Gaussian 09 GINC-KIMIK2024 CBGUSER 000014058 EM64L-G09RevD.01 20-Apr-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 108.0963 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16104.inp" -scrdir="/scratch/" chk=000014058.chk nprocshared=4 mem=7GB #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 000014058 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 6 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.561 1.5323 1.5402 1.5495 1.5611 1.5323 1.54 1.5496 1.1007 1.0998 1.0953 1.0973 1.091 1.0958 1.0956 1.0958 1.0869 1.0984 1.096 1.0957 1.0955 1.0957 1.0989 1.0945 1.0866 1.096 1.0975 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 7 7 8 1 1 1 2 2 10 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.7773 111.9969 106.9228 109.3571 107.5818 106.8485 113.7736 111.9998 106.9149 109.372 107.5773 106.8456 123.4535 105.1831 108.2482 106.2803 108.2329 103.7202 111.0074 110.5944 114.3706 106.7508 108.7354 104.9518 111.1884 110.4966 111.877 107.6558 107.6548 107.7917 115.6649 109.5918 111.1095 104.7874 109.0601 106.0259 110.9167 110.743 111.9047 107.6189 107.792 107.6882 109.3176 110.9949 115.8112 105.4054 104.3671 110.2295 111.3184 110.3316 114.0391 106.7916 108.0865 105.8854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 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 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 10 11 1 10 11 1 10 11 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 -64.5679 57.2659 167.6462 170.7786 -67.3876 42.9927 54.0571 175.8908 -73.7289 -43.5312 -161.8324 79.9512 82.5266 -35.7745 -153.9909 -161.7783 79.9206 -38.2958 -56.1523 63.3317 -176.5609 176.7764 -63.7395 56.3678 60.614 -179.902 -59.7946 -71.5255 170.3365 53.4951 51.0555 -67.0825 176.0761 168.3944 50.2564 -66.585 154.0755 32.7444 -78.1321 29.4023 -91.9287 157.1948 -87.3126 151.3564 40.4799 55.9738 -63.4487 176.3883 -177.9553 62.6222 -57.5408 -62.2582 178.3192 58.1563 174.9856 59.1344 -67.5228 47.9055 -67.9458 165.3971 -68.2577 175.891 49.2339 -55.2148 -173.595 67.3992 67.3548 -51.0254 -170.0312 -175.2927 66.3272 -52.6787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 4465 NPrTT= 21570 LenC2= 4386 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.24D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00226 0.00233 0.00236 0.00262 0.00333 0.00464 0.00914 0.02929 0.04065 0.04297 0.04917 0.05126 0.05267 0.05301 0.05354 0.05363 0.05391 0.05428 0.05458 0.05503 0.05516 0.05525 0.05534 0.05572 0.05618 0.05791 0.06084 0.10274 0.13553 0.14407 0.14711 0.15120 0.15651 0.15878 0.15932 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.16024 0.16074 0.16203 0.16564 0.18735 0.26131 0.26457 0.27203 0.27902 0.28488 0.28896 0.29105 0.29507 0.33194 0.33596 0.33719 0.33799 0.33864 0.33967 0.34003 0.34113 0.34135 0.34155 0.34157 0.34168 0.34176 0.34195 0.34265 0.34341 0.34499 0.35053 0.35163 0.35368 0.39396 RFO step: Lambda=-2.38899903D-07. 1 2 3 0.00124443 0.00000108 0.00000000 0.00000102 0.00000025 0.00000025 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 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 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 2.97025 2.93899 2.94493 2.93192 2.97048 2.94535 2.93172 2.93856 2.10087 2.10095 2.09200 2.09257 2.08299 2.09118 2.09175 2.09121 2.08779 2.09256 2.08980 2.09169 2.09118 2.09130 2.09252 2.08989 2.08736 2.09200 2.09242 2.08283 1.95239 1.85189 1.98836 1.87517 1.90673 1.88400 1.85179 1.98745 1.95132 1.88492 1.87575 1.90744 2.17160 1.84517 1.86847 1.86834 1.84512 1.84194 1.93460 1.92207 1.96065 1.88058 1.88446 1.87871 1.93840 1.93786 1.93365 1.88326 1.88502 1.88351 1.95556 1.91817 1.94357 1.87456 1.88792 1.88120 1.93682 1.93850 1.93424 1.88336 1.88353 1.88527 1.91832 1.94378 1.95303 1.88145 1.87594 1.88860 1.93435 1.92312 1.95985 1.88050 1.88391 1.87936 -1.34222 0.82552 2.78330 2.90120 -1.21425 0.74353 0.83096 2.99870 -1.32671 -0.95236 -3.03176 1.15756 1.07331 -1.00608 -3.09995 3.11284 1.03345 -1.06043 -1.13338 0.96215 3.05485 3.05889 -1.12876 0.96393 1.00453 3.10006 -1.09042 -1.20086 2.99964 0.91631 0.99658 -1.08610 3.11375 3.03051 0.94783 -1.13550 2.90006 0.74245 -1.21525 0.82926 -1.32834 2.99714 -1.34329 2.78229 0.82459 0.96472 -1.13032 3.05714 3.10200 1.00696 -1.08877 -1.12520 3.06295 0.96723 3.00621 0.92234 -1.19408 0.95445 -1.12942 3.03734 -1.08107 3.11825 1.00182 -0.94657 -3.02639 1.16191 1.07875 -1.00107 -3.09596 3.12007 1.04025 -1.05464 0.00004 0.00009 0.00009 0.00001 0.00000 0.00002 0.00001 0.00007 -0.00005 -0.00002 -0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00005 -0.00005 -0.00002 -0.00007 0.00001 0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00005 -0.00004 -0.00003 -0.00002 0.00005 0.00001 0.00004 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00005 0.00009 0.00018 -0.00014 0.00001 0.00010 0.00000 0.00001 -0.00011 -0.00001 -0.00005 -0.00007 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00008 -0.00003 -0.00001 -0.00002 0.00000 -0.00008 -0.00004 -0.00001 -0.00004 -0.00006 -0.00004 0.00000 -0.00014 0.00019 -0.00022 0.00012 0.00002 -0.00017 0.00002 0.00020 -0.00004 -0.00011 0.00007 0.00000 -0.00018 0.00019 -0.00009 0.00004 0.00004 -0.00004 0.00000 0.00010 0.00002 -0.00006 -0.00002 0.00010 0.00000 0.00003 -0.00001 -0.00006 -0.00007 -0.00008 0.00001 -0.00006 0.00002 0.00001 0.00011 -0.00002 0.00000 0.00009 0.00001 -0.00005 -0.00003 -0.00004 0.00003 -0.00004 0.00013 0.00007 -0.00014 -0.00002 -0.00010 0.00013 0.00002 -0.00002 -0.00001 0.00122 0.00092 0.00097 0.00157 0.00127 0.00132 0.00153 0.00123 0.00128 0.00175 0.00174 0.00171 0.00145 0.00144 0.00141 0.00141 0.00141 0.00137 0.00129 0.00134 0.00127 0.00147 0.00153 0.00146 0.00144 0.00150 0.00142 0.00075 0.00076 0.00066 0.00099 0.00100 0.00090 0.00080 0.00081 0.00071 -0.00024 0.00011 0.00008 -0.00009 0.00026 0.00023 -0.00037 -0.00002 -0.00005 -0.00045 -0.00044 -0.00047 -0.00054 -0.00054 -0.00056 -0.00054 -0.00054 -0.00056 -0.00023 -0.00039 -0.00020 0.00000 -0.00016 0.00003 0.00011 -0.00004 0.00014 -0.00058 -0.00053 -0.00053 -0.00074 -0.00069 -0.00069 -0.00082 -0.00077 -0.00077 0.00005 0.00022 0.00013 0.00014 -0.00001 -0.00001 0.00001 0.00017 -0.00003 -0.00005 -0.00005 -0.00012 -0.00003 0.00002 -0.00002 -0.00002 -0.00008 -0.00009 -0.00006 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00008 -0.00010 -0.00009 0.00000 -0.00037 0.00005 0.00005 0.00014 0.00022 -0.00009 0.00003 -0.00012 0.00007 0.00010 0.00023 -0.00028 -0.00015 0.00000 0.00017 0.00006 -0.00002 -0.00006 0.00006 0.00013 0.00030 -0.00045 -0.00014 0.00006 0.00021 0.00005 0.00017 -0.00009 -0.00013 -0.00023 -0.00009 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-0.00006 -0.00009 -0.00014 -0.00016 -0.00004 -0.00037 -0.00009 0.00024 -0.00008 0.00034 -0.00006 -0.00014 -0.00009 0.00027 0.00006 0.00012 -0.00021 -0.00014 -0.00018 0.00036 -0.00002 0.00002 -0.00002 0.00002 0.00013 0.00040 -0.00042 -0.00020 0.00004 0.00032 0.00005 0.00020 -0.00010 -0.00019 -0.00030 -0.00017 -0.00004 -0.00012 0.00008 0.00001 0.00025 0.00005 0.00017 0.00020 -0.00014 -0.00019 -0.00012 -0.00014 0.00011 -0.00007 0.00013 0.00020 -0.00021 0.00016 -0.00022 0.00008 -0.00003 0.00005 -0.00006 0.00062 0.00029 0.00035 0.00096 0.00064 0.00069 0.00097 0.00064 0.00069 0.00089 0.00133 0.00092 0.00053 0.00097 0.00056 0.00060 0.00103 0.00063 0.00210 0.00222 0.00200 0.00262 0.00274 0.00252 0.00230 0.00241 0.00219 -0.00002 0.00001 -0.00021 -0.00006 -0.00003 -0.00025 0.00000 0.00002 -0.00019 0.00011 0.00051 0.00053 0.00017 0.00057 0.00060 0.00031 0.00071 0.00073 0.00130 0.00133 0.00123 0.00115 0.00118 0.00107 0.00099 0.00102 0.00092 0.00084 0.00071 0.00095 0.00102 0.00089 0.00113 0.00096 0.00083 0.00108 0.00125 0.00133 0.00149 0.00131 0.00138 0.00155 0.00133 0.00141 0.00158 2.97036 2.93930 2.94524 2.93192 2.97048 2.94544 2.93173 2.93875 2.10073 2.10089 2.09190 2.09238 2.08298 2.09120 2.09170 2.09119 2.08766 2.09238 2.08971 2.09167 2.09114 2.09127 2.09238 2.08983 2.08727 2.09186 2.09226 2.08279 1.95202 1.85179 1.98860 1.87509 1.90707 1.88394 1.85165 1.98736 1.95159 1.88498 1.87587 1.90723 2.17146 1.84499 1.86883 1.86832 1.84513 1.84193 1.93462 1.92220 1.96105 1.88016 1.88426 1.87875 1.93871 1.93791 1.93385 1.88315 1.88483 1.88320 1.95539 1.91814 1.94345 1.87464 1.88793 1.88145 1.93687 1.93867 1.93444 1.88322 1.88334 1.88516 1.91818 1.94388 1.95296 1.88158 1.87614 1.88839 1.93452 1.92290 1.95993 1.88047 1.88396 1.87931 -1.34160 0.82581 2.78365 2.90216 -1.21361 0.74422 0.83192 2.99934 -1.32602 -0.95147 -3.03043 1.15848 1.07385 -1.00512 -3.09939 3.11344 1.03447 -1.05980 -1.13128 0.96437 3.05685 3.06150 -1.12603 0.96645 1.00683 3.10248 -1.08823 -1.20088 2.99965 0.91610 0.99652 -1.08613 3.11351 3.03050 0.94785 -1.13570 2.90016 0.74296 -1.21472 0.82943 -1.32777 2.99774 -1.34298 2.78300 0.82532 0.96602 -1.12899 3.05837 3.10314 1.00814 -1.08769 -1.12420 3.06397 0.96815 3.00705 0.92305 -1.19313 0.95547 -1.12853 3.03847 -1.08010 3.11908 1.00290 -0.94532 -3.02506 1.16340 1.08006 -0.99969 -3.09441 3.12140 1.04166 -1.05306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000026 0.005057 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.016360e-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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 5 6 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5718 1.5552 1.5584 1.5515 1.5719 1.5586 1.5514 1.555 1.1117 1.1118 1.107 1.1073 1.1023 1.1066 1.1069 1.1066 1.1048 1.1073 1.1059 1.1069 1.1066 1.1067 1.1073 1.1059 1.1046 1.107 1.1073 1.1022 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 5 3 3 3 7 7 8 1 1 1 2 2 10 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.8636 106.1053 113.9249 107.4392 109.2473 107.9452 106.0996 113.8726 111.8022 107.9981 107.4725 109.2883 124.4236 105.7202 107.0554 107.048 105.7174 105.5356 110.8443 110.1267 112.3371 107.7494 107.9717 107.6421 111.062 111.0313 110.7902 107.9026 108.0035 107.917 112.0453 109.9033 111.3583 107.4043 108.1696 107.7849 110.9717 111.0676 110.8235 107.9085 107.9182 108.0181 109.9116 111.3702 111.9006 107.7992 107.4835 108.2088 110.8302 110.1869 112.2909 107.7449 107.94 107.6796 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 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 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 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 10 11 1 10 11 1 10 11 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 -76.9036 47.2988 159.4713 166.2263 -69.5713 42.6011 47.6102 171.8126 -76.015 -54.5663 -173.7069 66.3231 61.4963 -57.6443 -177.6143 178.3527 59.2121 -60.7579 -64.938 55.1274 175.0302 175.2612 -64.6734 55.2294 57.5553 177.6206 -62.4766 -68.8043 171.8669 52.5008 57.0999 -62.2289 178.405 173.6353 54.3065 -65.0596 166.1609 42.5393 -69.6288 47.5132 -76.1085 171.7235 -76.9647 159.4136 47.2456 55.2742 -64.7625 175.1613 177.7313 57.6946 -62.3817 -64.4691 175.4942 55.418 172.2433 52.8462 -68.4159 54.6858 -64.7112 174.0266 -61.9405 178.6625 57.4003 -54.2346 -173.3992 66.5725 61.8076 -57.357 -177.3853 178.7667 59.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749603 0.000000 1.560988 1.561082 0.000000 1.532278 3.366242 2.590999 0.000000 1.540226 4.049522 2.571003 2.506925 0.000000 1.549458 3.143070 2.499116 2.486570 2.481238 0.000000 4.023094 1.532344 2.591079 4.510139 5.138495 4.641632 0.000000 3.079906 1.540045 2.570974 3.030942 4.593993 3.287346 2.507063 0.000000 3.458886 1.549554 2.499140 4.384291 4.638186 3.190385 2.486629 2.481124 0.000000 2.132622 2.147501 1.100651 2.751362 2.808470 3.429014 2.603343 3.040107 3.383480 0.000000 2.172882 2.172764 1.099803 3.504983 2.666465 2.823710 2.969888 3.469987 2.546379 1.730668 0.000000 2.179617 3.483695 2.737247 1.095259 2.949902 3.438381 4.297732 3.210493 4.772573 2.456584 3.705983 0.000000 2.175945 4.426742 3.517707 1.097285 2.577521 2.898299 5.594001 4.063844 5.332901 3.648224 4.294519 1.759651 0.000000 2.217618 3.342297 3.058510 1.091015 3.451098 2.621123 4.540737 2.535017 4.267350 3.379278 4.045064 1.776945 1.735539 0.000000 2.189352 4.256833 2.801209 3.472393 1.095841 2.728783 5.296548 5.069274 4.549293 3.177365 2.447414 3.929466 3.623880 4.322170 0.000000 2.180458 4.375991 2.847356 2.782732 1.095605 3.453541 5.207575 4.967196 5.209590 2.644146 2.985211 2.814601 2.849766 3.849065 1.769041 0.000000 2.197911 4.911855 3.533310 2.743998 1.095786 2.732119 6.103858 5.226356 5.428664 3.809652 3.695051 3.346687 2.369125 3.616904 1.769176 1.770528 0.000000 2.245178 2.992971 2.895889 2.731280 3.470728 1.086858 4.520059 2.732828 2.937469 3.848481 3.398604 3.673654 3.262894 2.412056 3.788050 4.356469 3.700340 0.000000 2.179175 4.213612 3.460534 2.773936 2.623498 1.098442 5.707793 4.192964 4.256959 4.272732 3.750779 3.827243 2.757405 2.927923 2.937084 3.655618 2.409417 1.731258 0.000000 2.196661 3.305555 2.685528 3.457306 2.781288 1.096017 4.723512 3.824391 2.927658 3.708891 2.577864 4.305498 3.889702 3.664780 2.576874 3.783623 3.156175 1.777785 1.752871 0.000000 4.376682 2.178845 2.822935 5.122123 5.245501 5.019252 1.095669 3.472218 2.746124 2.780196 2.799307 4.912614 6.160376 5.320047 5.206363 5.260800 6.287108 5.072278 6.090576 4.894892 0.000000 4.186064 2.176572 2.878008 4.384365 5.233751 5.081652 1.095550 2.775281 3.458533 2.485530 3.442465 3.916551 5.444372 4.477102 5.553258 5.104263 6.181916 5.007357 6.078704 5.334203 1.768440 0.000000 4.891284 2.191209 3.546884 5.282574 6.113851 5.297139 1.095705 2.751532 2.726641 3.667971 3.914513 5.117365 6.378896 5.120377 6.263905 6.252623 7.036702 4.981396 6.369421 5.362056 1.770518 1.769251 0.000000 4.164276 2.167750 3.514704 4.086451 5.674714 4.230710 2.640521 1.098944 2.769547 3.932640 4.302815 4.198707 5.095602 3.476018 6.094135 6.037644 6.315035 3.533202 5.132420 4.666383 3.666279 2.972134 2.423682 0.000000 3.178041 2.185770 2.820783 2.679907 4.605954 3.760403 2.824984 1.094526 3.455025 2.926996 3.865620 2.550545 3.695055 2.219966 5.263072 4.782753 5.200147 3.345388 4.545022 4.465883 3.828361 2.650583 3.187277 1.744912 0.000000 2.972121 2.238204 2.952707 2.873558 4.502916 2.735928 3.484366 1.086568 2.706322 3.632652 3.796759 3.386721 3.750489 2.154149 4.993612 5.067660 4.947946 1.929499 3.504051 3.384077 4.357271 3.833592 3.703676 1.726525 1.789155 0.000000 3.791710 2.199382 2.702563 4.964547 4.675149 3.603906 2.799951 3.456529 1.096033 3.522153 2.286044 5.313329 5.864644 5.044992 4.347542 5.207201 5.541863 3.629252 4.639190 3.053341 2.610811 3.807653 3.158431 3.788016 4.329807 3.729874 0.000000 4.462809 2.187996 3.468882 5.214881 5.711543 4.136184 2.651670 2.768479 1.097477 4.232743 3.571919 5.545994 6.196916 4.936451 5.646615 6.253605 6.486067 3.679546 5.168717 3.910690 2.985525 3.676523 2.427098 2.604509 3.787911 3.056202 1.760893 0.000000 3.305214 2.228462 2.840964 4.231777 4.483082 2.562834 3.467605 2.708836 1.090219 3.879768 2.922489 4.850678 5.049590 4.020673 4.398005 5.242561 5.097189 2.174448 3.528223 2.262594 3.795980 4.345367 3.703412 3.096804 3.724773 2.478197 1.769687 1.745859 0.000000 2.3751081 1.0151610 0.9959194 -9.86598 -9.86593 -9.86465 -9.86395 -0.75086 -0.71706 -0.61817 -0.61363 -0.60510 -0.60310 -0.60003 -0.48849 -0.46048 -0.40372 -0.40193 -0.39718 -0.38320 -0.37061 -0.36511 -0.34538 -0.33912 -0.32442 -0.31978 -0.30819 -0.30601 -0.30120 -0.29935 -0.27866 -0.26972 -0.26231 -0.25286 -0.24765 0.07437 0.09702 0.10495 0.11197 0.11367 0.12546 0.12901 0.13889 0.14863 0.15131 0.15403 0.15751 0.15903 0.16769 0.17458 0.18016 0.18632 0.19733 0.20309 0.20571 0.21802 0.22546 0.23114 0.23954 0.25129 0.25976 0.26971 0.28060 0.28759 0.29814 0.30503 0.31100 0.31299 0.32918 0.35305 0.36275 0.37620 0.38253 0.39018 0.39818 0.40509 0.42376 0.43435 0.43864 0.45913 0.48306 0.50509 0.51243 0.52772 0.53373 0.55986 0.58335 0.63743 0.66248 0.73536 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-0.05471 1.17433 0.81408 0.72313 0.65746 0.85525 0.91692 0.88095 0.03701 0.23267 0.18218 1.17423 0.81422 0.72591 0.70843 0.92372 0.87760 0.92338 0.22252 0.14801 0.25356 1.17425 0.81422 0.72689 0.70417 0.88789 0.91766 0.90945 0.18034 0.22851 0.20835 1.17425 0.81420 0.72558 0.70162 0.92230 0.90439 0.88817 0.23346 0.21931 0.17790 1.17424 0.81423 0.72710 0.70209 0.89226 0.92126 0.90523 0.18368 0.23165 0.19797 1.17423 0.81420 0.72509 0.70887 0.92473 0.89972 0.89737 0.21944 0.19785 0.19694 1.17426 0.81420 0.72627 0.69807 0.92021 0.87907 0.91404 0.23429 0.16558 0.23815 0.51934 0.28581 0.51863 0.28279 0.51612 0.27017 0.51580 0.27143 0.51982 0.23858 0.51554 0.27097 0.51538 0.26926 0.51480 0.27002 0.52272 0.26045 0.51622 0.27647 0.51721 0.26390 0.51522 0.26818 0.51561 0.27010 0.51450 0.27185 0.51563 0.27622 0.51814 0.25373 0.52208 0.26366 0.51694 0.27238 0.51645 0.27599 0.52067 0.22993 -0.0196 0.0441 0.0366 0.0606 -60.8073 -61.2538 -61.0986 0.1532 0.0723 -0.2641 0.2460 -0.2006 -0.0453 0.1532 0.0723 -0.2641 -0.3832 -1.3816 2.5917 -0.1159 1.1093 -1.5620 0.2203 1.0288 4.8853 -0.6956 -1227.4193 -424.1110 -395.3011 -0.6256 0.0330 4.5499 -1.2362 -1.2173 -0.0484 -287.6957 -280.0296 -135.6502 -2.3410 1.8899 -3.7788 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 0 108.0963 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781160 0.000000 1.571791 1.571910 0.000000 1.555249 3.486471 2.590366 0.000000 1.558388 4.007714 2.501616 2.509999 0.000000 1.551505 3.280048 2.618324 2.533146 2.515085 0.000000 4.007667 1.558612 2.501796 4.631596 4.953614 4.747886 0.000000 3.278204 1.551399 2.617558 3.320878 4.746002 3.658957 2.516025 0.000000 3.485759 1.555018 2.589336 4.490102 4.630939 3.322281 2.510530 2.533513 0.000000 2.157166 2.175205 1.111734 2.673326 2.753696 3.524477 2.540835 2.966052 3.494986 0.000000 2.175230 2.157261 1.111775 3.496034 2.541327 2.966224 2.754352 3.523859 2.671618 1.770335 0.000000 2.206719 3.791041 2.805711 1.107038 2.766003 3.507164 4.614822 3.668654 5.038793 2.425066 3.696076 0.000000 2.197773 4.504553 3.547189 1.107342 2.722657 2.767471 5.714868 4.297054 5.344812 3.680839 4.320383 1.788620 0.000000 2.221905 3.300738 2.919583 1.102272 3.498360 2.811462 4.503221 2.667420 4.289400 3.083627 3.957744 1.787050 1.783553 0.000000 2.211935 4.206075 2.783488 3.491263 1.106604 2.744899 5.075581 5.209584 4.527430 3.222728 2.369003 3.806843 3.729864 4.380320 0.000000 2.211773 4.262867 2.698846 2.796825 1.106907 3.495162 4.914287 5.013262 5.140042 2.495072 2.748063 2.594492 3.126604 3.824706 1.789662 0.000000 2.208490 4.919880 3.487453 2.713716 1.106622 2.781854 5.975473 5.459630 5.481370 3.728429 3.614593 3.060210 2.455840 3.739155 1.790578 1.789840 0.000000 2.216873 3.110363 2.971152 2.777758 3.499847 1.104810 4.666245 3.110065 3.040052 3.888646 3.515272 3.812272 3.096134 2.602987 3.799690 4.380298 3.773231 0.000000 2.191600 4.353571 3.562849 2.788305 2.698579 1.107334 5.812409 4.588998 4.409242 4.336964 3.883911 3.795677 2.562736 3.179286 2.998824 3.742370 2.501818 1.782879 0.000000 2.209046 3.419345 2.835528 3.510819 2.810231 1.105873 4.779670 4.145139 3.053417 3.863587 2.776801 4.377877 3.797042 3.827171 2.583748 3.813849 3.209778 1.790401 1.788076 0.000000 4.263186 2.211190 2.699272 5.141495 4.915210 5.014456 1.106876 3.495407 2.794870 2.748596 2.495847 5.096409 6.181514 5.213011 4.828985 4.823218 6.000307 5.127023 6.068829 4.844584 0.000000 4.204461 2.212204 2.782168 4.527178 5.073078 5.210192 1.106604 2.747320 3.491801 2.366676 3.221504 4.262861 5.631221 4.415649 5.369251 4.825578 6.064166 5.168253 6.200397 5.416685 1.789704 0.000000 4.920213 2.209147 3.488015 5.481601 5.976012 5.462604 1.106667 2.782728 2.716528 3.613971 3.729903 5.528631 6.559253 5.181942 6.067537 5.999629 6.974333 5.202597 6.550103 5.453699 1.789865 1.790780 0.000000 4.351080 2.191597 3.562774 4.407484 5.810513 4.586319 2.702895 1.107313 2.786536 3.885965 4.336925 4.723000 5.357001 3.669445 6.199646 6.068581 6.546659 3.912462 5.531775 4.960027 3.745180 3.007024 2.506113 0.000000 3.421549 2.209140 2.837186 3.056796 4.781335 4.149003 2.808503 1.105922 3.511199 2.778597 3.864956 3.111970 4.064401 2.394659 5.419413 4.846811 5.454260 3.734628 4.967044 4.790985 3.812943 2.583158 3.206024 1.788263 0.000000 3.101554 2.214795 2.964865 3.031142 4.657242 3.104458 3.499660 1.104584 2.778411 3.509515 3.882878 3.664427 3.818541 2.222014 5.160389 5.118958 5.192468 2.328354 3.910643 3.726330 4.378540 3.799848 3.775512 1.783585 1.790702 0.000000 3.785847 2.206337 2.801599 5.035049 4.609350 3.664613 2.769042 3.507350 1.107039 3.692602 2.419663 5.520396 5.857078 5.042857 4.258285 5.090252 5.523648 3.668450 4.717666 3.103483 2.595007 3.808390 3.067652 3.796303 4.377859 3.810452 0.000000 4.505385 2.198280 3.546625 5.347513 5.714693 4.300575 2.721753 2.772114 1.107258 4.319701 3.678062 5.863654 6.228390 4.977831 5.631132 6.180271 6.559911 3.830418 5.361770 4.061790 3.121111 3.730773 2.457271 2.565362 3.799943 3.104559 1.788502 0.000000 3.301215 2.221061 2.919640 4.289075 4.504706 2.670193 3.498322 2.808584 1.102187 3.957519 3.084116 5.045600 4.974147 4.054751 4.417985 5.213783 5.183941 2.229985 3.673191 2.393754 3.823636 4.380053 3.740328 3.171831 3.826051 2.600069 1.786623 1.783843 0.000000 2.2591754 0.9808176 0.9715444 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= 130 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 4465 NPrTT= 21570 LenC2= 4383 LenP2D= 15439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.28D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.069823945090 -354.172708494422 -0.102884549332 -354.420943778094 -0.248235283673 -354.422546308715 -0.001602530620 -354.424283641460 -0.001737332745 -354.424289908367 -0.000006266907 -354.424291231586 -0.000001323219 -354.424279472800 0.000011758786 -354.424279855968 -0.000000383168 -354.424279854963 0.000000001005 -354.424279862524 -0.000000007562 -354.424279862723 -0.000000000199 -354.424279862744 -0.000000000021 -354.424279862754 -0.000000000010 -354.424279863 14 3.528109067034e+02 -1.855028151776e+03 6.306326100458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71184747e-03 1.73685517e-02 1.43974363e-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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013356387 -0.013516109 -0.028848973 -0.013422578 -0.016834817 -0.028992935 -0.002946310 0.016018666 0.023917637 -0.008160738 0.008823007 0.003922649 0.008035612 0.000856289 0.008160844 -0.019606214 -0.007468913 -0.002024005 -0.007526970 0.002222529 0.008207433 0.019211398 0.011660589 0.004342744 0.011986091 -0.002260505 -0.001327885 -0.000203249 0.006188045 0.008262514 -0.000227827 -0.007145532 -0.000007806 0.002279666 0.006128280 0.004690524 -0.007751931 -0.000862718 0.000603474 0.005602180 0.000501833 -0.002774007 0.001127390 -0.006746830 0.001992171 -0.001347673 0.003535749 0.007276774 -0.003777125 0.001801107 -0.004728076 0.008702193 0.003911912 -0.003031477 -0.007976582 0.000157499 -0.002159824 0.002741316 -0.005686536 0.001051531 0.000870513 -0.004896589 0.005652029 -0.000757230 0.006697083 0.004260434 0.004082364 -0.000411209 -0.004891813 0.008236348 -0.000086123 -0.000873811 -0.004161675 0.005554302 0.000684096 -0.008699780 -0.003416893 -0.002831764 -0.000513359 -0.005177393 0.004955539 0.007516886 0.000906001 -0.002291622 -0.006669102 -0.000452722 -0.003196397 0.028992935 0.008378542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -354.439607876715 -354.439848812996 -0.000240936281 -354.439848867449 -0.000000054453 -354.439586456101 0.000262411348 -354.439587041445 -0.000000585344 -354.439587043322 -0.000000001877 -354.439587099783 -0.000000056461 -354.439587100146 -0.000000000363 -354.439587100199 -0.000000000053 -354.439587100204 -0.000000000005 -354.439587100 10 3.523197082799e+02 -1.839716322459e+03 6.232770128133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.906111 -9.906053 -9.879963 -9.873804 -9.873791 -9.873601 -9.873541 -9.871671 -9.871649 -0.744118 -0.712872 -0.613889 -0.610857 -0.601107 -0.600129 -0.595783 -0.485004 -0.455270 -0.400335 -0.398031 -0.396195 -0.375804 -0.366655 -0.362456 -0.345844 -0.332023 -0.327555 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.17443 0.81405 0.72639 0.48445 0.84796 0.84784 0.84775 0.02393 -0.02391 -0.04122 1.17443 0.81405 0.72641 0.48441 0.84788 0.84816 0.84752 0.02342 -0.02301 -0.04190 1.17437 0.81409 0.72273 0.66542 0.85063 0.91270 0.86898 0.02393 0.19743 0.17051 1.17428 0.81425 0.72449 0.70767 0.91376 0.87015 0.91436 0.22127 0.15179 0.23911 1.17430 0.81422 0.72578 0.70597 0.88935 0.90919 0.89264 0.19634 0.22765 0.19025 1.17427 0.81426 0.72440 0.70869 0.91579 0.89872 0.88445 0.22310 0.20451 0.17757 1.17430 0.81423 0.72577 0.70595 0.88909 0.91318 0.88885 0.19596 0.23448 0.18371 1.17427 0.81426 0.72440 0.70880 0.91596 0.88855 0.89460 0.22304 0.18358 0.19816 1.17428 0.81425 0.72455 0.70749 0.91398 0.87574 0.90871 0.22146 0.16468 0.22591 0.51409 0.30079 0.51408 0.30076 0.51157 0.28313 0.51122 0.28505 0.51541 0.24795 0.51176 0.27805 0.51147 0.27680 0.51142 0.27945 0.51386 0.28005 0.51110 0.28475 0.51218 0.27533 0.51148 0.27689 0.51177 0.27810 0.51139 0.27951 0.51110 0.28485 0.51213 0.27557 0.51398 0.27984 0.51158 0.28319 0.51126 0.28494 0.51544 0.24814 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.298328 0.298644 -0.400790 -0.731104 -0.725709 -0.725764 -0.725533 -0.725624 -0.731030 0.185119 0.185164 0.205299 0.203728 0.236641 0.210189 0.211727 0.209133 0.206097 0.204152 0.212492 0.211624 0.210130 0.209100 0.204053 0.212306 0.206182 0.205229 0.203804 0.236417 0.00000 -4.95621883e-04 -3.44732617e-03 2.67117122e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 -0.0088 0.0679 0.0685 -61.2061 -61.3358 -61.4760 0.0626 0.0072 0.0183 0.1332 0.0035 -0.1367 0.0626 0.0072 0.0183 -0.1431 -1.4672 6.2845 0.2210 0.5127 -2.4771 -0.2666 1.0248 6.4157 -1.0509 -1258.5769 -434.2639 -424.2676 -4.1136 0.5421 1.7249 -0.9930 -0.4524 -0.1811 -296.1587 -291.4896 -142.1708 -0.5302 1.7778 -4.8955 0 -354.4395871 5.982E-9 3.567E-5 0.0990118,0.002621,-0.1016328,0.046527,0.0053687,0.0135879 C01 [X(C9H20)] -0.0004956 -0.0034473 0.0267117 @ 0.000039429 -0.000065255 -0.000112322 -0.000001138 0.000010447 0.000016083 0.000011763 0.000041235 0.000100837 0.000015431 0.000032553 -0.000029488 0.000001098 -0.000018572 0.000010844 -0.000077456 -0.000083326 -0.000064824 -0.000036713 0.000034765 -0.000018312 0.000021793 0.000016519 -0.000066696 0.000033097 -0.000086512 -0.000038022 -0.000009625 -0.000024245 -0.000043183 0.000030605 0.000033352 0.000009334 -0.000027260 -0.000002870 -0.000046277 0.000050620 0.000022810 0.000048297 -0.000009103 0.000033254 0.000001604 -0.000023333 -0.000003486 0.000035167 -0.000030351 -0.000001807 -0.000011232 -0.000002641 -0.000018419 0.000039951 -0.000021993 -0.000017063 0.000048516 0.000054667 0.000008694 0.000030794 0.000008438 0.000033046 0.000016264 0.000022556 0.000020399 0.000001279 0.000015731 -0.000007611 0.000008608 0.000000001 0.000015873 0.000025641 -0.000041898 -0.000020039 0.000022332 -0.000012845 -0.000011220 -0.000031920 -0.000010684 0.000015471 0.000036806 0.000012288 0.000033387 -0.000032640 -0.000044805 0.000008908 0.000031311 0.000032329 -0.000000292 0.000011247 108.0963 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000014058 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16533.inp" -scrdir="/scratch/" chk=000014058-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 000014058 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000263 0.000071 0.031636 0.012646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.943048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.6799966387 130 296 130 37 37 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 29 29 29 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 0 108.0963 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781160 0.000000 1.571791 1.571910 0.000000 1.555249 3.486471 2.590367 0.000000 1.558388 4.007714 2.501616 2.509999 0.000000 1.551505 3.280048 2.618324 2.533146 2.515085 0.000000 4.007668 1.558613 2.501797 4.631597 4.953615 4.747886 0.000000 3.278204 1.551398 2.617558 3.320877 4.746002 3.658957 2.516026 0.000000 3.485759 1.555019 2.589337 4.490102 4.630939 3.322281 2.510531 2.533513 0.000000 2.157167 2.175205 1.111734 2.673326 2.753696 3.524476 2.540835 2.966051 3.494987 0.000000 2.175230 2.157261 1.111774 3.496034 2.541327 2.966224 2.754352 3.523859 2.671618 1.770335 0.000000 2.206718 3.791041 2.805711 1.107038 2.766002 3.507164 4.614822 3.668654 5.038794 2.425066 3.696075 0.000000 2.197773 4.504554 3.547189 1.107342 2.722657 2.767472 5.714868 4.297054 5.344813 3.680839 4.320383 1.788619 0.000000 2.221906 3.300737 2.919583 1.102272 3.498360 2.811463 4.503221 2.667420 4.289401 3.083626 3.957744 1.787050 1.783554 0.000000 2.211935 4.206075 2.783488 3.491263 1.106605 2.744899 5.075581 5.209583 4.527430 3.222728 2.369003 3.806842 3.729864 4.380321 0.000000 2.211773 4.262866 2.698845 2.796825 1.106907 3.495161 4.914287 5.013262 5.140041 2.495072 2.748062 2.594492 3.126604 3.824706 1.789662 0.000000 2.208490 4.919880 3.487453 2.713717 1.106622 2.781854 5.975474 5.459629 5.481370 3.728429 3.614593 3.060209 2.455840 3.739156 1.790577 1.789840 0.000000 2.216873 3.110362 2.971152 2.777758 3.499847 1.104809 4.666245 3.110065 3.040052 3.888646 3.515271 3.812272 3.096135 2.602987 3.799690 4.380298 3.773231 0.000000 2.191599 4.353572 3.562849 2.788305 2.698579 1.107334 5.812410 4.588997 4.409242 4.336964 3.883911 3.795677 2.562736 3.179287 2.998824 3.742370 2.501818 1.782879 0.000000 2.209046 3.419345 2.835528 3.510820 2.810231 1.105873 4.779670 4.145139 3.053417 3.863587 2.776802 4.377877 3.797042 3.827171 2.583747 3.813848 3.209778 1.790401 1.788077 0.000000 4.263187 2.211191 2.699273 5.141496 4.915211 5.014456 1.106877 3.495407 2.794871 2.748596 2.495848 5.096409 6.181514 5.213011 4.828985 4.823218 6.000308 5.127023 6.068830 4.844585 0.000000 4.204462 2.212204 2.782168 4.527178 5.073079 5.210192 1.106604 2.747320 3.491801 2.366676 3.221504 4.262861 5.631221 4.415648 5.369251 4.825578 6.064167 5.168253 6.200397 5.416685 1.789704 0.000000 4.920213 2.209147 3.488015 5.481601 5.976012 5.462604 1.106666 2.782728 2.716528 3.613971 3.729903 5.528631 6.559253 5.181942 6.067537 5.999628 6.974333 5.202596 6.550103 5.453699 1.789865 1.790779 0.000000 4.351081 2.191597 3.562775 4.407483 5.810513 4.586319 2.702895 1.107313 2.786536 3.885965 4.336925 4.723000 5.357001 3.669445 6.199646 6.068581 6.546659 3.912463 5.531775 4.960027 3.745180 3.007023 2.506113 0.000000 3.421549 2.209139 2.837187 3.056796 4.781335 4.149003 2.808503 1.105922 3.511199 2.778597 3.864956 3.111971 4.064402 2.394659 5.419413 4.846811 5.454261 3.734628 4.967044 4.790985 3.812943 2.583158 3.206024 1.788263 0.000000 3.101555 2.214794 2.964866 3.031141 4.657242 3.104458 3.499660 1.104584 2.778411 3.509515 3.882878 3.664427 3.818542 2.222014 5.160389 5.118958 5.192468 2.328354 3.910644 3.726331 4.378541 3.799847 3.775512 1.783585 1.790702 0.000000 3.785847 2.206338 2.801599 5.035050 4.609350 3.664613 2.769042 3.507350 1.107039 3.692603 2.419664 5.520396 5.857079 5.042857 4.258285 5.090252 5.523648 3.668450 4.717666 3.103483 2.595008 3.808391 3.067652 3.796303 4.377859 3.810453 0.000000 4.505385 2.198280 3.546625 5.347512 5.714693 4.300574 2.721753 2.772113 1.107258 4.319701 3.678063 5.863654 6.228390 4.977831 5.631132 6.180271 6.559911 3.830417 5.361770 4.061790 3.121112 3.730773 2.457271 2.565362 3.799942 3.104558 1.788502 0.000000 3.301215 2.221060 2.919640 4.289075 4.504706 2.670192 3.498322 2.808584 1.102186 3.957519 3.084116 5.045600 4.974148 4.054751 4.417985 5.213782 5.183940 2.229985 3.673191 2.393753 3.823637 4.380053 3.740328 3.171831 3.826051 2.600070 1.786623 1.783843 0.000000 C9H20 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 0 108.0963 AuxInfo=1/0/N:4,5,6,7,8,9,3,1,2/E:(1,2,3,4,5,6)(8,9)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2591751 0.9808176 0.9715443 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= 4465 NPrTT= 21570 LenC2= 4383 LenP2D= 15439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.28D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 130 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.103146544258 -354.202527614124 -0.099381069866 -354.437276703114 -0.234749088990 -354.437955797380 -0.000679094266 -354.439731791739 -0.001775994359 -354.439734646826 -0.000002855087 -354.439663871543 0.000070775283 -354.439664070176 -0.000000198633 -354.439664097208 -0.000000027032 -354.439664122295 -0.000000025087 -354.439664122852 -0.000000000557 -354.439664122857 -0.000000000005 -354.439664122866 -0.000000000009 -354.439664123 13 3.523192401662e+02 -1.839715709385e+03 6.232768084571e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451942. IVT= 71092 IEndB= 71092 NGot= 939524096 MDV= 903196135 LenX= 903196135 LenY= 903178794 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= 8515 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37392094. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.82D-15 1.11D-09 XBig12= 8.38D+01 2.66D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.82D-15 1.11D-09 XBig12= 3.68D+00 3.75D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 4.69D-03 9.88D-03. 87 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 7.39D-07 9.72D-05. 29 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 4.85D-11 6.47D-07. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 1.93D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 380 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.433 0.137 92.868 0.001 -0.001 91.881 155.694 0.068 149.500 -0.007 0.000 148.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.300S 2017-04-20T12:16:14.000+02:00 -9.90612 -9.90607 -9.87997 -9.87381 -9.87380 -9.87361 -9.87355 -9.87167 -9.87166 -0.74412 -0.71288 -0.61389 -0.61086 -0.60111 -0.60013 -0.59579 -0.48501 -0.45527 -0.40034 -0.39804 -0.39620 -0.37581 -0.36667 -0.36245 -0.34585 -0.33202 -0.32755 -0.31972 -0.30932 -0.30750 -0.30369 -0.29516 -0.27871 -0.27334 -0.26364 -0.25807 -0.24602 0.06505 0.09789 0.10648 0.10936 0.11606 0.12369 0.12664 0.13751 0.14276 0.14787 0.14830 0.15159 0.15648 0.16483 0.16636 0.17823 0.18702 0.19173 0.19688 0.19831 0.20744 0.22027 0.22709 0.23116 0.25214 0.25898 0.26054 0.26693 0.28196 0.28625 0.29572 0.30410 0.30536 0.32306 0.34423 0.35697 0.36163 0.37123 0.39136 0.39555 0.39615 0.41410 0.42174 0.43270 0.44384 0.45371 0.50149 0.50245 0.51543 0.52974 0.56154 0.58281 0.58429 0.68407 0.73641 0.76659 0.87258 0.88007 0.95612 0.96206 0.97022 0.97376 1.02045 1.03315 1.03961 1.05048 1.08212 1.10665 1.11510 1.13625 1.14320 1.14649 1.17802 1.18612 1.19027 1.19133 1.23828 1.24849 1.29652 1.29860 1.31798 1.34729 1.40202 1.46433 22.49135 22.56427 22.64237 22.64593 22.65485 22.65684 22.66121 22.70966 22.71419 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.298365 0.298085 -0.400620 -0.731133 -0.725704 -0.725940 -0.725441 -0.725380 -0.731082 0.185120 0.185121 0.205317 0.203732 0.236628 0.210191 0.211724 0.209134 0.206159 0.204180 0.212552 0.211603 0.210129 0.209115 0.204075 0.212292 0.206167 0.205280 0.203863 0.236468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.298365 0.298085 -0.030379 -0.085457 -0.094655 -0.103049 -0.094594 -0.102846 -0.085471 0.00000 5.88476719e-04 5.02735120e-04 2.68864344e-02 1.08432905e+02 1.36615972e-01 9.28675938e+01 5.14407645e-04 -8.09290098e-04 9.18811433e+01 -23.3395 -0.0003 0.0005 0.0005 4.8941 27.8437 73.2635 118.8605 191.7555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.2602 118.7928 191.7339 201.1202 215.0761 243.7823 247.7339 265.1565 291.7238 295.1178 302.9158 307.9573 352.3867 362.6930 393.8451 397.5951 408.0290 455.3743 532.7674 718.3236 754.8234 851.5193 871.5936 912.8145 917.8628 926.0948 927.4524 937.2928 940.0139 974.0728 1003.5288 1009.8102 1031.6299 1045.9125 1142.6984 1175.3462 1221.9023 1246.7829 1251.7278 1252.0392 1328.3683 1342.1134 1367.5434 1370.7414 1372.9749 1374.0861 1399.2076 1399.8763 1446.4894 1455.3851 1460.4249 1462.1726 1464.1030 1468.9100 1469.3873 1478.6931 1481.1811 1488.8815 1495.1422 1496.6219 1501.8599 2938.0599 2961.1171 2961.7146 2967.4154 2967.7124 2972.5062 2974.7154 2993.0021 3052.0800 3053.7782 3055.6877 3056.5197 3060.3681 3061.0139 3064.8146 3065.5758 3074.1557 3077.0773 3095.2142 3096.7264 2.6141 1.9532 2.0085 1.1492 1.1896 1.3172 1.1355 2.4781 1.6207 1.1888 1.0633 1.8565 2.1027 2.1915 2.1596 2.2663 1.6799 2.1089 2.4301 3.6924 3.3804 1.8301 2.2492 1.7443 1.6872 1.5404 1.6182 1.2231 1.2000 1.9897 1.3682 1.3748 1.3966 1.3935 1.5291 2.1701 2.6889 3.2836 3.2170 3.2102 1.4600 1.3517 1.2056 1.2084 1.2170 1.2043 1.1995 1.2214 1.0734 1.0507 1.0568 1.0471 1.0503 1.0485 1.0532 1.0554 1.0629 1.0542 1.0571 1.0602 1.0566 1.0584 1.0345 1.0346 1.0358 1.0359 1.0371 1.0379 1.1006 1.0999 1.0994 1.0995 1.0993 1.0997 1.0995 1.0987 1.0982 1.0992 1.0989 1.0958 1.0955 0.0083 0.0162 0.0435 0.0274 0.0324 0.0461 0.0411 0.1027 0.0813 0.0610 0.0575 0.1037 0.1538 0.1699 0.1974 0.2111 0.1648 0.2577 0.4064 1.1225 1.1348 0.7818 1.0067 0.8563 0.8375 0.7784 0.8201 0.6331 0.6247 1.1123 0.8118 0.8260 0.8758 0.8982 1.1764 1.7663 2.3654 3.0073 2.9698 2.9649 1.5179 1.4345 1.3285 1.3377 1.3516 1.3397 1.3836 1.4102 1.3233 1.3113 1.3280 1.3190 1.3265 1.3330 1.3397 1.3596 1.3739 1.3768 1.3923 1.3992 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