Gaussian 09 GINC-KIMIK2073 CBGUSER 000101043 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:8,9,10,11,13,14,15,7,4,5,6,12,3,2,1/E:(1,2,3,4)(5,6,7)(9,10)/CRV:11.3,15.1/rA:42O1NCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s3;s4;s4;s5;s5;s2;s12;s12;s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15172.inp" -scrdir="/scratch/" chk=000101043.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101043 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 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 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 12 33 4 5 6 7 8 9 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 34 35 36 37 38 39 40 41 42 1.2329 1.3849 1.4443 1.013 1.5855 1.583 1.5582 1.5573 1.536 1.5399 1.0973 1.5371 1.5397 1.0963 1.0947 1.0943 1.0956 1.0973 1.0926 1.0936 1.0946 1.0962 1.0937 1.0962 1.0937 1.0932 1.0938 1.0962 1.0941 1.5331 1.5322 1.533 1.0963 1.0956 1.0964 1.0935 1.0967 1.0966 1.0965 1.0966 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 6 6 12 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 10 10 11 1 1 2 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 2 2 2 13 13 14 12 12 12 34 34 35 12 12 12 37 37 38 12 12 12 40 40 41 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 33 33 5 6 7 6 7 7 8 9 16 9 16 16 10 11 17 11 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 15 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 122.0587 119.6312 117.5226 112.6158 110.0518 107.6129 110.2882 109.0945 106.9785 116.0346 113.7588 107.2502 107.7984 106.1989 104.9637 113.992 113.622 108.402 108.0805 106.5709 105.6165 122.7414 121.9386 115.3106 111.6951 112.054 112.1314 108.0273 107.4073 105.1727 109.2953 112.4534 112.783 106.1751 105.8318 109.8745 111.6027 110.6446 111.8327 107.5951 108.5956 106.3373 110.2995 112.11 111.7451 107.2734 106.5055 108.6519 111.7766 110.0778 112.165 107.0257 108.5428 107.0091 109.301 109.0795 109.3041 109.7876 109.5677 109.7842 111.0762 111.4626 111.1486 107.8759 107.2303 107.8632 113.6527 111.0556 110.5858 107.4073 106.3886 107.4425 111.0472 110.609 113.5884 107.4745 107.3838 106.4355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 33 33 6 6 6 33 33 33 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 2 2 2 14 14 14 15 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 1 3 1 3 13 14 15 13 14 15 8 9 16 8 9 16 8 9 16 10 11 17 10 11 17 10 11 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 0.0037 178.9073 169.5854 -11.5109 179.978 -59.9771 60.0655 10.1872 130.2321 -109.7253 -61.2878 172.7879 57.1876 62.2108 -63.7136 -179.3139 178.4434 52.5191 -63.0812 -55.0289 -179.4601 63.465 -178.3959 57.1729 -59.902 64.383 -60.0482 -177.1231 116.6305 -62.2828 -118.5236 62.563 0.0004 -178.9129 54.6545 176.0226 -65.9681 -67.8151 53.5531 171.5623 172.8873 -65.7445 52.2647 164.4241 46.7755 -78.1527 -66.692 175.6595 50.7312 45.3732 -72.2753 162.7964 56.7273 176.5045 -65.1514 -73.437 46.3402 164.6843 173.6655 -66.5573 51.7868 -179.8912 -60.419 61.8363 -52.5415 66.9307 -170.8141 60.5747 -179.9531 -57.6978 -51.4048 -170.2027 70.7714 -178.9675 62.2345 -56.7913 67.281 -51.517 -170.5428 59.3616 179.6924 -59.9435 -60.2475 60.0833 -179.5526 179.112 -60.5572 59.8069 67.8454 -53.3917 -172.581 -172.4102 66.3528 -52.8366 -51.9008 -173.1378 67.6728 53.6502 172.8892 -67.504 -66.0983 53.1408 172.7475 173.2591 -67.5018 52.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 235 252 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9956 LenP2D= 32665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.73D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00142 0.00241 0.00256 0.00263 0.00318 0.00328 0.00333 0.00418 0.00731 0.01114 0.01197 0.01389 0.01958 0.03036 0.03243 0.03886 0.04629 0.04732 0.04782 0.05081 0.05165 0.05203 0.05283 0.05293 0.05311 0.05376 0.05400 0.05435 0.05519 0.05526 0.05539 0.05569 0.05604 0.05608 0.05634 0.05639 0.05667 0.05754 0.05976 0.06213 0.06563 0.07672 0.14881 0.15179 0.15364 0.15430 0.15797 0.15839 0.15901 0.15973 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16049 0.16108 0.16119 0.16188 0.16328 0.17053 0.17418 0.18384 0.19251 0.22650 0.23519 0.24989 0.26145 0.26915 0.27283 0.27606 0.28525 0.28735 0.28937 0.29224 0.29431 0.29639 0.30445 0.33199 0.33824 0.33970 0.33994 0.34037 0.34062 0.34071 0.34089 0.34094 0.34097 0.34108 0.34124 0.34152 0.34218 0.34241 0.34253 0.34308 0.34327 0.34364 0.34394 0.34428 0.34446 0.34497 0.34560 0.34629 0.34833 0.36893 0.40106 0.45711 0.49146 0.83228 RFO step: Lambda=-2.82591339D-08. 1 2 0.00092721 0.00000042 0.00000031 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A78 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 2.40654 2.61501 2.83307 1.92983 3.01510 2.99204 2.96234 2.93332 2.92956 2.93010 2.09798 2.92857 2.93045 2.10066 2.08758 2.08460 2.07901 2.09007 2.08796 2.08991 2.08929 2.09049 2.08338 2.09045 2.08756 2.08671 2.08755 2.09050 2.08786 2.92525 2.93161 2.93234 2.09158 2.08535 2.09169 2.08237 2.08944 2.08911 2.08968 2.08910 2.08231 2.19355 2.05774 2.03128 1.94270 1.89660 1.88879 1.93829 1.92340 1.87193 2.02263 1.96522 1.82948 1.89813 1.86887 1.86993 1.97441 1.97149 1.88635 1.90987 1.84983 1.86435 2.12251 2.12647 2.03361 1.93306 1.94577 1.92896 1.89519 1.90398 1.85469 1.90707 1.97396 1.94411 1.86910 1.86847 1.89674 1.94155 1.91743 1.96050 1.88278 1.87645 1.88235 1.91826 1.93987 1.96385 1.87496 1.87807 1.88559 1.95523 1.92103 1.94352 1.88541 1.88306 1.87261 1.85680 1.91861 1.91887 1.92064 1.92084 1.92692 1.94093 1.91796 1.94068 1.88223 1.89869 1.88141 1.92175 1.93076 1.91888 1.89952 1.90044 1.89190 1.93184 1.91941 1.92110 1.89110 1.89949 1.90028 0.00728 3.11241 3.10981 -0.06825 -3.13870 -1.05968 1.06507 0.04143 2.12046 -2.03798 -0.84337 -3.04412 1.21230 1.29648 -0.90428 -2.93104 -2.95942 1.12301 -0.90376 -1.01632 3.08505 1.02625 -3.13198 0.96939 -1.08941 1.07939 -1.10242 3.12196 1.73429 -1.37075 -2.40639 0.77175 -0.30383 2.87431 0.88543 2.99780 -1.22673 -1.24252 0.86985 2.92850 2.92868 -1.24214 0.81652 3.05471 0.97461 -1.16772 -0.99418 -3.07427 1.06658 1.02099 -1.05910 3.08175 1.16217 -3.03748 -0.94228 -1.10414 0.97940 3.07460 -3.11862 -1.03508 1.06012 3.11112 -1.09878 1.01858 -0.95730 1.11598 -3.04985 1.04718 3.12047 -1.04536 -0.88580 -2.98388 1.22485 -3.10222 1.08289 -0.99156 1.18583 -0.91224 -2.98670 1.06015 -3.14024 -1.05861 -1.01755 1.06525 -3.13631 3.13827 -1.06212 1.01951 1.06166 -1.03866 -3.12765 3.10114 1.00082 -1.08816 -1.05829 3.12458 1.03559 1.04344 3.13246 -1.05711 -0.99632 1.09269 -3.09687 -3.11995 -1.03094 1.06268 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00053 0.00037 0.00027 0.00028 0.00012 -0.00043 -0.00035 -0.00059 -0.00051 -0.00042 -0.00034 -0.00051 -0.00052 -0.00048 -0.00022 -0.00022 -0.00018 -0.00046 -0.00046 -0.00042 -0.00050 -0.00054 -0.00041 -0.00043 -0.00047 -0.00035 -0.00042 -0.00046 -0.00033 -0.00102 -0.00093 -0.00103 -0.00095 -0.00087 -0.00097 -0.00099 -0.00091 -0.00101 0.00082 0.00084 0.00087 0.00086 0.00088 0.00091 0.00090 0.00092 0.00095 0.00079 0.00081 0.00083 0.00085 0.00087 0.00089 0.00091 0.00093 0.00095 0.00010 0.00012 0.00010 0.00011 0.00013 0.00011 0.00012 0.00014 0.00012 0.00006 0.00002 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00033 0.00032 0.00022 0.00035 0.00033 0.00024 0.00037 0.00035 0.00025 -0.00001 -0.00002 -0.00006 -0.00002 -0.00018 -0.00004 0.00012 0.00002 -0.00002 -0.00006 -0.00002 -0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 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-0.00090 -0.00072 -0.00064 -0.00066 -0.00060 -0.00034 -0.00036 -0.00030 -0.00062 -0.00063 -0.00057 -0.00036 -0.00038 -0.00027 -0.00030 -0.00033 -0.00022 -0.00025 -0.00027 -0.00016 -0.00090 -0.00081 -0.00089 -0.00082 -0.00073 -0.00082 -0.00090 -0.00081 -0.00089 0.00114 0.00117 0.00119 0.00116 0.00119 0.00121 0.00120 0.00122 0.00125 0.00089 0.00090 0.00092 0.00097 0.00098 0.00100 0.00104 0.00105 0.00107 0.00013 0.00015 0.00014 0.00013 0.00015 0.00014 0.00015 0.00018 0.00016 0.00020 0.00020 0.00022 0.00021 0.00021 0.00022 0.00015 0.00015 0.00016 0.00027 0.00023 0.00019 0.00027 0.00023 0.00019 0.00029 0.00026 0.00022 2.40654 2.61499 2.83301 1.92981 3.01492 2.99199 2.96246 2.93334 2.92954 2.93004 2.09796 2.92853 2.93048 2.10065 2.08759 2.08457 2.07900 2.09004 2.08796 2.08989 2.08926 2.09047 2.08338 2.09043 2.08756 2.08670 2.08753 2.09047 2.08785 2.92525 2.93158 2.93234 2.09156 2.08534 2.09167 2.08235 2.08945 2.08906 2.08967 2.08906 2.08228 2.19354 2.05778 2.03127 1.94249 1.89663 1.88868 1.93845 1.92342 1.87203 2.02246 1.96528 1.82947 1.89826 1.86888 1.86992 1.97431 1.97156 1.88640 1.90987 1.84974 1.86442 2.12248 2.12644 2.03366 1.93309 1.94576 1.92888 1.89517 1.90397 1.85478 1.90712 1.97392 1.94406 1.86911 1.86854 1.89670 1.94161 1.91742 1.96044 1.88283 1.87644 1.88232 1.91826 1.93987 1.96380 1.87498 1.87805 1.88563 1.95524 1.92104 1.94352 1.88540 1.88308 1.87259 1.85681 1.91860 1.91891 1.92064 1.92079 1.92692 1.94091 1.91797 1.94065 1.88225 1.89871 1.88142 1.92176 1.93080 1.91886 1.89950 1.90045 1.89188 1.93182 1.91938 1.92112 1.89109 1.89954 1.90026 0.00744 3.11240 3.11038 -0.06784 -3.13855 -1.05952 1.06526 0.04116 2.12019 -2.03821 -0.84414 -3.04499 1.21144 1.29578 -0.90506 -2.93182 -2.96003 1.12231 -0.90445 -1.01578 3.08562 1.02665 -3.13144 0.96996 -1.08901 1.07967 -1.10211 3.12211 1.73334 -1.37153 -2.40747 0.77084 -0.30473 2.87358 0.88479 2.99714 -1.22733 -1.24286 0.86949 2.92820 2.92807 -1.24277 0.81595 3.05435 0.97423 -1.16799 -0.99448 -3.07460 1.06636 1.02074 -1.05938 3.08159 1.16127 -3.03829 -0.94317 -1.10496 0.97867 3.07378 -3.11952 -1.03589 1.05923 3.11226 -1.09761 1.01977 -0.95614 1.11717 -3.04864 1.04838 3.12169 -1.04412 -0.88492 -2.98298 1.22578 -3.10125 1.08387 -0.99056 1.18686 -0.91120 -2.98563 1.06028 -3.14009 -1.05847 -1.01742 1.06540 -3.13617 3.13842 -1.06194 1.01967 1.06186 -1.03846 -3.12743 3.10135 1.00103 -1.08794 -1.05814 3.12473 1.03575 1.04371 3.13269 -1.05692 -0.99605 1.09292 -3.09668 -3.11966 -1.03068 1.06290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.005056 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.076238e-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 R39 R40 R41 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 12 33 4 5 6 7 8 9 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 34 35 36 37 38 39 40 41 42 1.2735 1.3838 1.4992 1.0212 1.5955 1.5833 1.5676 1.5522 1.5503 1.5505 1.1102 1.5497 1.5507 1.1116 1.1047 1.1031 1.1002 1.106 1.1049 1.1059 1.1056 1.1062 1.1025 1.1062 1.1047 1.1042 1.1047 1.1062 1.1048 1.548 1.5513 1.5517 1.1068 1.1035 1.1069 1.1019 1.1057 1.1055 1.1058 1.1055 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 6 6 12 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 10 10 11 1 1 2 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 2 2 2 13 13 14 12 12 12 34 34 35 12 12 12 37 37 38 12 12 12 40 40 41 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 33 33 5 6 7 6 7 7 8 9 16 9 16 16 10 11 17 11 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 15 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 125.6814 117.9001 116.3835 111.3083 108.6673 108.2197 111.0558 110.2027 107.2535 115.8879 112.5989 104.8217 108.7547 107.0783 107.1393 113.1256 112.958 108.0802 109.4277 105.9873 106.8194 121.6108 121.8379 116.5172 110.7562 111.4845 110.5212 108.5865 109.0899 106.2661 109.267 113.0997 111.3894 107.0915 107.0554 108.675 111.2426 109.8607 112.3282 107.8755 107.5129 107.8508 109.9083 111.1461 112.5201 107.4272 107.6053 108.0363 112.0267 110.0671 111.3557 108.0262 107.8911 107.2929 106.387 109.9281 109.9431 110.0444 110.0562 110.4041 111.2068 109.8913 111.193 107.8437 108.7871 107.7968 110.1082 110.6245 109.944 108.8344 108.8869 108.3977 110.6862 109.9744 110.0711 108.3518 108.8326 108.8783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 33 33 6 6 6 33 33 33 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 2 2 2 14 14 14 15 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 1 3 1 3 13 14 15 13 14 15 8 9 16 8 9 16 8 9 16 10 11 17 10 11 17 10 11 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 0.4172 178.3282 178.1788 -3.9102 -179.8343 -60.715 61.0241 2.3739 121.4932 -116.7677 -48.3215 -174.4152 69.4596 74.2826 -51.8112 -167.9364 -169.5624 64.3438 -51.7814 -58.2307 176.7606 58.8 -179.4492 55.5421 -62.4184 61.8445 -63.1642 178.8752 99.3674 -78.5385 -137.8759 44.2182 -17.4083 164.6858 50.7314 171.7611 -70.2866 -71.1912 49.8385 167.7908 167.8011 -71.1692 46.7831 175.022 55.8413 -66.9052 -56.9622 -176.1429 61.1105 58.4986 -60.6821 176.5714 66.5873 -174.0348 -53.9886 -63.2623 56.1156 176.1618 -178.6837 -59.3058 60.7404 178.2542 -62.9554 58.3602 -54.8494 63.941 -174.7434 59.9991 178.7895 -59.8949 -50.7528 -170.9635 70.179 -177.744 62.0453 -56.8122 67.9429 -52.2677 -171.1253 60.742 -179.9224 -60.654 -58.3013 61.0343 -179.6972 179.8096 -60.8548 58.4136 60.8284 -59.5111 -179.2011 177.6823 57.3428 -62.3472 -60.6354 179.0251 59.335 59.785 179.4765 -60.5679 -57.0849 62.6067 -177.4377 -178.7601 -59.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,10,11,13,14,15,7,4,5,6,12,3,2,1/E:(1,2,3,4)(5,6,7)(9,10)/CRV:11.3,15.1/rA:42O1NCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s3;s4;s4;s5;s5;s2;s12;s12;s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.112268 3.841745 2.614458 0.000000 4.372245 4.649858 3.570699 2.189387 4.809286 4.028231 4.037765 2.722874 1.106241 5.167509 6.144925 5.644428 6.468055 5.261592 6.774248 2.481852 4.931363 4.070813 5.120367 3.787826 2.453387 3.741534 3.082405 1.788008 0.000000 3.224458 4.311436 2.848284 2.217772 4.352156 3.246382 2.731271 3.503196 1.102479 4.858353 5.396597 5.340025 6.491631 5.065343 6.118364 2.526282 4.818176 2.933359 3.752246 2.162225 3.731300 4.396660 3.824550 1.780846 1.785202 0.000000 5.841627 5.010018 3.566970 4.108160 2.189275 4.783416 4.107745 4.278414 5.623340 1.106221 2.726445 6.395305 6.662557 7.473555 6.890461 3.806479 2.469154 3.894417 4.162955 5.186731 5.001233 3.504877 4.968198 6.189045 6.172933 5.948943 0.000000 5.139262 5.047672 2.902215 3.524084 2.203904 4.341248 2.795524 4.314470 4.819638 1.104689 2.819208 6.506487 7.156022 7.369849 6.912097 3.008667 3.080163 2.308804 2.894001 3.857367 4.985252 3.941385 5.108788 5.540336 5.430512 4.842978 1.782146 0.000000 5.372941 4.738934 2.886846 2.771266 2.220782 4.334888 3.491655 3.013012 4.238411 1.104237 3.513195 6.218981 6.624722 6.978124 6.996822 2.214914 2.506394 3.080714 4.009682 4.424303 3.523953 2.451441 3.951008 4.974237 4.602359 4.627592 1.783813 1.787471 0.000000 3.348246 2.772659 2.820448 4.303602 2.215854 2.657103 3.404935 4.787709 5.304465 3.511193 1.104684 3.693254 4.378345 4.987539 3.506344 4.820189 2.567377 4.182184 2.942029 4.100968 5.880924 4.590572 4.754993 5.266644 6.300544 5.482681 3.767747 3.824923 4.394147 0.000000 4.925647 4.025905 3.562172 4.806210 2.192206 4.021048 4.150819 5.074288 6.129536 2.788132 1.106244 5.087914 5.392495 6.444448 5.102529 5.019352 2.435155 4.537522 3.730516 5.111930 6.095242 4.508609 5.290635 6.320902 6.981463 6.389069 2.523333 3.206141 3.783399 1.788976 0.000000 4.131664 4.148895 2.962291 4.424034 2.207550 3.556003 2.879847 5.221381 5.523933 2.764427 1.104847 5.300186 6.063226 6.424528 5.161833 4.536536 3.086909 3.294920 2.163464 3.801936 6.208726 4.952345 5.545503 5.814882 6.466385 5.482411 3.026048 2.600197 3.815194 1.786313 1.780758 0.000000 3.216219 1.021222 2.611050 3.151274 2.574975 2.068899 4.069243 2.834561 4.020647 3.960396 3.150533 2.156660 2.457294 3.243023 3.213783 4.060624 1.939565 4.795356 4.375192 4.514248 3.880780 2.841868 2.311542 3.697797 4.789850 4.712786 4.399267 4.750253 4.206781 2.807198 3.622473 4.115145 0.000000 4.785316 2.702932 4.942099 5.064111 5.028026 4.032771 6.373556 4.261391 5.491260 6.309304 5.480399 2.204727 1.106818 2.785509 3.514319 6.066057 4.211004 7.136570 6.720250 6.592657 4.962354 4.386046 3.260923 4.800426 6.014848 6.336980 6.623901 7.182163 6.386335 4.931127 5.755026 6.482211 2.481966 0.000000 5.106358 3.411162 5.912915 6.360053 6.024237 4.684477 7.159824 5.832683 6.658853 7.455770 6.067219 2.185493 1.103518 2.786346 2.785328 7.404227 5.359963 8.073929 7.298382 7.280808 6.609939 5.985446 4.849411 5.841077 7.319726 7.336332 7.735329 8.225663 7.727712 5.253714 6.331772 6.992131 3.549270 1.786427 0.000000 4.790260 2.702014 4.956737 5.583682 4.669870 4.033367 6.272717 5.045878 6.276004 6.030672 4.617856 2.204595 1.106876 3.513775 2.786691 6.507097 3.928480 7.101691 6.326878 6.645845 5.963447 4.919959 4.269828 5.703060 7.001626 6.961493 6.159146 6.851388 6.398817 3.926653 4.707305 5.627535 2.452981 1.799811 1.785941 0.000000 2.435140 2.755861 4.317847 4.633412 5.390943 2.875818 5.027445 4.918988 4.147864 6.794697 5.728630 2.190057 3.499692 1.101941 2.795835 5.696269 5.312032 5.998272 5.379946 4.607190 5.584383 5.651537 4.149022 3.147137 4.926250 4.442139 7.556104 7.191650 6.974114 4.996003 6.572234 6.248262 3.670632 3.790049 3.803135 4.362261 0.000000 3.613910 2.754746 4.605960 4.500292 5.460403 3.426367 5.716875 4.206166 4.174215 6.777228 6.084130 2.199452 2.769334 1.105684 3.514960 5.600615 5.047476 6.545015 6.241666 5.504629 4.729152 4.905528 3.200119 3.160311 4.687476 4.859042 7.449529 7.402788 6.760411 5.485022 6.760284 6.827967 3.266250 2.555775 3.116416 3.794006 1.795408 0.000000 4.008122 3.456338 5.628327 5.917031 6.390723 4.164564 6.567066 5.799317 5.611116 7.857073 6.617194 2.190614 2.799746 1.105507 2.784154 7.023369 6.047723 7.542457 6.844417 6.291753 6.443738 6.386995 4.819407 4.577197 6.266061 6.087492 8.458262 8.415384 8.042361 5.775505 7.262169 7.308076 4.147868 3.153116 2.591613 3.815675 1.795853 1.793391 0.000000 3.635524 2.758553 4.652110 5.810839 4.633016 3.435170 5.447583 5.957462 6.318004 6.139296 3.993017 2.200672 2.768861 3.515447 1.105810 6.703068 4.468267 6.460645 5.156141 5.665085 6.999964 6.017144 5.361012 5.749763 7.296342 6.622252 6.417369 6.606865 6.797354 2.922331 4.377770 4.645318 3.218828 3.794602 3.112157 2.556005 3.815030 4.369450 3.795360 0.000000 4.015133 3.457044 5.647939 6.550060 5.994101 4.165881 6.427779 6.637346 6.680548 7.542054 5.605282 2.191341 2.802933 2.782554 1.105504 7.565941 5.774104 7.496173 6.288501 6.370310 7.557878 6.921540 5.836615 5.868635 7.586134 6.990791 7.946110 8.015536 8.059311 4.551217 6.097409 6.221019 4.126194 3.817870 2.593562 3.158478 3.137848 3.795197 2.560659 1.792972 0.000000 2.448572 2.753813 4.340807 5.424651 4.903690 2.876108 4.840203 5.890929 5.522575 6.418538 4.500943 2.189900 3.499695 2.797421 1.101910 6.357784 4.989284 5.937187 4.641141 4.715106 6.850479 6.251703 5.305748 4.853534 6.539214 5.629232 6.965452 6.709310 6.989263 3.483524 5.233612 4.911120 3.641577 4.362257 3.803188 3.789582 2.592828 3.814593 3.143610 1.795465 1.795728 0.000000 0.7803943 0.4213560 0.3798161 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= 203 203 203 203 203 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9932 LenP2D= 32536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 203 203 203 203 203 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.169570667724 -640.241358673017 -0.071788005293 -640.539251465482 -0.297892792465 -639.271750279846 1.267501185636 -640.536706716626 -1.264956436780 -640.683672453026 -0.146965736400 -640.684882790611 -0.001210337584 -640.685314856539 -0.000432065928 -640.685329016007 -0.000014159468 -640.685732947046 -0.000403931040 -640.685733065238 -0.000000118192 -640.685732982069 0.000000083169 -640.685733845594 -0.000000863525 -640.685733862407 -0.000000016814 -640.685733863551 -0.000000001143 -640.685733863669 -0.000000000118 -640.685733863697 -0.000000000029 -640.685733864 17 6.379581782484e+02 -3.831468078986e+03 1.381739285026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 402653184 MDV= 183882750 LenX= 183882750 LenY= 183840693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07573285e-01 1.32801002e-01 1.34340976e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 1 1 1 1 -0.015909662 -0.004893123 -0.047721897 0.017809125 -0.004334687 -0.001090787 0.009643530 0.002727303 -0.008410772 -0.002856201 0.001530214 0.000318099 0.001980804 0.000071269 -0.002724771 0.024527809 0.006232806 0.045178457 -0.002866466 -0.000332306 0.000154562 0.004436900 0.004820120 0.004420682 0.000500615 -0.001617870 -0.003119510 -0.001044936 0.003691363 0.003411471 -0.004234114 0.000671410 -0.000172455 -0.020585891 -0.003817879 -0.010716922 0.003432473 0.001714375 0.004318354 -0.010145098 0.009696417 -0.005066034 -0.009922567 -0.011800337 -0.002865123 0.008002159 -0.005003549 0.001103749 -0.005653377 0.002659935 0.008173110 0.006626647 0.001630837 0.003417540 -0.001293372 -0.005382829 -0.000555591 -0.003560827 0.002602379 -0.000726236 0.003942379 0.004738081 0.002484320 -0.000977424 -0.006872860 0.007063491 -0.005946737 -0.000630249 -0.001751945 -0.006823919 -0.000321167 -0.003409447 0.000246365 0.004935851 0.004953491 0.002274470 -0.000624904 -0.005976354 0.000534882 -0.005816775 0.003238273 0.003849680 0.000328395 -0.005756283 0.003010465 0.007047909 0.002824078 -0.006769361 -0.001005221 -0.004376548 0.001719803 -0.003716400 0.005295220 0.003380278 -0.000532487 -0.005554204 0.004067550 0.001817976 0.004043755 0.000841569 0.007076880 0.002214145 -0.003885919 -0.000706537 -0.002156413 0.001500106 -0.006482211 0.004048192 0.005243575 -0.003993618 -0.002725290 0.001840435 0.005267260 0.003677013 -0.006895598 -0.000624259 0.001699681 0.002324377 -0.004309477 0.005076914 -0.007124583 -0.000247034 0.001411368 0.004760055 0.003804997 -0.003649385 0.047721897 0.008150068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.699741856643 -640.699752508231 -0.000010651588 -640.699752509615 -0.000000001384 -640.699752526572 -0.000000016956 -640.699752534042 -0.000000007470 -640.699752535500 -0.000000001458 -640.699752535485 0.000000000015 -640.699752535474 0.000000000011 -640.699752535 8 6.371843881755e+02 -3.808299048857e+03 1.370626658141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 402653184 MDV= 183882750 LenX= 183882750 LenY= 183840693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13248 0.85919 0.96631 0.87634 1.29454 1.03711 1.05416 0.42248 0.39415 0.24774 1.15919 0.83101 0.81931 0.76784 0.95468 1.16541 0.98021 0.11125 0.49951 0.14215 1.17442 0.81383 0.71823 0.58743 0.83708 0.85114 0.86685 -0.01388 -0.03213 -0.06069 1.17438 0.81406 0.72279 0.58100 0.90236 0.83815 0.84850 0.13857 0.04539 0.00132 1.17437 0.81408 0.72217 0.58247 0.86580 0.85434 0.87400 0.05142 0.02580 0.10143 1.17457 0.81391 0.78224 0.33619 0.90679 0.72089 0.83839 0.05861 0.16939 0.02751 1.17422 0.81424 0.72054 0.73480 0.89770 0.92920 0.88854 0.19907 0.26888 0.17704 1.17425 0.81428 0.72131 0.71406 0.91286 0.91389 0.87892 0.22929 0.23730 0.16503 1.17424 0.81425 0.72175 0.72085 0.91870 0.88351 0.90501 0.22881 0.18052 0.18975 1.17425 0.81427 0.72189 0.71623 0.86846 0.92067 0.91667 0.14659 0.23461 0.23831 1.17425 0.81426 0.72132 0.71752 0.92413 0.86664 0.91516 0.23924 0.15099 0.21653 1.17448 0.81408 0.73980 0.44343 0.73589 0.89334 0.88642 0.01432 0.01567 -0.03466 1.17426 0.81424 0.72448 0.71491 0.92045 0.91916 0.86848 0.25159 0.21877 0.14991 1.17425 0.81428 0.72469 0.69809 0.91196 0.86459 0.93232 0.20011 0.14455 0.23155 1.17425 0.81427 0.72472 0.69906 0.91584 0.86964 0.92319 0.20396 0.15353 0.21764 0.51721 0.27814 0.52208 0.30402 0.51282 0.28506 0.51262 0.26189 0.50812 0.23369 0.51041 0.27067 0.51403 0.26507 0.51088 0.27036 0.51082 0.25547 0.51141 0.28654 0.51274 0.25336 0.51062 0.27815 0.51137 0.25987 0.51363 0.26046 0.51162 0.25009 0.51117 0.28089 0.51115 0.27258 0.49870 0.19342 0.51006 0.27257 0.50985 0.26165 0.51020 0.27338 0.50608 0.22287 0.51072 0.28754 0.51066 0.28610 0.51083 0.28773 0.51064 0.28541 0.50618 0.22182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H H H -0.284502 -0.430578 0.257703 -0.066518 -0.065875 0.171503 -0.804225 -0.761196 -0.737396 -0.751945 -0.740018 0.317240 -0.756261 -0.696389 -0.696105 0.204646 0.173900 0.202116 0.225488 0.258191 0.218921 0.220902 0.218760 0.233709 0.202044 0.233897 0.211231 0.228761 0.225914 0.238284 0.207939 0.216269 0.307885 0.217375 0.228500 0.216417 0.271046 0.201739 0.203234 0.201447 0.203946 0.272000 0.00000 3.22305146e-02 -1.02263984e-01 1.42619399e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0819 -0.2599 3.6250 3.6353 -90.9135 -96.0982 -102.4065 0.8027 -2.6380 -0.3035 5.5592 0.3745 -5.9337 0.8027 -2.6380 -0.3035 -24.4011 -5.0664 8.9495 2.6777 -3.2537 -2.0045 2.5790 -4.8028 0.0890 0.3473 -2732.2057 -1264.6957 -895.0123 -28.3682 -36.3871 -34.2659 37.4423 -35.4519 24.4347 -682.2970 -618.1472 -348.2973 13.8838 -8.3372 -15.9745 0 -640.6997525 3.994E-9 7.589E-6 4.1331508,0.2784317,-4.4115824,0.59681,-1.9612975,-0.2256509 C01[X(C13H27N1O1)] 0.0322305 -0.102264 1.426194 @ 0.000008070 0.000017560 0.000006903 -0.000006290 -0.000004262 -0.000014413 -0.000012833 0.000005943 0.000006228 0.000009375 -0.000007893 -0.000013735 0.000003664 0.000008762 0.000012760 -0.000024111 -0.000007977 0.000006720 0.000012438 0.000006717 0.000002404 -0.000012639 0.000002561 0.000010615 -0.000014207 -0.000003227 0.000010671 -0.000005991 0.000009240 -0.000007793 0.000003140 -0.000008285 -0.000008843 0.000013736 -0.000006396 0.000007387 0.000001387 -0.000007620 -0.000002322 0.000004649 -0.000007740 0.000008870 0.000005419 -0.000009406 -0.000001905 -0.000006471 0.000001716 0.000000324 0.000013526 0.000004264 -0.000002374 0.000000491 0.000006321 0.000000556 0.000006134 0.000012291 0.000007731 0.000000639 0.000010986 0.000005856 -0.000003496 -0.000013842 0.000004761 -0.000002308 -0.000006230 0.000001424 0.000011373 -0.000007066 0.000000009 0.000007949 0.000002838 -0.000001046 -0.000002608 -0.000006739 0.000005202 0.000004093 0.000003893 0.000007238 -0.000001848 0.000005453 -0.000007089 -0.000001211 0.000005338 -0.000000074 -0.000007270 -0.000001035 0.000005684 0.000010786 -0.000001092 0.000000561 -0.000000540 0.000005299 -0.000013852 0.000003143 0.000002352 0.000004963 -0.000009986 0.000009010 -0.000007795 -0.000003263 -0.000012559 -0.000007056 -0.000000004 -0.000008180 -0.000002278 -0.000002536 0.000002222 -0.000011034 -0.000007479 -0.000003777 0.000000700 -0.000004948 -0.000003743 0.000000349 0.000012007 -0.000001590 -0.000004045 -0.000003310 0.000005568 -0.000004633 0.000010539 -0.000002475 -0.000009641 -0.000009210 0.000002797 0.000002012 186.14519999999993 AuxInfo=1/0/N:8,9,10,11,13,14,15,7,4,5,6,12,3,2,1/E:(1,2,3,4)(5,6,7)(9,10)/CRV:11.3,15.1/rA:42O1NCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s3;s4;s4;s5;s5;s2;s12;s12;s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000101043 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:8,9,10,11,13,14,15,7,4,5,6,12,3,2,1/E:(1,2,3,4)(5,6,7)(9,10)/CRV:11.3,15.1/rA:42O1NCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s3;s4;s4;s5;s5;s2;s12;s12;s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30127.inp" -scrdir="/scratch/" chk=000101043-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101043 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 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 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000550 0.000103 0.065255 0.021986 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.556320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.7882484209 204 468 204 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,10,11,13,14,15,7,4,5,6,12,3,2,1/E:(1,2,3,4)(5,6,7)(9,10)/CRV:11.3,15.1/rA:42O1NCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s3;s4;s4;s5;s5;s2;s12;s12;s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320357 0.000000 2.487034 2.511828 0.000000 3.398622 3.216092 1.595523 0.000000 3.689351 2.946185 1.583317 2.624610 0.000000 1.273489 1.383805 1.567601 2.569857 2.597637 0.000000 2.756113 3.777805 1.552246 2.550267 2.571740 2.512025 0.000000 4.314585 3.264255 2.666248 1.550257 3.081341 3.274809 3.970984 0.000000 3.294168 3.759134 2.617482 1.550540 4.010336 2.979738 3.091935 2.520547 0.000000 4.998623 4.433393 2.614566 3.113302 1.549734 3.991510 3.104209 3.552270 4.587773 0.000000 3.897558 3.342290 2.612863 4.018500 1.550727 3.063558 3.115197 4.538445 5.224395 2.530836 0.000000 2.928790 1.499198 3.951689 4.572984 4.385992 2.565665 5.064782 4.480038 4.811946 5.896865 4.510183 0.000000 4.403050 2.439935 4.896481 5.346000 4.954168 3.785747 6.210786 4.815308 5.784617 6.366295 5.103859 1.547976 0.000000 3.098965 2.497934 4.554714 4.814431 5.385234 3.134408 5.534045 4.763697 4.558570 6.821838 5.739380 1.551340 2.539500 0.000000 3.110948 2.498484 4.579409 5.570859 4.909970 3.137403 5.370460 5.749240 5.820055 6.457749 4.542078 1.551726 2.540000 2.548143 0.000000 4.248248 4.219343 2.164374 1.110205 2.871106 3.485035 2.638247 2.155633 2.156691 2.776310 4.302350 5.629937 6.364109 5.919683 6.551518 0.000000 4.075255 2.655764 2.198874 2.826546 1.111622 2.834238 3.519953 2.688222 4.237453 2.141573 2.153613 4.014947 4.266405 5.085410 4.757028 3.248163 0.000000 3.817812 4.663708 2.201190 2.710791 2.913413 3.483273 1.104702 4.137026 3.340638 2.861474 3.637835 6.031226 7.079533 6.480687 6.428339 2.325426 3.888529 0.000000 2.969223 4.050259 2.209212 3.529491 2.749440 2.857465 1.103124 4.827683 4.136615 3.339042 2.699011 5.232522 6.391237 5.884131 5.232326 3.632871 3.784185 1.792788 0.000000 2.412418 4.013112 2.194798 2.871039 3.526476 2.638953 1.100167 4.360875 2.820879 4.159263 4.032065 5.113739 6.417671 5.296865 5.391805 3.096017 4.358349 1.796024 1.762702 0.000000 5.166726 4.275730 3.599750 2.181309 4.080599 4.246514 4.718872 1.106017 2.720364 4.287391 5.583081 5.380891 5.652792 5.447455 6.722083 2.466095 3.719699 4.717445 5.670769 5.005281 0.000000 4.899175 3.545837 2.939294 2.228932 2.746890 3.717524 4.288233 1.104901 3.511094 3.002026 4.190731 4.813164 4.923136 5.384818 6.004821 2.537326 2.139776 4.370270 5.000496 4.904566 1.778311 0.000000 4.043695 2.678134 2.997478 2.208381 3.490632 3.044704 4.419585 1.105934 2.787129 4.309969 4.751062 3.646751 3.887864 3.836218 5.048927 3.092762 2.925209 4.817527 5.196146 4.680694 1.778728 1.796227 0.000000 2.855249 3.265341 2.932698 2.206529 4.341750 2.688443 3.596193 2.802845 1.105606 5.211670 5.408116 4.046939 5.066792 3.561955 5.111100 3.092563 4.421818 4.109775 4.509750 3.209461 3.112269 3.841745 2.614458 0.000000 4.372245 4.649858 3.570698 2.189387 4.809286 4.028231 4.037764 2.722873 1.106241 5.167509 6.144924 5.644428 6.468054 5.261593 6.774248 2.481851 4.931364 4.070812 5.120367 3.787826 2.453386 3.741534 3.082404 1.788008 0.000000 3.224458 4.311434 2.848284 2.217771 4.352155 3.246382 2.731270 3.503196 1.102479 4.858352 5.396596 5.340025 6.491630 5.065342 6.118364 2.526282 4.818176 2.933358 3.752246 2.162224 3.731299 4.396659 3.824549 1.780845 1.785202 0.000000 5.841627 5.010018 3.566970 4.108160 2.189275 4.783417 4.107745 4.278413 5.623339 1.106221 2.726445 6.395305 6.662557 7.473555 6.890461 3.806480 2.469154 3.894417 4.162954 5.186731 5.001233 3.504877 4.968198 6.189045 6.172933 5.948942 0.000000 5.139263 5.047673 2.902216 3.524084 2.203903 4.341248 2.795525 4.314469 4.819637 1.104689 2.819209 6.506487 7.156022 7.369850 6.912098 3.008667 3.080163 2.308804 2.894002 3.857368 4.985251 3.941385 5.108788 5.540336 5.430512 4.842978 1.782146 0.000000 5.372941 4.738933 2.886845 2.771266 2.220781 4.334888 3.491655 3.013012 4.238410 1.104236 3.513194 6.218980 6.624722 6.978124 6.996821 2.214914 2.506394 3.080713 4.009681 4.424303 3.523952 2.451441 3.951007 4.974237 4.602358 4.627592 1.783812 1.787470 0.000000 3.348246 2.772659 2.820448 4.303602 2.215854 2.657103 3.404935 4.787709 5.304464 3.511193 1.104683 3.693254 4.378345 4.987539 3.506344 4.820189 2.567377 4.182184 2.942028 4.100969 5.880924 4.590572 4.754993 5.266644 6.300544 5.482680 3.767747 3.824923 4.394146 0.000000 4.925646 4.025905 3.562172 4.806210 2.192205 4.021048 4.150818 5.074288 6.129535 2.788132 1.106244 5.087914 5.392495 6.444448 5.102530 5.019351 2.435154 4.537522 3.730515 5.111930 6.095241 4.508609 5.290635 6.320901 6.981463 6.389068 2.523333 3.206141 3.783398 1.788976 0.000000 4.131664 4.148895 2.962291 4.424034 2.207550 3.556003 2.879848 5.221381 5.523933 2.764428 1.104848 5.300187 6.063227 6.424528 5.161834 4.536536 3.086909 3.294920 2.163464 3.801937 6.208726 4.952345 5.545504 5.814882 6.466384 5.482410 3.026048 2.600197 3.815194 1.786314 1.780757 0.000000 3.216220 1.021222 2.611050 3.151274 2.574975 2.068899 4.069243 2.834560 4.020647 3.960396 3.150532 2.156660 2.457295 3.243024 3.213784 4.060624 1.939565 4.795355 4.375192 4.514248 3.880780 2.841867 2.311542 3.697797 4.789850 4.712786 4.399267 4.750253 4.206780 2.807198 3.622473 4.115145 0.000000 4.785317 2.702932 4.942099 5.064111 5.028026 4.032771 6.373556 4.261391 5.491260 6.309305 5.480399 2.204728 1.106819 2.785510 3.514320 6.066058 4.211004 7.136570 6.720249 6.592658 4.962355 4.386045 3.260923 4.800427 6.014848 6.336979 6.623901 7.182164 6.386334 4.931127 5.755026 6.482212 2.481966 0.000000 5.106358 3.411162 5.912915 6.360054 6.024237 4.684477 7.159823 5.832682 6.658853 7.455770 6.067218 2.185493 1.103518 2.786346 2.785328 7.404228 5.359963 8.073928 7.298381 7.280808 6.609939 5.985446 4.849411 5.841077 7.319726 7.336331 7.735328 8.225663 7.727711 5.253714 6.331772 6.992132 3.549270 1.786427 0.000000 4.790261 2.702014 4.956737 5.583682 4.669871 4.033367 6.272717 5.045878 6.276004 6.030673 4.617856 2.204595 1.106876 3.513776 2.786691 6.507098 3.928480 7.101691 6.326878 6.645846 5.963448 4.919959 4.269828 5.703060 7.001626 6.961493 6.159146 6.851388 6.398816 3.926653 4.707305 5.627536 2.452982 1.799812 1.785940 0.000000 2.435140 2.755861 4.317846 4.633412 5.390943 2.875817 5.027444 4.918988 4.147863 6.794697 5.728628 2.190056 3.499692 1.101941 2.795834 5.696269 5.312032 5.998271 5.379945 4.607190 5.584383 5.651536 4.149022 3.147137 4.926249 4.442138 7.556103 7.191650 6.974113 4.996002 6.572233 6.248262 3.670632 3.790049 3.803135 4.362260 0.000000 3.613910 2.754746 4.605960 4.500292 5.460403 3.426367 5.716875 4.206166 4.174216 6.777228 6.084130 2.199452 2.769334 1.105685 3.514960 5.600616 5.047476 6.545015 6.241666 5.504630 4.729152 4.905527 3.200119 3.160311 4.687476 4.859042 7.449529 7.402788 6.760410 5.485023 6.760284 6.827968 3.266251 2.555775 3.116416 3.794006 1.795408 0.000000 4.008122 3.456338 5.628327 5.917031 6.390724 4.164564 6.567066 5.799317 5.611116 7.857073 6.617194 2.190614 2.799747 1.105507 2.784154 7.023369 6.047723 7.542457 6.844417 6.291753 6.443739 6.386995 4.819407 4.577196 6.266061 6.087491 8.458262 8.415384 8.042361 5.775505 7.262169 7.308076 4.147869 3.153117 2.591614 3.815675 1.795853 1.793392 0.000000 3.635524 2.758554 4.652110 5.810839 4.633016 3.435170 5.447583 5.957462 6.318004 6.139296 3.993017 2.200672 2.768861 3.515447 1.105810 6.703069 4.468267 6.460645 5.156140 5.665085 6.999964 6.017144 5.361012 5.749763 7.296341 6.622251 6.417369 6.606865 6.797353 2.922331 4.377769 4.645318 3.218828 3.794603 3.112157 2.556005 3.815030 4.369450 3.795361 0.000000 4.015133 3.457045 5.647939 6.550060 5.994102 4.165880 6.427779 6.637347 6.680547 7.542054 5.605282 2.191341 2.802934 2.782554 1.105503 7.565941 5.774104 7.496173 6.288500 6.370310 7.557878 6.921540 5.836615 5.868635 7.586134 6.990790 7.946110 8.015536 8.059310 4.551217 6.097409 6.221019 4.126195 3.817871 2.593562 3.158479 3.137848 3.795198 2.560660 1.792972 0.000000 2.448572 2.753814 4.340807 5.424652 4.903690 2.876108 4.840203 5.890929 5.522575 6.418538 4.500943 2.189900 3.499694 2.797421 1.101910 6.357784 4.989284 5.937187 4.641140 4.715107 6.850479 6.251703 5.305748 4.853534 6.539214 5.629231 6.965452 6.709311 6.989262 3.483524 5.233612 4.911120 3.641577 4.362257 3.803188 3.789582 2.592827 3.814593 3.143610 1.795465 1.795727 0.000000 C13H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,10,11,13,14,15,7,4,5,6,12,3,2,1/E:(1,2,3,4)(5,6,7)(9,10)/CRV:11.3,15.1/rA:42O1NCCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s3;s4;s4;s5;s5;s2;s12;s12;s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7803944 0.4213560 0.3798161 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= 10440 NPrTT= 51117 LenC2= 9932 LenP2D= 32536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -640.202202811237 -640.221350399215 -0.019147587977 -640.506699807467 -0.285349408253 -639.313451329913 1.193248477555 -640.586503093445 -1.273051763533 -640.696973327510 -0.110470234065 -640.698509017174 -0.001535689664 -640.699547961883 -0.001038944709 -640.699562425622 -0.000014463739 -640.699745477321 -0.000183051699 -640.699745594360 -0.000000117039 -640.699745368206 0.000000226154 -640.699746125574 -0.000000757367 -640.699746137781 -0.000000012208 -640.699746138798 -0.000000001016 -640.699746138846 -0.000000000049 -640.699746138853 -0.000000000007 -640.699746139 17 6.371843213609e+02 -3.808298893875e+03 1.370626577955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078243. IVT= 146278 IEndB= 146278 NGot= 402653184 MDV= 183882402 LenX= 183882402 LenY= 183840345 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= 20910 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944002. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.62D+02 5.83D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 3.54D+01 1.53D+00. 126 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.78D-02 1.26D-02. 126 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 3.85D-06 1.53D-04. 48 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 2.56D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.76D-14 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 555 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.831 -0.515 145.214 -0.577 -1.115 140.543 244.829 0.204 222.933 -1.036 -10.529 259.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3270.800S 2017-07-25T00:26:12.000+02:00 -18.71640 -14.01325 -9.98333 -9.95110 -9.91454 -9.90901 -9.90444 -9.89370 -9.88351 -9.88338 -9.88027 -9.87508 -9.87492 -9.87239 -9.86749 -0.92952 -0.83437 -0.75370 -0.71422 -0.70123 -0.65311 -0.62469 -0.61384 -0.61187 -0.60781 -0.58060 -0.54027 -0.52006 -0.49815 -0.48624 -0.43391 -0.42260 -0.40813 -0.40498 -0.39362 -0.38823 -0.38039 -0.36201 -0.35408 -0.35061 -0.34892 -0.34465 -0.33999 -0.33581 -0.33277 -0.32517 -0.31899 -0.31606 -0.31173 -0.30856 -0.30139 -0.29780 -0.29152 -0.29011 -0.28691 -0.27843 -0.26364 -0.25760 -0.20584 -0.18340 -0.01378 0.04198 0.07616 0.08395 0.09261 0.10022 0.10436 0.11005 0.11246 0.11556 0.12396 0.12703 0.12758 0.12981 0.13642 0.14174 0.14775 0.15008 0.15641 0.15985 0.16382 0.16556 0.16675 0.17135 0.17687 0.17753 0.18663 0.19208 0.19376 0.20305 0.20673 0.20823 0.22035 0.22102 0.22771 0.23330 0.24148 0.24301 0.25157 0.26980 0.27637 0.27951 0.28531 0.29160 0.29576 0.30898 0.31188 0.31470 0.32517 0.33403 0.33431 0.33634 0.34164 0.36357 0.37036 0.37619 0.37779 0.38470 0.38960 0.39239 0.40543 0.41275 0.42283 0.42974 0.43783 0.43961 0.45446 0.46858 0.47860 0.49867 0.51262 0.52089 0.53261 0.53696 0.56882 0.58269 0.59017 0.63111 0.64959 0.67246 0.70344 0.75990 0.77610 0.79288 0.81801 0.84979 0.85993 0.88396 0.90017 0.92353 0.94573 0.96278 0.96485 0.98174 0.99189 1.00866 1.01472 1.03899 1.04055 1.06127 1.07613 1.08550 1.09851 1.10612 1.11416 1.12329 1.12855 1.14768 1.15655 1.15923 1.16730 1.17698 1.18518 1.19683 1.22168 1.22649 1.24716 1.25539 1.26573 1.27473 1.29614 1.30690 1.33810 1.34910 1.39088 1.40427 1.42413 1.58354 1.81868 22.43863 22.52103 22.57291 22.57902 22.63505 22.63922 22.64612 22.65191 22.66626 22.66754 22.68576 22.70329 22.72735 31.55865 41.62556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 H H H H H H -0.284459 -0.430390 0.257092 -0.066491 -0.065699 0.171657 -0.804309 -0.760977 -0.737371 -0.751915 -0.739905 0.317291 -0.756274 -0.696403 -0.696200 0.204598 0.173890 0.202104 0.225493 0.258207 0.218886 0.220847 0.218737 0.233693 0.202042 0.233881 0.211233 0.228732 0.225926 0.238274 0.207928 0.216220 0.307848 0.217397 0.228539 0.216435 0.271052 0.201738 0.203243 0.201438 0.203943 0.272031 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 O N C C C C C C C C C C C C C -0.284459 -0.122543 0.257092 0.138107 0.108191 0.171657 -0.118505 -0.102506 -0.067755 -0.086025 -0.077484 0.317291 -0.093904 -0.020370 -0.018788 0.00000 7.16357987e-02 -3.58181782e-01 1.38272291e+00 1.64830526e+02 -5.15464394e-01 1.45213513e+02 -5.76747426e-01 -1.11541037e+00 1.40542818e+02 -16.5275 -5.7005 0.0001 0.0004 0.0009 4.1209 34.5278 53.2065 58.1246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2908 53.1667 57.6805 84.2280 111.7045 120.4568 165.2176 169.7326 176.9526 198.2718 203.8515 215.4205 221.8747 242.6915 245.9668 255.5028 262.7697 292.8186 302.3707 315.3297 336.9285 348.3368 351.7515 378.2129 394.0226 415.2998 427.1419 448.8829 459.4101 485.6952 509.0573 530.3754 589.7100 710.9521 733.3386 782.8519 829.4731 876.5301 901.7587 911.7104 914.0215 918.4864 921.4823 924.2456 928.4784 950.9025 954.9666 963.1119 1008.4120 1031.5831 1038.4076 1052.5296 1089.1752 1118.0224 1128.9046 1161.6785 1170.7069 1185.0133 1201.7962 1212.6493 1229.7165 1234.3234 1263.6792 1298.5919 1307.0894 1324.1289 1337.1362 1366.4617 1370.6641 1377.5784 1380.9949 1384.3418 1393.7602 1398.0938 1401.9155 1448.0918 1453.9072 1459.0350 1465.4823 1467.1859 1468.5153 1469.0045 1472.3125 1475.4996 1482.3975 1484.3095 1486.0757 1488.9860 1490.1629 1494.7974 1502.2827 1504.2072 1587.4306 2942.5280 2966.1474 2970.1587 2974.0473 2977.6524 2979.7306 2981.5081 2982.2873 2984.1708 3000.5080 3061.6417 3062.1443 3065.7069 3068.8418 3071.2417 3071.4358 3072.7206 3077.1153 3078.3718 3083.8327 3090.2541 3090.4321 3094.9910 3103.8997 3107.8286 3118.2620 3538.8021 3.1636 3.2495 2.0997 2.1435 3.5976 3.3831 1.2527 2.2502 3.0357 1.0468 1.1771 2.4689 1.2882 1.1282 1.0728 1.0663 1.0528 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