Gaussian 09 GINC-KIMIK2029 CBGUSER 000226417 EM64L-G09RevD.01 9-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 192.17119999999994 0 1 AuxInfo=1/0/N:13,16,9,10,7,8,6,15,12,11,14,5,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:40CCCC3C3CCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s2;s3;s3;s4;s5;s6;s11;s12s14;s14;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26836.inp" -scrdir="/scratch/" chk=000226417.chk nprocshared=4 mem=7500MB #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 000226417 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 2 3 6 17 4 7 8 5 9 10 5 11 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 32 15 33 34 35 36 15 16 37 38 39 40 1.5699 1.5699 1.5282 1.1029 1.5132 1.5359 1.5384 1.5131 1.5358 1.5384 1.4024 1.391 1.391 1.5161 1.095 1.0967 1.0953 1.0969 1.0933 1.0964 1.096 1.0955 1.0934 1.0974 1.0919 1.0964 1.09 1.0969 1.3956 1.0859 1.3957 1.085 1.0904 1.0945 1.0965 1.3998 1.4922 1.0873 1.0953 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 9 2 2 5 3 3 4 1 1 1 13 13 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 14 5 5 15 6 6 6 34 34 35 11 11 15 12 12 14 14 14 14 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 6 17 6 17 17 4 7 8 7 8 8 5 9 10 9 10 10 5 11 11 4 12 12 13 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 34 35 36 35 36 36 15 16 16 14 37 37 38 39 40 39 40 40 107.7082 114.8794 105.8183 114.8775 106.5535 106.2982 100.6856 114.9753 110.1076 110.067 112.0241 108.8527 100.6858 114.9642 110.1125 110.0742 112.0151 108.8593 111.9886 127.4726 120.5271 111.9853 127.4706 120.5322 111.352 112.182 108.9008 109.5236 108.1559 106.5304 111.4605 111.0125 112.5002 107.0314 107.9442 106.6063 111.6334 111.5919 111.043 107.0552 107.8458 107.4534 112.2715 110.6073 113.1605 106.2959 107.6782 106.423 111.5446 113.8777 110.9017 107.9572 106.4085 105.7151 118.9921 120.4624 120.544 118.9846 121.2559 119.7577 113.3049 112.0996 108.8881 109.8023 105.5565 106.7692 120.4808 119.8015 119.7173 120.4812 119.101 120.4163 111.1608 111.1226 110.0558 106.9823 108.6906 108.7289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 3 3 3 17 17 17 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 9 9 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 11 11 2 2 5 5 3 3 4 4 1 1 1 18 18 18 19 19 19 4 4 32 32 5 5 33 33 11 11 16 16 11 11 11 15 15 15 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 4 7 8 4 7 8 4 7 8 5 9 10 5 9 10 5 9 10 13 18 19 13 18 19 13 18 19 5 11 5 11 5 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 12 4 12 4 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 12 3 12 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 15 16 15 16 14 37 14 37 12 37 12 37 38 39 40 38 39 40 -25.2717 92.9628 -143.6612 -154.6808 -36.4463 86.9296 88.3887 -153.3767 -30.0008 25.2792 -92.959 143.6606 154.6893 36.4511 -86.9293 -87.8885 153.8733 30.4929 -172.882 63.9636 -53.7064 61.3417 -61.8127 -179.4828 -56.2251 -179.3795 62.9505 15.7499 -165.5013 -106.0111 72.7377 132.7324 -48.5188 65.4741 -175.308 -55.9356 178.2989 -62.4831 56.8893 -58.5672 60.6508 -179.9768 58.2553 178.0102 -62.1304 -52.9119 66.843 -173.2975 -174.8656 -55.1107 64.7487 -15.769 165.4967 105.9825 -72.7518 -132.7536 48.5121 55.1456 173.6968 -67.0029 -57.6777 60.8736 -179.8261 179.1906 -62.2582 57.0421 -51.9607 70.5368 -170.3769 59.2046 -178.2979 -59.2116 -178.8339 -56.3364 62.75 0.0132 178.8469 -178.8341 -0.0003 -179.009 0.5556 -0.3559 179.2087 178.9963 -0.5229 0.3589 -179.1603 -78.6339 46.3282 164.2357 46.0271 170.9892 -71.1033 161.7474 -73.2905 44.617 0.3532 -179.8881 -179.211 0.5477 -0.3612 -179.9324 179.1654 -0.4059 0.0053 179.5708 -179.7536 -0.188 30.0291 149.0608 -90.4435 -150.2104 -31.1787 89.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 51768 LenC2= 9870 LenP2D= 32816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00254 0.00260 0.00294 0.00295 0.00542 0.00697 0.00871 0.01005 0.01335 0.01562 0.01645 0.02097 0.02125 0.02150 0.02176 0.02181 0.02941 0.03483 0.03800 0.04407 0.04481 0.04867 0.05169 0.05333 0.05359 0.05402 0.05412 0.05464 0.05480 0.05505 0.05588 0.05590 0.05640 0.05671 0.05968 0.07110 0.07256 0.07459 0.07837 0.08947 0.10300 0.11932 0.12670 0.15111 0.15783 0.15935 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16071 0.16118 0.16222 0.16619 0.18460 0.19281 0.22472 0.22984 0.23691 0.24692 0.24987 0.25910 0.26803 0.28351 0.28465 0.28709 0.28960 0.29439 0.30578 0.31121 0.31422 0.33285 0.33570 0.33881 0.33972 0.34007 0.34042 0.34068 0.34082 0.34102 0.34133 0.34174 0.34199 0.34212 0.34216 0.34234 0.34297 0.34335 0.34425 0.34682 0.34713 0.34837 0.35123 0.35269 0.35314 0.35406 0.40119 0.42545 0.44603 0.46265 0.46742 0.47713 RFO step: Lambda=-6.39493371D-08. 1 2 0.00067533 0.00000041 0.00000040 0.00000018 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 D107 D108 D109 D110 D111 D112 D113 D114 3.00161 3.00260 2.92351 2.10227 2.89407 2.94575 2.92975 2.90083 2.94150 2.93553 2.67279 2.66456 2.66495 2.92081 2.09153 2.09728 2.08909 2.09005 2.08628 2.08864 2.09087 2.09173 2.08636 2.09018 2.08938 2.08895 2.08650 2.09134 2.68302 2.07494 2.67303 2.07290 2.08774 2.09127 2.09005 2.68519 2.87306 2.07362 2.08731 2.08731 2.09355 1.86844 1.98423 1.83621 2.05352 1.83642 1.86741 1.77981 1.98661 1.92919 1.90584 1.96559 1.89623 1.77378 1.98557 1.94896 1.91715 1.93413 1.90157 1.94628 2.23211 2.10429 1.95741 2.23475 2.09096 2.01232 1.92173 1.88108 1.90842 1.88458 1.84806 1.94347 1.91607 1.95385 1.88036 1.89083 1.87654 1.93864 1.94389 1.93251 1.88453 1.88769 1.87413 1.95404 1.91939 1.94181 1.87587 1.88949 1.88050 1.93529 1.94468 1.93604 1.88759 1.88063 1.87711 2.10036 2.10090 2.08191 2.08641 2.10739 2.08932 1.95540 1.93904 1.93291 1.87809 1.87401 1.88120 2.06853 2.10964 2.10488 2.11580 2.08929 2.07808 1.94677 1.94675 1.94045 1.88413 1.87121 1.87084 -0.40415 1.64587 -2.49773 -2.70217 -0.65215 1.48743 1.54344 -2.68973 -0.55015 0.39121 -1.66811 2.45378 2.65030 0.59098 -1.57032 -1.55623 2.66764 0.50634 -2.88794 1.22621 -0.78188 1.19153 -0.97750 -2.98560 -0.86865 -3.03768 1.23740 0.26675 -2.90912 -1.84048 1.26683 2.33459 -0.84128 1.14670 -3.05563 -0.97296 3.12238 -1.07995 1.00272 -1.01087 1.06998 -3.13053 1.04362 -3.13821 -1.05411 -0.93445 1.16691 -3.03217 -3.04805 -0.94669 1.13741 -0.23442 2.92047 1.87352 -1.25477 -2.30762 0.84727 0.98203 3.06620 -1.13486 -0.99275 1.09141 -3.10964 -3.11440 -1.03023 1.05190 -0.97553 1.12796 -3.06449 0.98844 3.09193 -1.10052 3.09973 -1.07997 1.01077 -0.02104 3.10848 -3.13122 -0.00169 -3.10498 0.04381 -0.00043 -3.13482 3.13199 -0.02211 0.00459 3.13368 -1.17439 0.92687 3.01695 1.00159 3.10286 -1.09025 3.00464 -1.17728 0.91280 -0.00038 3.12359 3.13409 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0.00004 -0.00002 0.00001 0.00009 0.00002 0.00011 -0.00001 0.00009 -0.00006 -0.00006 0.00009 -0.00023 -0.00007 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00004 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00009 0.00021 -0.00004 0.00002 -0.00024 -0.00009 -0.00007 0.00019 0.00008 -0.00004 -0.00010 -0.00006 -0.00003 0.00006 0.00002 0.00009 -0.00008 -0.00005 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00009 -0.00002 0.00011 -0.00004 -0.00001 0.00007 -0.00002 0.00002 0.00009 -0.00006 0.00000 -0.00004 0.00005 -0.00005 0.00006 -0.00002 0.00001 -0.00005 0.00018 0.00014 -0.00006 -0.00012 -0.00006 -0.00009 0.00007 -0.00013 0.00004 0.00009 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00004 0.00004 -0.00008 -0.00002 0.00000 0.00008 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00009 -0.00010 0.00007 0.00002 0.00003 0.00008 0.00009 0.00009 0.00021 -0.00019 -0.00018 -0.00007 -0.00016 -0.00016 -0.00004 -0.00014 -0.00025 -0.00024 0.00026 0.00015 0.00016 -0.00002 -0.00014 -0.00013 0.00011 0.00024 0.00012 -0.00025 -0.00012 -0.00024 0.00012 0.00025 0.00012 0.00000 0.00002 -0.00017 -0.00015 0.00000 0.00002 0.00012 0.00004 0.00007 0.00012 0.00005 0.00007 -0.00007 -0.00014 -0.00012 -0.00013 -0.00015 -0.00021 -0.00003 -0.00005 -0.00011 0.00013 0.00010 0.00004 0.00016 -0.00002 0.00025 0.00007 0.00019 0.00001 0.00029 0.00034 0.00028 0.00024 0.00029 0.00023 0.00031 0.00037 0.00031 0.00022 0.00029 0.00020 0.00014 0.00021 0.00012 0.00017 0.00024 0.00015 -0.00011 0.00006 -0.00013 0.00004 -0.00007 -0.00019 -0.00004 -0.00016 0.00016 0.00027 -0.00004 0.00008 0.00058 0.00055 0.00047 0.00046 0.00043 0.00035 0.00051 0.00048 0.00040 0.00005 0.00011 0.00017 0.00023 0.00005 0.00004 -0.00007 -0.00007 -0.00005 -0.00005 -0.00011 -0.00011 0.00187 0.00176 0.00185 0.00193 0.00183 0.00191 0.00007 0.00002 0.00006 -0.00002 0.00009 -0.00009 -0.00005 0.00012 -0.00024 -0.00010 0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00003 0.00001 0.00002 0.00006 0.00000 0.00000 0.00004 0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00004 0.00005 0.00000 0.00003 0.00001 -0.00003 0.00019 0.00021 -0.00017 0.00004 -0.00017 -0.00016 -0.00013 0.00028 0.00006 0.00004 -0.00015 -0.00010 -0.00012 0.00009 -0.00002 0.00009 -0.00002 -0.00003 0.00007 -0.00007 0.00001 0.00004 -0.00002 -0.00001 -0.00006 0.00001 -0.00006 0.00007 -0.00008 0.00013 -0.00002 0.00001 0.00014 -0.00008 0.00000 -0.00007 0.00005 -0.00004 0.00009 -0.00005 0.00000 -0.00006 0.00021 0.00016 0.00000 -0.00018 -0.00010 -0.00012 0.00007 -0.00007 0.00001 0.00011 -0.00006 -0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00006 0.00010 -0.00002 -0.00012 0.00005 0.00005 -0.00008 0.00003 -0.00004 0.00002 -0.00001 -0.00004 0.00004 -0.00011 -0.00012 0.00007 0.00000 0.00006 0.00011 0.00010 0.00020 0.00031 -0.00029 -0.00019 -0.00007 -0.00010 0.00001 0.00012 -0.00007 -0.00015 -0.00017 0.00043 0.00035 0.00033 0.00012 0.00004 0.00002 0.00095 0.00089 0.00076 0.00043 0.00037 0.00025 0.00075 0.00069 0.00056 -0.00011 0.00010 -0.00038 -0.00017 -0.00018 0.00003 0.00009 -0.00001 0.00000 0.00012 0.00002 0.00002 -0.00011 -0.00021 -0.00020 -0.00033 -0.00039 -0.00043 -0.00012 -0.00018 -0.00022 -0.00001 -0.00007 -0.00011 0.00004 -0.00006 0.00013 0.00002 0.00014 0.00003 0.00024 0.00026 0.00022 0.00028 0.00029 0.00025 0.00026 0.00028 0.00024 0.00058 0.00072 0.00061 0.00042 0.00055 0.00044 0.00050 0.00063 0.00052 0.00004 0.00014 -0.00015 -0.00006 -0.00023 -0.00034 0.00000 -0.00011 0.00015 0.00028 0.00004 0.00016 -0.00011 0.00001 -0.00017 -0.00009 0.00004 -0.00014 0.00006 0.00019 0.00000 0.00007 0.00018 0.00017 0.00029 0.00003 0.00001 -0.00009 -0.00011 -0.00008 -0.00006 -0.00020 -0.00018 0.00184 0.00169 0.00180 0.00196 0.00181 0.00192 3.00168 3.00262 2.92357 2.10225 2.89416 2.94566 2.92970 2.90095 2.94127 2.93543 2.67282 2.66456 2.66492 2.92081 2.09149 2.09729 2.08908 2.09010 2.08627 2.08867 2.09090 2.09173 2.08638 2.09023 2.08937 2.08895 2.08654 2.09139 2.68299 2.07495 2.67305 2.07291 2.08773 2.09127 2.09013 2.68515 2.87311 2.07362 2.08734 2.08732 2.09352 1.86863 1.98444 1.83604 2.05357 1.83625 1.86725 1.77968 1.98689 1.92925 1.90588 1.96544 1.89613 1.77366 1.98567 1.94894 1.91724 1.93411 1.90154 1.94635 2.23204 2.10430 1.95744 2.23472 2.09095 2.01226 1.92174 1.88102 1.90848 1.88450 1.84819 1.94346 1.91608 1.95400 1.88028 1.89084 1.87647 1.93869 1.94384 1.93260 1.88448 1.88770 1.87408 1.95425 1.91955 1.94181 1.87569 1.88940 1.88038 1.93536 1.94460 1.93605 1.88770 1.88057 1.87706 2.10034 2.10087 2.08195 2.08642 2.10744 2.08926 1.95550 1.93902 1.93279 1.87814 1.87407 1.88112 2.06856 2.10960 2.10490 2.11580 2.08925 2.07812 1.94666 1.94663 1.94051 1.88413 1.87127 1.87096 -0.40405 1.64607 -2.49742 -2.70246 -0.65234 1.48736 1.54334 -2.68972 -0.55003 0.39114 -1.66826 2.45361 2.65073 0.59133 -1.56998 -1.55611 2.66768 0.50637 -2.88699 1.22710 -0.78112 1.19196 -0.97712 -2.98535 -0.86791 -3.03699 1.23796 0.26664 -2.90902 -1.84087 1.26666 2.33441 -0.84125 1.14679 -3.05564 -0.97296 3.12249 -1.07994 1.00274 -1.01098 1.06978 -3.13073 1.04329 -3.13860 -1.05454 -0.93457 1.16672 -3.03239 -3.04806 -0.94676 1.13731 -0.23438 2.92041 1.87365 -1.25475 -2.30748 0.84731 0.98227 3.06646 -1.13464 -0.99247 1.09171 -3.10939 -3.11414 -1.02995 1.05213 -0.97494 1.12868 -3.06388 0.98886 3.09248 -1.10008 3.10022 -1.07934 1.01129 -0.02100 3.10862 -3.13137 -0.00175 -3.10521 0.04347 -0.00042 -3.13493 3.13214 -0.02183 0.00463 3.13384 -1.17451 0.92689 3.01678 1.00151 3.10290 -1.09039 3.00470 -1.17709 0.91280 -0.00031 3.12377 3.13427 -0.02483 -0.00545 3.13163 -3.13479 0.00230 0.00327 -3.13385 -3.12087 0.02520 0.52755 2.63579 -1.56013 -2.63191 -0.52367 1.56359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.004335 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.778919e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 2 3 6 17 4 7 8 5 9 10 5 11 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 32 15 33 34 35 36 15 16 37 38 39 40 1.5884 1.5889 1.5471 1.1125 1.5315 1.5588 1.5504 1.5351 1.5566 1.5534 1.4144 1.41 1.4102 1.5456 1.1068 1.1098 1.1055 1.106 1.104 1.1053 1.1064 1.1069 1.1041 1.1061 1.1056 1.1054 1.1041 1.1067 1.4198 1.098 1.4145 1.0969 1.1048 1.1067 1.106 1.4209 1.5204 1.0973 1.1046 1.1046 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 9 2 2 5 3 3 4 1 1 1 13 13 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 14 5 5 15 6 6 6 34 34 35 11 11 15 12 12 14 14 14 14 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 6 17 6 17 17 4 7 8 7 8 8 5 9 10 9 10 10 5 11 11 4 12 12 13 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 34 35 36 35 36 36 15 16 16 14 37 37 38 39 40 39 40 40 107.0539 113.6883 105.207 117.6582 105.2193 106.9946 101.9754 113.8241 110.5344 109.1965 112.62 108.646 101.6299 113.765 111.667 109.8446 110.8175 108.9518 111.5137 127.8905 120.5671 112.1511 128.0416 119.8031 115.2972 110.1072 107.7781 109.3442 107.9783 105.8862 111.3528 109.783 111.9475 107.7366 108.3366 107.5178 111.0758 111.3764 110.7247 107.9755 108.1569 107.3798 111.9583 109.9729 111.2574 107.4795 108.2601 107.7448 110.8838 111.4217 110.9268 108.1507 107.7522 107.5505 120.3417 120.3727 119.2844 119.5427 120.7443 119.7091 112.0361 111.0989 110.7474 107.6065 107.373 107.7847 118.5182 120.8735 120.6005 121.2266 119.7075 119.0654 111.5418 111.5406 111.1793 107.9524 107.2124 107.1914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 3 3 3 17 17 17 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 9 9 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 11 11 2 2 5 5 3 3 4 4 1 1 1 18 18 18 19 19 19 4 4 32 32 5 5 33 33 11 11 16 16 11 11 11 15 15 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 4 7 8 4 7 8 4 7 8 5 9 10 5 9 10 5 9 10 13 18 19 13 18 19 13 18 19 5 11 5 11 5 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 12 4 12 4 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 12 3 12 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 15 16 15 16 14 37 14 37 12 37 12 37 38 39 40 38 39 -23.156 94.3015 -143.1096 -154.8231 -37.3657 85.2232 88.4325 -154.1101 -31.5211 22.4145 -95.5758 140.5913 151.8508 33.8605 -89.9725 -89.1655 152.8442 29.0113 -165.4669 70.2568 -44.7987 68.2698 -56.0065 -171.062 -49.7702 -174.0465 70.898 15.2836 -166.6804 -105.452 72.584 133.7624 -48.2017 65.7011 -175.0747 -55.7462 178.899 -61.8768 57.4517 -57.9186 61.3056 -179.366 59.7949 -179.8063 -60.3958 -53.54 66.8588 -173.7307 -174.6404 -54.2416 65.1689 -13.4314 167.3306 107.3448 -71.8932 -132.2169 48.5451 56.2662 175.6801 -65.0226 -56.8804 62.5334 -178.1692 -178.4419 -59.028 60.2693 -55.8935 64.6275 -175.5821 56.6334 177.1544 -63.0552 177.6012 -61.8778 57.9126 -1.2056 178.1028 -179.4055 -0.0971 -177.9022 2.5102 -0.0244 -179.612 179.4498 -1.2669 0.2631 179.5464 -67.2877 53.106 172.8585 57.3871 177.7808 -62.4667 172.1533 -67.453 52.2995 -0.0217 178.9685 179.5703 -1.4395 -0.3142 179.4289 -179.6049 0.1381 0.192 -179.5527 -178.801 1.4543 30.1208 150.9231 -89.4917 -150.91 -30.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 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3.311497 3.153640 2.832373 0.000000 2.612641 4.012660 3.339260 5.026151 4.743792 1.545624 4.523834 4.601352 3.625474 3.505006 6.412207 5.971804 0.000000 4.816506 3.915802 4.371175 2.454909 2.846531 6.238534 4.551982 4.538921 5.139732 5.213215 1.419794 2.470604 7.384836 0.000000 4.794058 4.331555 3.908450 2.810665 2.440637 6.229985 5.071010 5.221167 4.567777 4.492265 2.441574 1.414505 7.175878 1.420939 0.000000 6.256725 5.199893 5.890248 3.852297 4.366744 7.653656 5.681229 5.586719 6.608632 6.701833 2.557858 3.861989 8.851278 1.520357 2.555384 0.000000 1.112471 2.165079 2.165701 2.853054 2.857229 2.153377 3.498519 2.545371 3.492030 2.559385 4.105205 4.114556 2.752942 5.076688 5.058703 6.474643 0.000000 2.189894 2.959283 2.920282 4.040057 4.015282 1.106788 2.782793 3.968735 2.715820 3.960429 5.340412 5.307052 2.178814 6.385894 6.351291 7.782942 3.079978 0.000000 2.161850 2.724331 3.594264 4.155862 4.503745 1.109831 2.938178 2.997520 4.065367 4.437541 5.366555 5.906783 2.163240 6.603498 6.810175 7.922989 2.530163 1.768945 0.000000 2.952200 2.215171 4.048247 3.493631 4.299231 2.747157 1.105498 2.765569 4.233051 5.430259 4.322084 5.592524 4.245778 5.622216 6.140426 6.727841 3.746024 2.513110 2.385529 0.000000 3.582892 2.195506 4.300071 2.773725 3.896523 4.058229 1.106009 2.769880 4.602603 5.779530 3.059410 4.934362 5.601906 4.312082 5.094698 5.200289 4.324537 3.874790 3.895626 1.786154 0.000000 2.883224 2.221536 3.235510 2.769930 3.261500 3.144078 1.104013 3.507358 3.057582 4.777357 3.606492 4.352343 4.594361 4.630043 4.923308 5.812380 3.919346 2.616400 3.407515 1.791340 1.782464 0.000000 2.829751 2.204000 3.930036 2.786550 3.697248 3.829364 3.501759 1.105263 5.255767 4.587944 3.329063 4.787435 4.806526 4.517309 5.114574 5.549832 2.369648 4.607204 3.573813 3.812162 3.762317 4.381079 0.000000 3.555752 2.208690 4.664736 2.894894 4.210475 4.325076 2.734414 1.106441 5.659609 5.736022 3.032677 5.283682 5.642644 4.407957 5.352845 5.205169 3.617726 4.770211 3.884336 3.036667 2.517720 3.772398 1.789029 0.000000 2.830011 2.200771 4.324223 3.519406 4.479224 3.100855 2.815113 1.106893 5.291390 5.236709 4.252203 5.786999 4.237927 5.623019 6.254227 6.675604 2.764975 3.757856 2.401906 2.601204 3.195183 3.825485 1.791452 1.783558 0.000000 2.884438 3.256271 2.219708 3.310653 2.778558 3.172510 3.061767 4.785205 1.104054 3.512133 4.417463 3.609038 4.087296 4.999117 4.643118 6.384063 3.919241 2.562637 4.027175 3.612618 3.874412 2.193899 5.323816 5.367436 5.148420 0.000000 3.583171 4.314504 2.196021 3.939849 2.794696 4.127727 4.599935 5.792063 1.106073 2.759611 4.996147 3.083617 4.561604 5.181064 4.351231 6.598794 4.321431 3.804807 5.160050 5.230323 5.374489 3.863067 6.036836 6.474335 6.269695 1.782111 0.000000 2.942659 4.053416 2.212090 4.327394 3.501990 2.827284 4.238671 5.407738 1.105650 2.789257 5.631654 4.335798 3.017074 6.203431 5.637240 7.684663 3.727582 2.427354 3.904724 4.504801 5.238948 3.623418 5.750530 6.241902 5.573386 1.790631 1.786421 0.000000 2.821092 3.902588 2.204387 3.661481 2.776779 3.903164 5.231974 4.564009 3.505652 1.105425 4.743866 3.333106 3.909615 5.105111 4.490216 6.526090 2.353695 4.578789 4.657698 5.744647 6.000906 5.295947 4.101698 5.490152 5.040918 4.382241 3.770322 3.819286 0.000000 2.899084 4.374807 2.210216 4.494851 3.510319 3.313926 5.349413 5.283833 2.803535 1.104129 5.791173 4.217513 2.856821 6.263124 5.576423 7.763722 2.828558 3.792570 4.286223 5.661857 6.315329 5.189182 5.111948 6.297293 5.501831 3.830330 3.140210 2.607277 1.789273 0.000000 3.566599 4.635706 2.205884 4.147468 2.829200 4.474537 5.635205 5.709871 2.764476 1.106687 5.202441 2.940478 4.458653 5.280598 4.299022 6.718978 3.619011 4.772479 5.459890 6.247585 6.426182 5.339424 5.481728 6.558486 6.234804 3.785447 2.530554 3.115304 1.786820 1.783478 0.000000 4.332164 2.917869 4.629328 2.181614 3.448803 5.540591 3.350078 3.022687 5.490270 5.751535 1.098012 3.930375 6.895044 2.178657 3.436872 2.759123 4.595905 5.743519 5.545698 4.258005 2.807942 3.878982 3.284386 2.499516 4.051246 5.135174 5.940185 6.407401 5.586948 6.629242 6.205790 0.000000 4.342126 4.620583 2.929157 3.443726 2.184859 5.603807 5.443578 5.783257 3.352764 3.010499 3.929215 1.096932 6.166302 3.458510 2.177622 4.732233 4.620356 5.700933 6.458458 6.372012 5.878216 5.066409 5.643921 6.287214 6.622811 3.865222 2.815373 4.271481 3.323531 4.011233 2.422988 5.027199 0.000000 2.961373 4.476139 3.129192 5.227199 4.650391 2.211525 4.991139 5.306001 3.149778 3.047155 6.636634 5.718366 1.104785 7.442699 7.028989 8.949626 3.192589 2.529874 3.099573 4.876908 6.087618 4.842791 5.461673 6.343215 5.112043 3.810973 3.921113 2.358500 3.674813 2.214135 3.826730 7.263401 5.725075 0.000000 2.841628 4.243791 3.651260 5.207585 4.954596 2.201158 5.045975 4.545862 4.301856 3.499186 6.546356 6.146634 1.106652 7.506059 7.313343 8.948518 2.524606 3.106487 2.563756 4.812705 6.063245 5.283965 4.514683 5.636102 4.169877 4.873226 5.170813 3.826224 3.601259 2.849577 4.518288 7.008579 6.345923 1.784616 0.000000 3.556568 4.794928 4.360465 5.944826 5.753867 2.196215 5.057611 5.279676 4.431003 4.579493 7.310553 7.004244 1.106007 8.348063 8.194259 9.794264 3.744491 2.543684 2.459076 4.561772 6.122123 5.124057 5.586530 6.266694 4.728574 4.756442 5.375487 3.683769 5.004236 3.856722 5.488691 7.710953 7.202053 1.781431 1.787632 0.000000 5.826720 5.427821 4.816340 3.907960 3.434243 7.253377 6.130779 6.293448 5.361417 5.212763 3.434537 2.177920 8.125881 2.176723 1.097314 2.750403 6.056142 7.350627 7.876339 7.209082 6.115088 5.918566 6.131634 6.390500 7.336383 5.479572 4.958813 6.418598 5.202762 6.295827 4.824076 4.341136 2.501942 7.894995 8.249730 9.157781 0.000000 6.470115 5.272132 6.358613 4.111903 4.889751 7.840268 5.773011 5.353952 7.207055 7.192286 2.724147 4.620764 9.079670 2.182831 3.430174 1.104555 6.594508 8.049780 7.962531 6.740132 5.179740 6.095341 5.283440 4.811661 6.419309 6.956577 7.334100 8.243711 6.905836 8.224001 7.346311 2.516112 5.565707 9.303184 9.106965 9.990751 3.745332 0.000000 6.933005 6.032141 6.412124 4.605955 4.882741 8.392286 6.644378 6.417188 7.163498 7.017631 3.431505 4.114145 9.485627 2.182818 2.719520 1.104558 7.060070 8.567411 8.730422 7.701897 6.241442 6.733792 6.238979 6.113391 7.521348 7.060655 7.024121 8.243522 6.777821 8.111614 6.902673 3.753463 4.809008 9.508614 9.521530 10.477529 2.504574 1.786671 0.000000 6.762948 5.636325 6.361134 4.350751 4.868189 8.062195 5.832387 6.147168 6.853449 7.310552 3.089974 4.358309 9.333285 2.180803 3.087133 1.107859 7.131432 8.047046 8.335415 6.882979 5.246309 5.841107 6.279025 5.691972 7.195354 6.481477 6.801356 7.943004 7.272545 8.349226 7.287458 3.195799 5.186292 9.408372 9.544888 10.227598 3.186557 1.780902 1.780664 0.000000 0.9040808 0.3838280 0.3084426 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= 204 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 51768 LenC2= 9819 LenP2D= 32513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.798429041118 -622.940820994152 -0.142391953034 -623.216617808352 -0.275796814200 -623.215981258500 0.000636549852 -623.224290069109 -0.008308810609 -623.224991246659 -0.000701177550 -623.225004782524 -0.000013535865 -623.225006412666 -0.000001630142 -623.225252371021 -0.000245958355 -623.225252872285 -0.000000501264 -623.225252764780 0.000000107505 -623.225252924674 -0.000000159894 -623.225252927441 -0.000000002767 -623.225252927685 -0.000000000244 -623.225252927728 -0.000000000044 -623.225252927736 -0.000000000007 -623.225252928 16 6.207108413494e+02 -3.790091796213e+03 1.373818335951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 983040000 MDV= 746651367 LenX= 746651367 LenY= 746607662 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.76870924e-02 -1.11130037e-01 5.89788417e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005152411 -0.004724853 0.011940992 -0.000550641 0.001429782 -0.006836611 -0.006937535 -0.000795223 -0.008299267 -0.003263775 -0.002882005 0.000671400 -0.005510108 0.001854073 -0.000534766 0.005261741 -0.000399148 -0.004084609 -0.001697131 -0.001753175 0.004631456 0.001140167 -0.001009777 -0.001351475 0.002487276 0.001227244 0.007078723 0.007289209 0.008712956 -0.003300543 -0.005409337 -0.003998903 0.001273869 -0.000953735 0.006981308 0.001977952 -0.020671510 -0.004736775 0.000807840 0.012924072 -0.001730456 -0.002544982 0.001773055 0.008047926 0.000619208 0.007610770 -0.001878265 -0.003728279 0.001521651 0.001223171 -0.004836540 0.001608801 -0.000438805 0.006965533 -0.000903146 -0.008280865 -0.001468438 -0.006103255 -0.003518184 0.000054832 0.005443910 -0.003526488 -0.000557654 -0.000737357 0.005473806 0.004745675 0.000706573 0.003303724 -0.005014320 0.004396809 -0.004990429 0.002234400 -0.006400979 -0.003659030 0.000154676 0.001888673 -0.005395189 0.004677270 0.003849267 0.005296052 -0.000369515 -0.008556416 0.000216155 -0.001146307 0.001365290 -0.002962756 -0.005355109 -0.007186369 -0.001329488 0.001550815 0.004758739 0.006215240 0.002026608 0.003035175 -0.007044263 -0.001049381 -0.002537721 0.007641590 -0.000559849 0.002355868 0.007743091 0.001263522 0.001675865 0.002640355 -0.005834356 -0.008484951 -0.001435453 -0.000158794 0.006445327 0.002540216 -0.000694974 0.001850896 -0.006216330 -0.000581819 0.005242309 0.004085578 -0.000496439 0.006424936 -0.001926406 0.006129255 0.020671510 0.004875399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.236730382041 -623.236742973196 -0.000012591155 -623.236742948602 0.000000024594 -623.236743001529 -0.000000052927 -623.236743003012 -0.000000001483 -623.236743004152 -0.000000001140 -623.236743004159 -0.000000000007 -623.236743004177 -0.000000000018 -623.236743004 8 6.197287512295e+02 -3.753583228966e+03 1.356141554934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 983040000 MDV= 746651367 LenX= 746651367 LenY= 746607662 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17440 0.81395 0.71878 0.63491 0.85780 0.83541 0.89821 0.04142 -0.00994 0.13148 1.17438 0.81380 0.71846 0.57911 0.85081 0.86439 0.85136 0.09985 -0.01988 -0.03741 1.17438 0.81383 0.71872 0.57767 0.85250 0.86155 0.85176 0.05608 0.00708 -0.04561 1.17440 0.81368 0.75298 0.44281 0.91737 0.91133 0.75912 -0.10287 -0.19788 0.21717 1.17439 0.81371 0.75162 0.44911 0.90529 0.91796 0.76687 -0.11435 -0.19688 0.21788 1.17428 0.81422 0.72210 0.64553 0.85766 0.89584 0.90817 0.06675 0.15421 0.18071 1.17427 0.81421 0.72369 0.71812 0.92039 0.90743 0.87125 0.22067 0.24087 0.15859 1.17427 0.81422 0.72489 0.71201 0.91622 0.89197 0.89254 0.23173 0.19976 0.20049 1.17427 0.81420 0.72323 0.72231 0.91518 0.91351 0.87119 0.22404 0.24585 0.15786 1.17427 0.81420 0.72423 0.71848 0.91863 0.88984 0.89294 0.23643 0.19391 0.20447 1.17434 0.81390 0.74514 0.58417 0.92058 0.92901 0.77844 0.14384 0.25264 0.26221 1.17436 0.81398 0.74886 0.55465 0.91927 0.93810 0.76476 0.06034 0.20407 0.25775 1.17425 0.81432 0.72227 0.70431 0.88933 0.90433 0.90789 0.18135 0.20634 0.22121 1.17442 0.81402 0.75618 0.39441 0.89935 0.91373 0.75789 -0.13949 -0.23862 0.20832 1.17439 0.81404 0.74932 0.56331 0.92401 0.91564 0.77130 0.16434 0.08515 0.25969 1.17420 0.81431 0.72303 0.73201 0.87990 0.92732 0.92264 0.16857 0.24765 0.23544 0.51632 0.29075 0.51699 0.26082 0.51519 0.29247 0.51284 0.26493 0.51145 0.27219 0.51344 0.26445 0.51094 0.26615 0.51186 0.27945 0.51124 0.27589 0.51338 0.26398 0.51132 0.27316 0.51280 0.26787 0.51106 0.26696 0.51378 0.25840 0.51223 0.28150 0.51685 0.24366 0.51699 0.25004 0.51368 0.27335 0.51065 0.27775 0.51131 0.27466 0.51676 0.25739 0.51070 0.26599 0.51051 0.26699 0.50758 0.25983 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.096416 0.105134 0.132051 0.311896 0.314394 -0.419461 -0.749493 -0.758104 -0.761644 -0.767398 -0.604259 -0.436142 -0.725609 0.459791 -0.421202 -0.825074 0.192931 0.222186 0.192339 0.222236 0.216363 0.222110 0.222914 0.208686 0.212876 0.222635 0.215519 0.219334 0.221978 0.227820 0.206277 0.239492 0.232966 0.212972 0.211601 0.214038 0.225857 0.223312 0.222497 0.232596 0.00000 -8.31139892e-02 -1.22662307e-01 4.21284976e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2113 -0.3118 0.1071 0.3915 -94.5185 -95.9810 -102.7571 -0.0608 0.1008 0.3840 3.2337 1.7712 -5.0049 -0.0608 0.1008 0.3840 52.8827 8.5672 -2.6057 17.3910 -1.4489 1.4366 3.3487 -0.9573 1.1055 -0.5238 -3433.2512 -1381.1098 -490.5744 39.4653 -14.1508 22.2148 -0.2223 3.0923 -7.2513 -800.6236 -690.7797 -336.2947 -1.8351 -4.6582 0.3678 0 -623.236743 4.782E-9 1.711E-5 2.4041944,1.3168213,-3.7210158,-0.0452263,0.0749056,0.2855031 C01 [X(C16H24)] -0.083114 -0.1226623 0.0421285 @ 0.000027450 0.000009660 0.000024024 -0.000036313 -0.000050199 0.000015949 -0.000076805 0.000051754 0.000007987 0.000027388 0.000005257 0.000000794 0.000035836 0.000005261 -0.000001515 -0.000024686 -0.000007711 0.000016988 0.000008344 0.000016297 -0.000025603 0.000002651 0.000015831 0.000016437 0.000025613 -0.000026738 -0.000074488 0.000015125 -0.000033128 -0.000000799 0.000002800 0.000001682 0.000009056 -0.000025460 -0.000011243 -0.000014396 0.000009205 0.000017135 -0.000004488 -0.000022591 0.000021704 -0.000003644 0.000008912 -0.000015930 -0.000017890 0.000029355 -0.000005355 0.000019884 0.000001734 0.000005066 0.000004117 0.000007401 0.000007529 -0.000008817 0.000002182 0.000001296 -0.000000391 0.000007933 0.000000252 0.000003039 0.000006949 -0.000005382 0.000009997 0.000003912 -0.000014241 0.000004255 0.000002169 -0.000004207 -0.000002311 0.000006422 -0.000006443 0.000008050 0.000003130 -0.000007894 0.000003858 -0.000004154 0.000021188 0.000015206 -0.000004401 0.000009910 0.000014667 -0.000002516 0.000004814 0.000001871 0.000001662 0.000002879 -0.000001589 -0.000013366 -0.000000090 0.000007290 0.000001210 0.000005476 -0.000006676 -0.000000864 -0.000003564 0.000009453 0.000005488 0.000002744 -0.000001161 0.000002291 -0.000001430 -0.000002995 -0.000001652 -0.000003201 -0.000004973 -0.000007363 -0.000016720 0.000000573 -0.000003890 0.000003518 -0.000004448 -0.000005436 0.000001858 -0.000016271 -0.000007529 0.000013257 0.000005436 -0.000008137 -0.000010895 -0.000006478 192.17119999999994 AuxInfo=1/0/N:13,16,9,10,7,8,6,15,12,11,14,5,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:40CCCC3C3CCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s2;s3;s3;s4;s5;s6;s11;s12s14;s14;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000226417 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:13,16,9,10,7,8,6,15,12,11,14,5,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:40CCCC3C3CCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s2;s3;s3;s4;s5;s6;s11;s12s14;s14;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27468.inp" -scrdir="/scratch/" chk=000226417-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 000226417 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000139 0.000028 0.165513 0.027390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.740980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.4761743704 208 480 208 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 40 40 40 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 0 192.17119999999994 AuxInfo=1/0/N:13,16,9,10,7,8,6,15,12,11,14,5,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:40CCCC3C3CCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s2;s3;s3;s4;s5;s6;s11;s12s14;s14;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.588385 0.000000 1.588906 2.554976 0.000000 2.424427 1.531474 2.448289 0.000000 2.421650 2.436100 1.535055 1.414377 0.000000 1.547055 2.625043 2.683302 3.805567 3.823283 0.000000 2.636887 1.558825 3.445267 2.518983 3.390924 2.982033 0.000000 2.579566 1.550358 3.833228 2.564262 3.658981 3.369792 2.525651 0.000000 2.634564 3.456732 1.556578 3.427321 2.530140 3.045547 3.711679 4.922251 0.000000 2.600061 3.832176 1.553414 3.639665 2.542520 3.501094 4.923015 4.807313 2.531132 0.000000 3.801886 2.643108 3.780587 1.410028 2.452966 5.148212 3.300451 3.182134 4.654488 4.849304 0.000000 3.801403 3.765430 2.648237 2.443752 1.410230 5.179161 4.606176 4.876707 3.311498 3.153640 2.832373 0.000000 2.612641 4.012660 3.339261 5.026151 4.743792 1.545624 4.523834 4.601352 3.625475 3.505006 6.412208 5.971805 0.000000 4.816506 3.915802 4.371175 2.454909 2.846532 6.238534 4.551982 4.538921 5.139732 5.213215 1.419793 2.470604 7.384837 0.000000 4.794058 4.331555 3.908450 2.810664 2.440637 6.229985 5.071010 5.221167 4.567777 4.492265 2.441574 1.414505 7.175878 1.420939 0.000000 6.256724 5.199893 5.890248 3.852296 4.366744 7.653655 5.681229 5.586718 6.608631 6.701833 2.557857 3.861988 8.851277 1.520356 2.555383 0.000000 1.112472 2.165079 2.165702 2.853054 2.857230 2.153377 3.498519 2.545370 3.492031 2.559385 4.105205 4.114557 2.752942 5.076689 5.058703 6.474642 0.000000 2.189893 2.959283 2.920282 4.040057 4.015281 1.106787 2.782793 3.968735 2.715820 3.960429 5.340412 5.307052 2.178814 6.385894 6.351291 7.782941 3.079978 0.000000 2.161850 2.724331 3.594264 4.155862 4.503745 1.109831 2.938179 2.997521 4.065368 4.437540 5.366555 5.906783 2.163240 6.603498 6.810175 7.922989 2.530163 1.768945 0.000000 2.952200 2.215171 4.048247 3.493631 4.299230 2.747157 1.105497 2.765569 4.233050 5.430258 4.322084 5.592524 4.245778 5.622215 6.140426 6.727840 3.746024 2.513110 2.385530 0.000000 3.582892 2.195505 4.300071 2.773725 3.896523 4.058230 1.106009 2.769880 4.602603 5.779530 3.059410 4.934361 5.601907 4.312081 5.094697 5.200288 4.324537 3.874790 3.895627 1.786154 0.000000 2.883224 2.221536 3.235511 2.769930 3.261501 3.144078 1.104012 3.507359 3.057582 4.777357 3.606492 4.352344 4.594361 4.630043 4.923309 5.812380 3.919347 2.616400 3.407516 1.791339 1.782464 0.000000 2.829751 2.204000 3.930036 2.786550 3.697248 3.829364 3.501760 1.105263 5.255767 4.587944 3.329063 4.787435 4.806525 4.517309 5.114574 5.549832 2.369647 4.607203 3.573813 3.812163 3.762317 4.381080 0.000000 3.555752 2.208690 4.664736 2.894895 4.210475 4.325076 2.734415 1.106442 5.659610 5.736022 3.032677 5.283682 5.642644 4.407957 5.352845 5.205169 3.617725 4.770211 3.884336 3.036667 2.517720 3.772398 1.789030 0.000000 2.830012 2.200771 4.324224 3.519406 4.479225 3.100855 2.815113 1.106894 5.291391 5.236709 4.252204 5.786999 4.237927 5.623020 6.254227 6.675604 2.764975 3.757855 2.401906 2.601203 3.195183 3.825485 1.791452 1.783558 0.000000 2.884437 3.256271 2.219709 3.310653 2.778558 3.172510 3.061766 4.785205 1.104054 3.512132 4.417463 3.609039 4.087296 4.999117 4.643118 6.384062 3.919241 2.562636 4.027175 3.612618 3.874411 2.193900 5.323816 5.367436 5.148420 0.000000 3.583170 4.314505 2.196021 3.939849 2.794696 4.127726 4.599935 5.792063 1.106072 2.759611 4.996148 3.083618 4.561604 5.181064 4.351232 6.598794 4.321432 3.804807 5.160050 5.230322 5.374489 3.863067 6.036836 6.474336 6.269695 1.782111 0.000000 2.942658 4.053416 2.212090 4.327394 3.501990 2.827284 4.238670 5.407738 1.105650 2.789257 5.631654 4.335798 3.017075 6.203431 5.637239 7.684662 3.727582 2.427354 3.904725 4.504800 5.238948 3.623418 5.750530 6.241902 5.573386 1.790631 1.786421 0.000000 2.821091 3.902588 2.204386 3.661481 2.776779 3.903163 5.231974 4.564008 3.505652 1.105425 4.743866 3.333106 3.909615 5.105111 4.490217 6.526090 2.353695 4.578788 4.657698 5.744646 6.000906 5.295947 4.101698 5.490152 5.040918 4.382240 3.770322 3.819286 0.000000 2.899084 4.374808 2.210217 4.494852 3.510320 3.313925 5.349413 5.283833 2.803535 1.104129 5.791174 4.217514 2.856821 6.263125 5.576424 7.763722 2.828559 3.792570 4.286223 5.661857 6.315329 5.189183 5.111948 6.297293 5.501832 3.830330 3.140210 2.607277 1.789273 0.000000 3.566599 4.635706 2.205883 4.147468 2.829200 4.474536 5.635205 5.709871 2.764475 1.106687 5.202442 2.940478 4.458653 5.280598 4.299023 6.718978 3.619011 4.772478 5.459890 6.247585 6.426181 5.339424 5.481728 6.558487 6.234804 3.785447 2.530554 3.115304 1.786820 1.783478 0.000000 4.332164 2.917870 4.629328 2.181615 3.448803 5.540591 3.350079 3.022687 5.490270 5.751535 1.098011 3.930374 6.895044 2.178656 3.436871 2.759122 4.595905 5.743519 5.545699 4.258005 2.807943 3.878983 3.284387 2.499517 4.051246 5.135174 5.940185 6.407401 5.586948 6.629242 6.205790 0.000000 4.342125 4.620583 2.929157 3.443725 2.184859 5.603806 5.443578 5.783256 3.352764 3.010499 3.929215 1.096932 6.166302 3.458510 2.177622 4.732232 4.620356 5.700933 6.458458 6.372011 5.878215 5.066410 5.643921 6.287214 6.622811 3.865222 2.815374 4.271481 3.323530 4.011233 2.422988 5.027198 0.000000 2.961373 4.476140 3.129193 5.227199 4.650391 2.211525 4.991139 5.306002 3.149778 3.047155 6.636634 5.718367 1.104785 7.442700 7.028990 8.949626 3.192590 2.529874 3.099573 4.876908 6.087619 4.842792 5.461673 6.343216 5.112043 3.810973 3.921113 2.358500 3.674813 2.214135 3.826730 7.263402 5.725076 0.000000 2.841627 4.243790 3.651260 5.207585 4.954595 2.201157 5.045975 4.545861 4.301856 3.499185 6.546355 6.146634 1.106652 7.506059 7.313342 8.948518 2.524605 3.106487 2.563756 4.812705 6.063244 5.283965 4.514683 5.636102 4.169877 4.873225 5.170812 3.826224 3.601258 2.849577 4.518287 7.008579 6.345922 1.784616 0.000000 3.556568 4.794928 4.360466 5.944826 5.753867 2.196215 5.057611 5.279676 4.431003 4.579493 7.310554 7.004245 1.106007 8.348063 8.194259 9.794264 3.744491 2.543683 2.459076 4.561772 6.122122 5.124057 5.586529 6.266694 4.728574 4.756442 5.375487 3.683769 5.004236 3.856722 5.488691 7.710953 7.202053 1.781431 1.787632 0.000000 5.826720 5.427821 4.816340 3.907960 3.434243 7.253377 6.130779 6.293447 5.361416 5.212763 3.434537 2.177920 8.125881 2.176723 1.097314 2.750403 6.056142 7.350627 7.876339 7.209081 6.115087 5.918566 6.131634 6.390500 7.336383 5.479571 4.958814 6.418597 5.202762 6.295828 4.824076 4.341135 2.501942 7.894996 8.249729 9.157781 0.000000 6.470115 5.272132 6.358613 4.111903 4.889751 7.840268 5.773012 5.353952 7.207055 7.192286 2.724146 4.620763 9.079670 2.182831 3.430174 1.104556 6.594508 8.049780 7.962531 6.740132 5.179740 6.095341 5.283440 4.811661 6.419309 6.956577 7.334101 8.243711 6.905836 8.224001 7.346312 2.516111 5.565707 9.303184 9.106965 9.990751 3.745332 0.000000 6.933005 6.032141 6.412123 4.605955 4.882741 8.392286 6.644378 6.417188 7.163498 7.017631 3.431505 4.114144 9.485628 2.182818 2.719520 1.104558 7.060070 8.567411 8.730422 7.701897 6.241442 6.733792 6.238979 6.113391 7.521348 7.060655 7.024122 8.243521 6.777821 8.111614 6.902673 3.753462 4.809008 9.508614 9.521529 10.477529 2.504573 1.786671 0.000000 6.762948 5.636326 6.361135 4.350751 4.868190 8.062195 5.832388 6.147169 6.853449 7.310552 3.089974 4.358309 9.333286 2.180803 3.087133 1.107859 7.131432 8.047046 8.335416 6.882979 5.246309 5.841107 6.279025 5.691973 7.195355 6.481477 6.801357 7.943004 7.272546 8.349226 7.287458 3.195799 5.186292 9.408373 9.544888 10.227599 3.186557 1.780902 1.780664 0.000000 C16H24 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 0 192.17119999999994 AuxInfo=1/0/N:13,16,9,10,7,8,6,15,12,11,14,5,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:40CCCC3C3CCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s2;s3;s3;s4;s5;s6;s11;s12s14;s14;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9040809 0.3838280 0.3084426 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= 51768 LenC2= 9819 LenP2D= 32513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.841394739085 -622.974170680970 -0.132775941885 -623.229627521581 -0.255456840611 -623.226922919901 0.002704601680 -623.236124716623 -0.009201796722 -623.236615913408 -0.000491196785 -623.236626417184 -0.000010503776 -623.236628059050 -0.000001641865 -623.236753083739 -0.000125024689 -623.236753399162 -0.000000315423 -623.236753326409 0.000000072753 -623.236753568382 -0.000000241974 -623.236753570609 -0.000000002227 -623.236753570826 -0.000000000217 -623.236753570832 -0.000000000007 -623.236753570840 -0.000000000007 -623.236753571 16 6.197286869106e+02 -3.753583063108e+03 1.356141448257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813830. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.78D+02 7.94D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 6.15D+01 1.53D+00. 120 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.65D-01 3.91D-02. 120 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 2.31D-05 4.50D-04. 52 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 3.22D-09 3.94D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.08D-13 2.40D-08. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 2.40D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.310 -0.540 172.747 0.038 -0.272 120.626 335.870 -0.933 320.897 1.044 -2.528 201.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3236.200S Tue Jan 9 06:38:01 2018 -9.90836 -9.90833 -9.90478 -9.89274 -9.89254 -9.89167 -9.89088 -9.89068 -9.89002 -9.88585 -9.88544 -9.87904 -9.87782 -9.87725 -9.87725 -9.87564 -0.78840 -0.74455 -0.71133 -0.69099 -0.66839 -0.65078 -0.61636 -0.61305 -0.60590 -0.59828 -0.55475 -0.53087 -0.51314 -0.47982 -0.47174 -0.42125 -0.42035 -0.40467 -0.39152 -0.38365 -0.38152 -0.37616 -0.36987 -0.36391 -0.35730 -0.34619 -0.34286 -0.33881 -0.33454 -0.33084 -0.32298 -0.31741 -0.31480 -0.30726 -0.29938 -0.28941 -0.28810 -0.27503 -0.27018 -0.26178 -0.25764 -0.24764 -0.20949 -0.19537 -0.02788 -0.01908 0.07117 0.08479 0.09662 0.10030 0.10132 0.10720 0.11046 0.11467 0.11645 0.12228 0.12693 0.13493 0.14148 0.14409 0.14795 0.15269 0.15804 0.16177 0.16735 0.17195 0.17236 0.17694 0.17927 0.18276 0.19307 0.19832 0.20123 0.20914 0.21078 0.21493 0.22022 0.22333 0.22727 0.23402 0.24586 0.25075 0.25365 0.25844 0.27151 0.27601 0.27882 0.29244 0.29472 0.30312 0.30996 0.31741 0.32700 0.32803 0.34171 0.34782 0.35503 0.35637 0.37514 0.37826 0.38687 0.39628 0.39947 0.41012 0.41124 0.41841 0.42739 0.43004 0.43578 0.44689 0.45548 0.46375 0.47203 0.48585 0.49055 0.49495 0.51258 0.51842 0.53040 0.53942 0.55167 0.56855 0.57334 0.58914 0.60568 0.63292 0.63921 0.64492 0.66907 0.68679 0.71076 0.75021 0.77408 0.79876 0.82648 0.84326 0.87617 0.89281 0.89972 0.91097 0.94507 0.95459 0.97443 0.98238 0.99962 1.00701 1.02803 1.04879 1.05423 1.06249 1.07771 1.08182 1.09259 1.09810 1.11982 1.12710 1.12748 1.13810 1.15400 1.16624 1.18174 1.19053 1.21373 1.22674 1.23937 1.25325 1.28656 1.29788 1.30514 1.32212 1.34552 1.37612 1.41415 1.45944 1.48212 1.55840 22.35094 22.53140 22.57101 22.59890 22.62036 22.62861 22.64178 22.64970 22.65876 22.66742 22.70760 22.73377 22.74566 22.76040 22.79680 22.83613 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.096499 0.105200 0.132022 0.311899 0.314451 -0.419476 -0.749529 -0.758091 -0.761632 -0.767401 -0.604327 -0.436100 -0.725576 0.459792 -0.421211 -0.825067 0.192936 0.222194 0.192349 0.222242 0.216360 0.222111 0.222907 0.208680 0.212874 0.222636 0.215518 0.219333 0.221981 0.227818 0.206277 0.239506 0.232968 0.212963 0.211594 0.214031 0.225860 0.223312 0.222496 0.232598 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 C C C C C C C C C C C C C C C C 0.096437 0.105200 0.132022 0.311899 0.314451 -0.004933 -0.088815 -0.113630 -0.104145 -0.111326 -0.364821 -0.203133 -0.086988 0.459792 -0.195351 -0.146660 0.00000 8.11785910e-02 1.23277216e-01 4.40176774e-02 2.13309869e+02 -5.40411762e-01 1.72747493e+02 3.78599370e-02 -2.72231439e-01 1.20625546e+02 -17.2821 -10.0483 -4.3854 -0.0001 0.0007 0.0007 7.5057 60.9743 82.2695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.1299 60.9679 82.1901 108.1820 122.3825 168.1899 187.0393 199.6774 212.6240 222.4906 235.8638 241.0977 250.8327 268.3514 282.6607 293.4886 300.3459 308.3004 313.8576 346.9639 374.1322 395.7063 416.6982 500.8669 516.0608 539.9880 562.3758 596.8085 602.9614 661.9722 711.5002 765.3850 770.4814 808.2063 827.4880 828.2104 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