066 6.412087 9.081763 9.202337 4.897560 4.472403 2.898188 2.431249 3.115246 2.542093 6.130351 7.803704 7.577099 9.083247 10.147106 1.785479 0.000000 6.000409 5.584055 4.494223 4.379169 4.008755 7.743748 8.448571 6.269867 3.556650 8.142003 9.958149 4.723270 4.144542 2.179172 8.403180 9.613021 10.362024 1.104169 8.324912 8.168997 6.218481 8.069625 7.590477 10.523487 10.436993 4.934465 4.771219 4.134465 3.985897 2.495492 2.512707 7.476534 9.218894 8.739242 10.186518 11.436437 1.781999 1.781023 0.000000 0.8797969 0.2293816 0.2091219 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= 218 218 218 218 218 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 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= 11325 NPrTT= 57057 LenC2= 10248 LenP2D= 33119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.84D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -861.921156366037 -861.602925639574 0.318230726462 -859.771342181316 1.831583458258 -862.210401510335 -2.439059329018 -862.389331033151 -0.178929522816 -862.372470227726 0.016860805424 -862.391414422635 -0.018944194908 -862.397001565559 -0.005587142924 -862.397086633821 -0.000085068262 -862.397092872589 -0.000006238768 -862.396953113600 0.000139758989 -862.396953762760 -0.000000649160 -862.396953972920 -0.000000210160 -862.396953982590 -0.000000009670 -862.396954180149 -0.000000197559 -862.396954193298 -0.000000013149 -862.396954193724 -0.000000000426 -862.396954193801 -0.000000000078 -862.396954193804 -0.000000000002 -862.396954194 19 8.592937702818e+02 -4.952733612509e+03 1.761726663343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.84192979e-01 -1.98455938e+00 2.94919482e-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 7 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 1 0.015334329 0.010640849 0.015321700 0.017797026 0.000873418 -0.015582600 -0.020227696 0.057956876 0.072010411 0.002196387 0.023860003 -0.093328431 0.017220935 -0.065211511 0.017625529 0.001397905 -0.007136460 0.000303941 0.001917325 0.000228859 -0.001856487 0.005463312 0.014872411 0.003456721 0.000536078 -0.020579955 0.008399086 -0.014249493 0.003029450 0.000657153 -0.000002821 -0.006680994 -0.001932617 -0.007594782 0.010196428 0.008536699 -0.006792896 0.004807724 -0.013837934 -0.006286209 -0.000469542 0.008771543 -0.000469869 -0.003099930 -0.004513627 -0.012957299 0.011986028 0.001072611 0.018271864 -0.006410846 -0.001535804 -0.007521686 0.001426925 -0.008436836 -0.002146287 -0.002212784 -0.006076259 0.001780213 0.000505652 0.005857097 0.000677230 -0.005221756 0.001792097 0.001982682 -0.000626262 -0.001351343 0.001990452 -0.000818925 0.004100756 0.000427665 -0.000591398 -0.000027630 -0.000056790 -0.002589033 0.001050553 -0.006102309 -0.008441482 -0.006086682 -0.005390231 -0.005536414 -0.001553178 -0.005809364 -0.004732392 0.002439909 -0.006312843 -0.005636766 0.008278891 0.003433347 0.000214671 -0.001369121 0.002675188 0.001712517 -0.000981354 -0.005344499 -0.004399607 -0.001202091 0.004795069 -0.002575573 -0.003288289 0.001164680 0.000960117 0.007844508 0.004007540 0.006111864 -0.001922209 0.004999590 0.006895843 -0.000873050 -0.000155232 0.002600864 -0.000339230 0.002998169 -0.003801827 -0.002981174 -0.003646681 -0.002107039 0.001556740 0.093328431 0.015389760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.419968224716 -862.420175628883 -0.000207404167 -862.420135448589 0.000040180294 -862.420177144839 -0.000041696250 -862.420446964022 -0.000269819183 -862.420445932198 0.000001031824 -862.420447579614 -0.000001647416 -862.420447283353 0.000000296261 -862.420447867494 -0.000000584141 -862.420447995815 -0.000000128321 -862.420447996118 -0.000000000303 -862.420447996211 -0.000000000093 -862.420447996226 -0.000000000015 -862.420447996 13 8.583064061002e+02 -4.915921734380e+03 1.744023298916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85927 0.94680 0.92533 0.97938 1.19642 1.23119 0.20260 0.36224 0.39403 1.13241 0.85929 0.94716 0.91868 1.01639 1.31191 1.08014 0.25652 0.43625 0.26999 1.13276 0.85882 0.99091 0.93563 1.01040 1.13920 1.13746 0.34076 0.33175 0.32954 1.13276 0.85880 0.99239 0.93536 1.05824 1.32850 0.89910 0.35745 0.43239 0.19441 1.15976 0.83046 0.90543 0.62051 0.94419 0.99729 0.94014 0.27773 0.16816 0.04427 1.17430 0.81400 0.72119 0.62414 0.84841 0.87286 0.90776 0.01254 0.03207 0.13939 1.17433 0.81415 0.72206 0.56194 0.85630 0.85219 0.90377 0.02776 -0.00372 0.14336 1.17459 0.81388 0.75823 0.57577 0.87587 0.89198 0.70493 0.02808 0.17283 0.04923 1.17448 0.81382 0.74484 0.49055 0.90269 0.73102 0.89275 0.00409 -0.02192 -0.03561 1.17424 0.81418 0.72236 0.66215 0.89222 0.86278 0.92928 0.10182 0.10545 0.21827 1.17429 0.81417 0.72485 0.65077 0.87689 0.87774 0.91365 0.12953 0.10703 0.20065 1.17438 0.81404 0.74069 0.64094 0.74500 0.95800 0.89472 0.07597 0.21579 0.12271 1.17437 0.81406 0.74054 0.64650 0.73052 0.90747 0.96410 0.06407 0.15000 0.20810 1.17428 0.81423 0.72224 0.65439 0.84447 0.91647 0.90154 0.08610 0.16917 0.12820 1.17425 0.81430 0.72308 0.72166 0.91953 0.87568 0.91116 0.24585 0.15611 0.23758 1.17446 0.81416 0.75190 0.51476 0.89382 0.93019 0.75498 0.01112 0.11397 0.24904 1.17445 0.81418 0.75076 0.50925 0.93120 0.88620 0.76556 0.10382 0.01253 0.26400 1.17422 0.81437 0.72183 0.70349 0.90594 0.93370 0.87482 0.19388 0.23566 0.14415 0.51260 0.25116 0.51458 0.23279 0.51831 0.26018 0.51015 0.25422 0.50679 0.24730 0.51226 0.27916 0.50974 0.28573 0.50980 0.21350 0.51038 0.30512 0.51056 0.30235 0.51081 0.21228 0.51020 0.25029 0.51072 0.27857 0.51335 0.26333 0.51050 0.27155 0.51049 0.28096 0.51575 0.28174 0.51583 0.28386 0.50863 0.24839 0.51181 0.26132 0.50941 0.26267 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 N 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 H -0.229683 -0.228742 -0.207231 -0.189413 0.112053 -0.146649 -0.052144 -0.045380 0.303288 -0.482747 -0.469572 -0.382242 -0.399740 -0.411084 -0.779186 -0.208390 -0.211949 -0.702051 0.236244 0.252632 0.221507 0.235626 0.245909 0.208581 0.204535 0.276699 0.184504 0.187089 0.276906 0.239508 0.210712 0.223315 0.217943 0.208542 0.202513 0.200315 0.242985 0.226873 0.227920 0.00000 -5.15952880e-01 -2.09080401e+00 5.31676435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3114 -5.3143 1.3514 5.6381 -99.4248 -110.7393 -112.5219 11.1936 -2.4282 -0.0998 8.1372 -3.1773 -4.9599 11.1936 -2.4282 -0.0998 -22.3741 14.2391 13.4086 14.9067 -34.8465 1.6448 -6.7700 -3.9334 4.2344 -3.2191 -5265.8161 -1184.0972 -578.9349 70.9692 -84.1081 49.0416 -10.8664 -69.3695 -1.3125 -1147.6091 -1031.5947 -298.6992 -0.9104 -24.3845 -10.5807 0 -862.420448 6.193E-9 6.085E-5 6.0497996,-2.362233,-3.6875666,8.3221891,-1.8052958,-0.0741844 C01 [X(C13H21N1O4)] -0.5159529 -2.090804 0.5316764 @ -0.000049985 -0.000074659 0.000057009 -0.000063733 -0.000026013 0.000060823 -0.000140740 0.000317882 0.000131535 0.000070382 -0.000048177 -0.000066574 0.000008152 -0.000214470 -0.000093415 0.000088372 -0.000040347 -0.000101813 -0.000095182 0.000045445 0.000094060 -0.000050454 0.000086212 -0.000054222 0.000247923 0.000025219 0.000133944 -0.000056764 -0.000014987 0.000013159 0.000034649 0.000009850 -0.000079720 0.000070667 -0.000014823 0.000001995 0.000050696 -0.000000061 -0.000041120 -0.000099620 -0.000022436 -0.000091300 0.000016593 0.000021897 -0.000035047 -0.000017524 0.000033980 -0.000006082 0.000043883 -0.000005223 0.000010044 -0.000051579 0.000007453 -0.000039806 -0.000040032 -0.000001964 0.000042795 0.000012889 0.000013371 -0.000013487 0.000003756 -0.000026606 -0.000019555 -0.000004221 -0.000014358 0.000015141 0.000030455 0.000001203 -0.000004883 0.000001953 -0.000008119 0.000009883 -0.000020763 -0.000007305 0.000017093 0.000005750 -0.000011172 -0.000034853 0.000026368 -0.000017344 0.000023751 -0.000007229 -0.000003425 -0.000003611 -0.000061887 0.000031621 0.000009936 -0.000007909 -0.000000824 0.000020505 0.000045378 0.000013913 0.000016167 0.000007419 -0.000054305 0.000012410 0.000001175 -0.000013161 -0.000022153 -0.000018916 0.000030837 -0.000002827 0.000003401 -0.000007667 0.000009442 -0.000011882 -0.000011694 -0.000016921 0.000025665 -0.000010665 0.000006487 -0.000002504 0.000018553 0.000007835 0.000005400 -0.000007633 0.000033373 234.14339999999987 AuxInfo=1/0/N:18,15,14,17,16,11,10,12,13,7,6,8,9,5,3,4,1,2/E:(8,9)(15,16)(17,18)/CRV:4.3,5.3,15.1,16.1/rA:39OOO1O1NCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s9;s7;s10;s11s16;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230952 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,15,14,17,16,11,10,12,13,7,6,8,9,5,3,4,1,2/E:(8,9)(15,16)(17,18)/CRV:4.3,5.3,15.1,16.1/rA:39OOO1O1NCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s9;s7;s10;s11s16;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7835.inp" -scrdir="/scratch/" chk=000230952-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 000230952 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 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000389 0.000085 0.057505 0.021973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.1715719018 222 516 222 69 69 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,14,17,16,11,10,12,13,7,6,8,9,5,3,4,1,2/E:(8,9)(15,16)(17,18)/CRV:4.3,5.3,15.1,16.1/rA:39OOO1O1NCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s9;s7;s10;s11s16;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405800 0.000000 3.422600 4.165334 0.000000 3.892978 3.179462 2.273058 0.000000 3.077388 3.109069 1.285811 1.282135 0.000000 2.432472 2.441207 5.433048 5.072904 4.798019 0.000000 3.840301 2.974441 6.690827 5.910691 5.865056 1.558696 0.000000 1.468877 1.465104 4.420305 4.146961 3.685714 1.529767 2.569980 0.000000 2.504459 2.504452 2.428696 2.454518 1.564612 4.314856 5.287398 2.896708 0.000000 2.875270 2.975693 5.115432 4.720823 4.626941 1.552045 2.560204 2.538943 4.664783 0.000000 4.961690 4.424477 7.840294 7.136927 7.128409 2.534139 1.552210 3.912549 6.697989 3.016574 0.000000 1.463914 2.865785 2.819240 3.616013 2.524340 3.748221 4.979653 2.411637 1.550842 4.245503 6.256679 0.000000 2.875052 1.467406 3.705440 2.759967 2.542923 3.765624 4.326826 2.425154 1.544686 4.317781 5.830010 2.532052 0.000000 3.856136 3.881518 3.037827 3.324072 2.495855 5.765821 6.655620 4.276971 1.556121 6.214421 8.118163 2.544894 2.581932 0.000000 4.383273 3.476176 7.380466 6.644814 6.489644 2.599641 1.545405 3.013615 5.569790 3.956721 2.541063 5.244988 4.497068 6.708717 0.000000 4.324970 4.292521 6.516057 6.025751 6.065229 2.541298 2.897202 3.884741 6.167545 1.514852 2.527134 5.734312 5.709173 7.718381 4.398020 0.000000 5.105470 4.831319 7.642658 7.024447 7.079310 2.876670 2.562810 4.371616 6.965464 2.531260 1.517471 6.512053 6.293963 8.482425 3.904206 1.358682 0.000000 5.118157 4.553250 3.720850 3.342187 3.035279 6.763021 7.466771 5.328594 2.620297 7.099536 8.960455 3.960468 3.142515 1.543905 7.530138 8.555831 9.317318 0.000000 2.635935 3.371929 5.908883 5.908164 5.450531 1.110662 2.174279 2.121996 4.878082 2.175948 2.713893 3.979435 4.539997 6.249749 2.881534 2.875685 3.069174 7.407265 0.000000 4.171899 2.691496 6.560804 5.427183 5.611640 2.160952 1.108236 2.863785 5.179648 2.717861 2.170615 5.193130 4.045959 6.545560 2.166730 3.076198 2.888271 7.148203 3.068390 0.000000 2.099233 2.103963 5.068264 4.882726 4.325212 2.217484 2.867828 1.116884 3.180542 3.532344 4.248643 2.603902 2.634160 4.277475 2.701911 4.745955 5.005687 5.389389 2.483530 3.310713 0.000000 2.565498 3.449719 4.591840 4.671436 4.375663 2.184217 3.507399 2.825050 4.554211 1.105930 3.929040 3.926433 4.581197 6.067705 4.770221 2.160758 3.324992 7.067439 2.438937 3.771555 3.824809 0.000000 3.091245 2.551038 4.674970 3.882793 4.039970 2.184600 2.931497 2.697016 4.281982 1.108793 3.615004 4.237533 3.835009 5.827283 4.301906 2.164988 3.174087 6.510164 3.080826 2.659077 3.768807 1.766185 0.000000 5.907246 5.020492 8.671257 7.741805 7.863285 3.485828 2.181581 4.733892 7.423686 3.925562 1.109373 7.132021 6.390491 8.805071 2.832619 3.317432 2.159103 9.525076 3.774145 2.432625 4.994394 4.914696 4.330867 0.000000 5.210212 5.051653 8.339257 7.871699 7.709903 2.924284 2.191034 4.263720 7.150565 3.631344 1.112873 6.501909 6.384662 8.517342 2.681679 3.176447 2.164406 9.487433 2.671023 3.082509 4.407333 4.354009 4.418226 1.769216 0.000000 2.061962 3.828564 2.423957 3.904838 2.664911 4.493778 5.859217 3.338203 2.194947 4.756841 7.022606 1.099688 3.485395 2.859739 6.225929 6.211476 7.112653 4.285358 4.598039 6.104585 3.609186 4.197056 4.787643 7.960391 7.227112 0.000000 2.123119 3.310517 3.812328 4.519474 3.472564 4.082272 5.152034 2.698023 2.163757 4.904935 6.466074 1.113027 2.848538 2.682962 5.091062 6.338238 6.940484 4.163445 4.165994 5.479701 2.401299 4.687136 5.007644 7.307577 6.579148 1.812081 0.000000 3.343318 2.126231 4.551232 3.811708 3.483475 4.120284 4.495830 2.731465 2.156505 4.989389 6.043952 2.856951 1.113172 2.708188 4.275970 6.331779 6.740744 3.312667 4.762992 4.337131 2.459161 5.302390 4.660460 6.549949 6.476906 3.880575 2.724819 0.000000 3.823907 2.051592 3.975077 2.434703 2.701054 4.492163 4.864962 3.336209 2.201006 4.837323 6.333326 3.490103 1.098143 2.945631 5.107003 6.139543 6.735828 2.943385 5.389452 4.345716 3.634405 5.183448 4.137203 6.768029 7.017309 4.327392 3.883412 1.810075 0.000000 4.111837 4.659488 2.746308 3.735450 2.707590 6.293782 7.354198 4.854145 2.168025 6.630795 8.749878 2.708821 3.514048 1.106623 7.483999 8.144222 9.003860 2.183225 6.661120 7.324480 4.908751 6.302871 6.312997 9.519370 9.094094 2.576732 2.916026 3.715614 3.924558 0.000000 4.062030 4.102364 4.007674 4.271131 3.453370 5.849419 6.632090 4.320039 2.158044 6.553721 8.121736 2.741383 2.812578 1.107500 6.435922 8.037695 8.662983 2.180045 6.234578 6.624451 4.031611 6.473657 6.287661 8.784425 8.417978 3.208769 2.410186 2.485137 3.341501 1.778794 0.000000 4.201921 2.988770 6.949291 6.125970 5.970470 2.950616 2.210149 2.793279 4.915656 4.321537 3.510304 4.786798 3.733601 5.911412 1.104964 5.040105 4.755024 6.645253 3.397857 2.470028 2.287027 5.078663 4.461561 3.774011 3.758016 5.841268 4.550057 3.348163 4.316646 6.764949 5.575925 0.000000 5.470091 4.355247 8.384621 7.478359 7.438401 3.546941 2.190191 4.076277 6.546263 4.747740 2.702341 6.321307 5.355661 7.645755 1.106185 4.928374 4.181692 8.355821 3.827425 2.566899 3.776514 5.653242 5.042019 2.550602 2.835034 7.317498 6.150669 5.092472 5.831610 8.475370 7.348504 1.780087 0.000000 4.393937 4.068674 7.634493 7.210266 6.872600 2.821805 2.204965 3.232391 5.855849 4.292642 2.886808 5.255926 4.998349 6.936337 1.108014 4.728529 4.220735 7.925937 2.667191 3.098185 2.719745 4.929219 4.848517 3.352153 2.591404 6.162714 4.960500 4.688470 5.765075 7.611487 6.566576 1.795178 1.785016 0.000000 4.975345 5.094637 6.746808 6.340345 6.436739 3.532434 3.987532 4.762405 6.769068 2.238377 3.521619 6.356130 6.451168 8.321441 5.496092 1.099037 2.128884 9.122429 3.803339 4.068311 5.696755 2.506218 2.681398 4.207586 4.116642 6.691587 7.067931 7.176234 6.813127 8.661096 8.744889 6.118674 6.002415 5.812166 0.000000 6.162256 5.903924 8.618277 7.985989 8.092757 3.966539 3.552654 5.468993 8.044852 3.524488 2.245327 7.584267 7.369926 9.569084 4.776653 2.130375 1.099009 10.383430 4.059017 3.819165 6.081581 4.214700 4.115746 2.509846 2.676628 8.145583 8.018958 7.821032 7.768279 10.078074 9.761496 5.693795 4.877112 5.054243 2.449127 0.000000 5.349297 4.781567 3.303356 2.787171 2.712572 6.991515 7.755215 5.659503 2.907618 7.087186 9.188520 4.312543 3.524052 2.208199 8.019408 8.510077 9.380123 1.104071 7.697491 7.352772 5.921721 7.004128 6.393525 9.759993 9.795676 4.498397 4.759808 3.985833 3.144343 2.565444 3.112614 7.206969 8.848057 8.479305 8.960806 10.413311 0.000000 5.334588 4.280385 4.431623 3.519959 3.491609 6.626940 7.109026 5.237602 2.925341 7.053566 8.628086 4.347376 2.863715 2.210059 7.078827 8.448308 9.092457 1.104345 7.358447 6.696154 5.238567 7.193066 6.412088 9.081763 9.202337 4.897561 4.472404 2.898189 2.431249 3.115246 2.542094 6.130351 7.803705 7.577100 9.083248 10.147106 1.785479 0.000000 6.000409 5.584055 4.494224 4.379170 4.008756 7.743748 8.448571 6.269867 3.556650 8.142003 9.958149 4.723270 4.144543 2.179172 8.403180 9.613021 10.362024 1.104170 8.324912 8.168997 6.218482 8.069626 7.590478 10.523487 10.436994 4.934465 4.771220 4.134465 3.985897 2.495492 2.512707 7.476535 9.218894 8.739242 10.186518 11.436437 1.781999 1.781023 0.000000 C13H21NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,14,17,16,11,10,12,13,7,6,8,9,5,3,4,1,2/E:(8,9)(15,16)(17,18)/CRV:4.3,5.3,15.1,16.1/rA:39OOO1O1NCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s9;s7;s10;s11s16;s14;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8797968 0.2293816 0.2091219 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= 11325 NPrTT= 57057 LenC2= 10248 LenP2D= 33119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.84D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -861.939376803576 -862.037084319758 -0.097707516182 -859.806957467028 2.230126852730 -862.206874048266 -2.399916581237 -862.357148103484 -0.150274055219 -862.193937892039 0.163210211445 -862.358379807734 -0.164441915696 -862.388312091160 -0.029932283426 -862.418656665608 -0.030344574448 -862.420096487339 -0.001439821731 -862.420215307839 -0.000118820500 -862.420224346833 -0.000009038994 -862.420431190056 -0.000206843223 -862.420429386238 0.000001803818 -862.420430661532 -0.000001275294 -862.420431850254 -0.000001188722 -862.420432424166 -0.000000573913 -862.420432465039 -0.000000040873 -862.420432466020 -0.000000000981 -862.420432466094 -0.000000000074 -862.420432466122 -0.000000000028 -862.420432466 21 8.583064621146e+02 -4.915921766780e+03 1.744023300298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923970. 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= 24753 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= 1.06D-14 1.00D-09 XBig12= 2.13D+02 8.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.04D+02 5.40D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.45D-01 8.89D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.28D-04 9.85D-04. 64 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.22D-08 8.31D-06. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.13D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 5.05D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.662 -2.693 149.748 5.555 -1.535 128.655 267.235 -27.079 260.464 26.350 -18.971 283.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3178S Wed Jan 3 23:48:59 2018 -18.80940 -18.80783 -18.78298 -18.78243 -14.20883 -10.00096 -9.98672 -9.97004 -9.96956 -9.93554 -9.90770 -9.90365 -9.89893 -9.89020 -9.88653 -9.88600 -9.88332 -9.88193 -1.11670 -0.98896 -0.96341 -0.92575 -0.79728 -0.75762 -0.70474 -0.68546 -0.67949 -0.64262 -0.64161 -0.61388 -0.59815 -0.57501 -0.54062 -0.51654 -0.51323 -0.48848 -0.47898 -0.46771 -0.45718 -0.44901 -0.44634 -0.42316 -0.41939 -0.40897 -0.40563 -0.39485 -0.38737 -0.38167 -0.36871 -0.36336 -0.36114 -0.34799 -0.34319 -0.33905 -0.32925 -0.32496 -0.32192 -0.31395 -0.29915 -0.28921 -0.27575 -0.27173 -0.26545 -0.25893 -0.25706 -0.24519 -0.23638 -0.22861 -0.19808 -0.12960 -0.00267 0.02606 0.03607 0.04016 0.06310 0.07718 0.08668 0.10182 0.10538 0.11040 0.11280 0.12215 0.12601 0.12850 0.13423 0.13484 0.13969 0.14318 0.14990 0.15408 0.15480 0.16088 0.16222 0.16505 0.17108 0.17550 0.18264 0.18515 0.18584 0.19099 0.19606 0.20032 0.20913 0.21098 0.22447 0.23115 0.23977 0.25110 0.25617 0.26144 0.27003 0.27552 0.28753 0.29789 0.30719 0.31121 0.31636 0.32108 0.32404 0.33291 0.34188 0.34233 0.34567 0.35960 0.36278 0.37515 0.38083 0.38784 0.39303 0.40504 0.41565 0.42230 0.42563 0.43684 0.45431 0.46663 0.47349 0.48526 0.49090 0.49399 0.50700 0.52681 0.53493 0.54630 0.55320 0.56190 0.58037 0.58363 0.61420 0.63541 0.64371 0.66576 0.67723 0.71876 0.72795 0.73837 0.75255 0.77917 0.79089 0.81944 0.82932 0.85455 0.86944 0.88820 0.89117 0.92723 0.93429 0.94261 0.94825 0.95946 0.98112 0.99824 1.00715 1.02404 1.04090 1.05038 1.05732 1.06570 1.06802 1.09775 1.09924 1.12137 1.13581 1.13965 1.14423 1.15636 1.16619 1.17466 1.20178 1.22175 1.23173 1.25929 1.28245 1.30957 1.33792 1.37835 1.39435 1.42714 1.48679 1.54514 1.62001 1.71446 1.76634 1.85979 22.40329 22.44496 22.52287 22.56596 22.57407 22.58647 22.62932 22.63247 22.63692 22.65138 22.68551 22.68827 22.73948 31.29189 41.45348 41.53843 41.54178 41.56881 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 N 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 H -0.229688 -0.228772 -0.207212 -0.189397 0.112018 -0.146422 -0.052177 -0.045256 0.303224 -0.482840 -0.469620 -0.382234 -0.399752 -0.411143 -0.779180 -0.208364 -0.211951 -0.701949 0.236201 0.252633 0.221457 0.235627 0.245912 0.208585 0.204535 0.276713 0.184506 0.187082 0.276925 0.239511 0.210706 0.223306 0.217942 0.208542 0.202509 0.200315 0.242952 0.226854 0.227901 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 O O O O N C C C C C C C C C C C C C -0.229688 -0.228772 -0.207212 -0.189397 0.112018 0.089779 0.200456 0.176201 0.303224 -0.001302 -0.056500 0.078986 0.064255 0.039074 -0.129391 -0.005855 -0.011636 -0.004241 0.00000 4.98012980e-01 2.07129124e+00 6.18055131e-01 1.85661851e+02 -2.69287987e+00 1.49747593e+02 5.55465796e+00 -1.53517384e+00 1.28654536e+02 -10.1218 -7.7824 0.0002 0.0005 0.0006 8.0586 36.4713 40.0217 55.2948 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 35.7752 39.9748 55.2632 62.3445 79.6720 107.4159 132.4935 152.2520 172.3115 178.0221 213.3332 218.2189 229.9646 268.0266 298.7532 322.9447 344.1440 362.4388 374.1492 383.1134 393.2139 444.4148 459.4688 476.2659 496.9465 520.7110 542.3323 598.2167 650.3183 672.3116 689.5497 761.6916 765.3686 772.5256 780.8273 844.7577 869.5080 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