Gaussian 09 GINC-KIMIK2131 CBGUSER 000029998 EM64L-G09RevD.01 1-May-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 203.06766099999993 0 1 AuxInfo=1/0/N:10,13,14,8,11,12,7,6,9,5,3,4,2,1/E:(2,3)(5,6)(11,12)/CRV:10.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s6;s8;s3;s4;s11;s12;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23861.inp" -scrdir="/scratch/" chk=000029998.chk nprocshared=8 mem=31GB #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 000029998 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 9 11 12 7 9 15 16 8 17 18 10 21 22 19 20 23 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.619 1.6202 1.6202 1.5026 1.4209 1.4173 1.4173 1.527 1.5221 1.0971 1.0973 1.5284 1.0969 1.0968 1.5205 1.0963 1.0962 1.0943 1.0943 1.0946 1.0947 1.0945 1.5139 1.0945 1.0941 1.5138 1.0941 1.0945 1.095 1.095 1.0935 1.095 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 9 9 15 6 6 6 8 8 17 7 7 7 10 10 21 2 2 2 6 6 19 8 8 8 23 23 24 3 3 3 13 13 26 4 4 4 14 14 28 11 11 11 30 30 31 12 12 12 33 33 34 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 9 11 12 9 15 16 15 16 16 8 17 18 17 18 18 10 21 22 21 22 22 6 19 20 19 20 20 23 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 104.5172 104.5122 114.296 102.956 114.6149 114.618 120.0362 118.4403 118.4404 111.6742 110.2825 110.2521 109.3995 109.1839 105.876 111.3354 109.5093 109.6385 109.4726 109.6678 107.1218 111.4965 109.8916 109.8443 109.0536 109.2295 107.2231 108.8603 109.3825 109.4535 110.3168 110.2871 108.5249 111.0091 110.989 110.2626 108.3099 108.0762 108.0879 109.0106 109.1354 109.6795 110.1351 110.1675 108.6966 109.0111 109.6732 109.1373 110.1663 110.1395 108.6972 110.6297 110.5772 110.9336 106.9017 108.8461 108.8406 110.5852 110.6271 110.9381 106.898 108.8399 108.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 9 9 9 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 11 11 11 12 12 12 6 19 20 13 26 27 14 28 29 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -53.918 53.9156 179.9989 -65.8831 -174.8598 60.0002 65.8862 174.8666 -59.9954 179.9992 -59.3945 59.3863 179.9978 -59.6754 59.3008 -179.9967 -59.3047 59.6697 -178.2802 -57.0773 60.1843 59.8545 -178.9427 -61.681 -56.7104 64.4924 -178.2459 179.3678 59.3384 -60.5336 -58.2593 -178.2888 61.8392 57.1824 -62.8471 177.2809 178.6176 57.5786 -60.1536 57.3934 -63.6457 178.6221 -59.8639 179.0971 61.3648 -60.3435 60.1727 179.9155 61.1832 -178.3006 -58.5578 178.0705 -61.4134 58.3294 58.8828 -59.3564 179.7843 -60.8266 -179.0659 60.0748 179.2801 61.0409 -59.8184 59.3501 -58.888 -179.7831 -61.039 -179.2771 59.8278 179.065 60.8269 -60.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 8515 NPrTT= 41397 LenC2= 7613 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.57D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00390 0.00406 0.00474 0.00494 0.00582 0.00583 0.01225 0.01424 0.01464 0.03049 0.03159 0.03561 0.03565 0.03671 0.04854 0.04878 0.04915 0.05270 0.05552 0.05558 0.05603 0.05641 0.05655 0.05698 0.05727 0.05747 0.05768 0.05826 0.05828 0.08258 0.08348 0.08422 0.10677 0.11203 0.11286 0.12127 0.12206 0.12255 0.12690 0.13110 0.13495 0.13510 0.13518 0.14438 0.15735 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16020 0.16138 0.16404 0.20681 0.21339 0.21901 0.21931 0.21938 0.22002 0.22157 0.22447 0.24875 0.25007 0.29563 0.29751 0.29940 0.30228 0.30968 0.31156 0.32077 0.33989 0.34020 0.34033 0.34055 0.34099 0.34125 0.34238 0.34241 0.34243 0.34263 0.34282 0.34287 0.34294 0.34301 0.34320 0.34332 0.34346 0.34388 0.34408 0.34540 0.35670 0.40311 0.42872 0.43357 0.47169 0.47505 0.75904 RFO step: Lambda=-7.65887865D-08. 1 2 0.00117617 0.00000079 0.00000045 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.26259 3.26689 3.26697 2.99699 2.82722 2.82999 2.82999 2.92407 2.88851 2.09139 2.09143 2.92187 2.09770 2.09773 2.91694 2.09547 2.09546 2.09170 2.09175 2.09091 2.09093 2.08889 2.88149 2.08916 2.09201 2.88150 2.09199 2.08916 2.08425 2.08488 2.08985 2.08489 2.08426 2.08984 1.83223 1.83303 1.96313 1.70145 2.05045 2.05042 2.08520 2.05042 2.05046 1.95350 1.91992 1.91969 1.90119 1.90066 1.86666 1.96415 1.91553 1.91575 1.90446 1.90439 1.85638 1.96938 1.90467 1.90475 1.91321 1.91337 1.85492 1.85258 1.90196 1.90240 1.95115 1.95159 1.90264 1.93803 1.93820 1.94469 1.87813 1.88104 1.88095 1.84636 1.90176 1.90610 1.95879 1.95151 1.89784 1.84634 1.90593 1.90169 1.95154 1.95894 1.89791 1.92994 1.93421 1.91640 1.89329 1.89525 1.89386 1.93416 1.92997 1.91644 1.89324 1.89385 1.89529 -0.89372 0.89014 3.14008 -1.76880 2.63279 0.42727 1.77190 -2.63036 -0.42481 3.13373 -1.04553 1.02904 -3.04355 -0.93421 1.13660 3.03988 -1.14035 0.93041 -3.14104 -1.01663 1.01767 1.02600 -3.13277 -1.09847 -1.02573 1.09868 3.13298 3.13861 1.06683 -1.07202 -1.01765 -3.08943 1.05491 1.01234 -1.05944 3.08490 3.14094 1.00955 -1.01061 1.01025 -1.12113 -3.14129 -1.01134 3.14046 1.12030 -1.04459 1.04446 3.14153 1.08199 -3.11215 -1.01508 3.11181 -1.08232 1.01475 1.04908 -1.05105 3.14012 -1.02280 -3.12294 1.06824 3.12225 1.02212 -1.06989 1.05071 -1.04936 -3.14049 -1.02226 -3.12232 1.06973 3.12258 1.02251 -1.06862 0.00005 0.00000 -0.00001 -0.00012 0.00002 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00035 0.00019 0.00017 -0.00004 0.00006 -0.00023 -0.00024 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00013 0.00009 0.00009 -0.00027 -0.00003 -0.00001 -0.00020 -0.00015 -0.00014 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00006 -0.00006 0.00007 0.00007 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00017 -0.00006 -0.00011 -0.00001 0.00001 0.00014 -0.00001 -0.00009 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00020 -0.00003 0.00009 0.00001 -0.00002 0.00021 0.00019 0.00026 0.00001 0.00019 0.00019 0.00019 0.00054 0.00048 0.00057 -0.00037 -0.00039 -0.00031 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00011 0.00000 0.00008 -0.00009 0.00000 0.00009 -0.00008 0.00001 0.00009 -0.00008 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00006 0.00007 0.00007 -0.00015 -0.00015 -0.00017 -0.00013 -0.00012 -0.00014 0.00001 0.00001 -0.00001 0.00014 0.00014 0.00016 0.00001 0.00002 0.00003 0.00011 0.00011 0.00012 -0.00004 -0.00003 -0.00005 -0.00014 0.00005 -0.00012 -0.00011 0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00017 -0.00011 -0.00011 -0.00016 0.00005 0.00006 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00002 -0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00012 0.00018 -0.00002 -0.00005 -0.00011 -0.00010 0.00012 0.00003 0.00019 -0.00013 -0.00007 -0.00013 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00021 0.00009 -0.00014 -0.00021 -0.00015 0.00056 0.00067 0.00060 0.00027 0.00024 0.00031 0.00090 0.00100 0.00097 -0.00058 -0.00065 -0.00067 0.00001 0.00000 0.00002 0.00003 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-0.00002 0.00001 0.00001 0.00001 0.00013 0.00018 0.00015 -0.00011 -0.00022 -0.00011 0.00013 0.00017 0.00018 -0.00021 -0.00012 -0.00012 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00020 0.00018 0.00017 -0.00013 -0.00024 0.00007 0.00076 0.00093 0.00061 0.00046 0.00043 0.00051 0.00144 0.00148 0.00154 -0.00095 -0.00104 -0.00098 -0.00011 -0.00012 -0.00010 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00012 0.00001 0.00004 -0.00008 0.00001 0.00004 -0.00008 0.00001 0.00005 -0.00008 -0.00009 -0.00010 -0.00011 -0.00008 -0.00008 -0.00010 -0.00011 -0.00011 -0.00012 0.00009 0.00010 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00011 -0.00004 -0.00002 -0.00003 -0.00028 -0.00026 -0.00027 0.00011 0.00013 0.00012 0.00005 0.00007 0.00006 -0.00011 -0.00009 -0.00010 0.00029 0.00031 0.00030 3.26290 3.26705 3.26709 2.99681 2.82733 2.82965 2.82963 2.92409 2.88850 2.09139 2.09143 2.92186 2.09769 2.09772 2.91694 2.09548 2.09546 2.09168 2.09172 2.09091 2.09093 2.08889 2.88156 2.08918 2.09205 2.88156 2.09203 2.08918 2.08427 2.08488 2.08984 2.08489 2.08427 2.08983 1.83241 1.83312 1.96324 1.70134 2.05031 2.05030 2.08484 2.05032 2.05038 1.95353 1.91992 1.91969 1.90118 1.90064 1.86668 1.96411 1.91553 1.91575 1.90448 1.90440 1.85639 1.96937 1.90467 1.90475 1.91322 1.91336 1.85493 1.85249 1.90197 1.90236 1.95116 1.95162 1.90271 1.93803 1.93820 1.94467 1.87814 1.88105 1.88096 1.84649 1.90195 1.90626 1.95868 1.95129 1.89773 1.84647 1.90610 1.90188 1.95132 1.95882 1.89779 1.92993 1.93423 1.91638 1.89327 1.89528 1.89387 1.93417 1.92996 1.91641 1.89323 1.89386 1.89532 -0.89352 0.89032 3.14025 -1.76893 2.63255 0.42733 1.77266 -2.62942 -0.42420 3.13419 -1.04510 1.02955 -3.04211 -0.93273 1.13815 3.03893 -1.14139 0.92943 -3.14115 -1.01675 1.01757 1.02589 -3.13289 -1.09857 -1.02585 1.09855 3.13287 3.13862 1.06687 -1.07210 -1.01764 -3.08939 1.05483 1.01235 -1.05939 3.08482 3.14084 1.00945 -1.01072 1.01017 -1.12122 -3.14139 -1.01144 3.14035 1.12018 -1.04450 1.04456 -3.14156 1.08208 -3.11205 -1.01498 3.11191 -1.08221 1.01485 1.04904 -1.05107 3.14010 -1.02308 -3.12320 1.06797 3.12236 1.02224 -1.06978 1.05076 -1.04928 -3.14043 -1.02236 -3.12241 1.06963 3.12287 1.02283 -1.06832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000015 0.005083 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191467e-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 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 9 11 12 7 9 15 16 8 17 18 10 21 22 19 20 23 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.7265 1.7288 1.7288 1.5859 1.4961 1.4976 1.4976 1.5474 1.5285 1.1067 1.1067 1.5462 1.1101 1.1101 1.5436 1.1089 1.1089 1.1069 1.1069 1.1065 1.1065 1.1054 1.5248 1.1055 1.107 1.5248 1.107 1.1055 1.1029 1.1033 1.1059 1.1033 1.1029 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 9 9 15 6 6 6 8 8 17 7 7 7 10 10 21 2 2 2 6 6 19 8 8 8 23 23 24 3 3 3 13 13 26 4 4 4 14 14 28 11 11 11 30 30 31 12 12 12 33 33 34 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 9 11 12 9 15 16 15 16 16 8 17 18 17 18 18 10 21 22 21 22 22 6 19 20 19 20 20 23 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 104.9791 105.0247 112.4792 97.4858 117.4821 117.4802 119.4732 117.4805 117.4826 111.9274 110.0036 109.9903 108.9304 108.8999 106.9516 112.5377 109.7517 109.7644 109.1176 109.1135 106.3627 112.8374 109.1293 109.1339 109.619 109.6277 106.2793 106.1452 108.9741 108.9994 111.7925 111.8181 109.013 111.0409 111.0507 111.4226 107.6088 107.7759 107.7708 105.7886 108.9629 109.2116 112.2307 111.8134 108.738 105.7876 109.2019 108.959 111.8148 112.239 108.7421 110.5773 110.8218 109.8017 108.4776 108.5901 108.5103 110.8193 110.5791 109.8037 108.4749 108.5095 108.5923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 9 9 9 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 11 11 11 12 12 12 6 19 20 13 26 27 14 28 29 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -51.2062 51.0012 179.9133 -101.3448 150.8478 24.4806 101.5225 -150.7083 -24.3396 179.5497 -59.9045 58.9597 -174.3828 -53.5264 65.1226 174.1721 -65.3373 53.3086 -179.9682 -58.2486 58.3083 58.7856 -179.4948 -62.9379 -58.7698 62.9498 179.5067 179.829 61.1249 -61.4222 -58.3071 -177.0112 60.4418 58.0027 -60.7014 176.7516 179.9623 57.8429 -57.9037 57.8832 -64.2362 -179.9828 -57.9453 179.9352 64.1887 -59.8505 59.8433 -180.0035 61.9932 -178.313 -58.1598 178.2937 -62.0126 58.1406 60.108 -60.2207 179.9159 -58.6023 -178.9311 61.2056 178.8917 58.5629 -61.3004 60.2011 -60.1237 -179.9369 -58.5709 -178.8958 61.2911 178.9106 58.5857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.06766099999993 AuxInfo=1/0/N:10,13,14,8,11,12,7,6,9,5,3,4,2,1/E:(2,3)(5,6)(11,12)/CRV:10.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s6;s8;s3;s4;s11;s12;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618973 0.000000 1.620222 2.561496 0.000000 1.620203 2.561394 2.535208 0.000000 1.502605 2.623118 2.628880 2.628909 0.000000 3.936072 2.394531 4.415421 4.415288 5.003919 0.000000 5.153365 3.757164 5.376157 5.368623 6.375063 1.527020 0.000000 6.439551 4.917290 6.760294 6.738264 7.521111 2.523093 1.528383 0.000000 2.634910 1.420856 3.031191 3.031046 3.930774 1.522083 2.522965 3.879473 0.000000 7.670477 6.234517 7.843035 7.807870 8.857212 3.876061 2.520160 1.520541 5.042507 0.000000 2.611712 3.115905 1.417289 3.877276 3.201466 4.698398 5.671394 6.915521 3.606250 8.025015 0.000000 2.611728 3.115835 3.877321 1.417326 3.201493 4.698286 5.657064 6.871962 3.606137 7.955376 5.137521 0.000000 3.917922 4.446077 2.387132 4.885407 4.581131 5.684184 6.371704 7.640779 4.607355 8.558128 1.513886 6.253850 0.000000 3.917843 4.445879 4.885372 2.387087 4.581093 5.683905 6.353760 7.585608 4.607090 8.466798 6.253764 1.513787 7.166569 0.000000 4.182388 2.630132 4.537215 5.004748 5.068945 1.097131 2.167256 2.771761 2.151691 4.189627 4.489601 5.403543 5.484232 6.533589 0.000000 4.172308 2.618462 4.996562 4.533021 5.055364 1.097321 2.167014 2.746584 2.149074 4.158445 5.392795 4.486860 6.525487 5.485888 1.751137 0.000000 5.282278 4.043858 5.579070 5.158871 6.580153 2.157286 1.096946 2.158013 2.740354 2.739137 6.115071 5.315283 6.790538 5.775567 3.070097 2.525781 0.000000 5.314902 4.068272 5.200544 5.610615 6.609566 2.158821 1.096793 2.160392 2.766860 2.761653 5.356152 6.137926 5.820612 6.812662 2.509485 3.070929 1.764837 0.000000 2.878824 2.061139 3.390677 2.644039 4.247316 2.161207 2.768161 4.176409 1.094283 5.168195 4.281699 3.033672 5.188727 3.766445 3.063290 2.505168 2.531212 3.117509 0.000000 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2.754955 2.834477 2.834486 0.000000 4.062608 2.417965 4.583117 4.589905 5.157041 0.000000 5.325048 3.822792 5.569418 5.572784 6.575171 1.547352 0.000000 6.621859 4.989867 6.967301 6.974524 7.717338 2.572749 1.546188 0.000000 2.785828 1.496101 3.197590 3.196832 4.132794 1.528536 2.548959 3.930454 0.000000 7.895457 6.347330 8.075707 8.080136 9.100306 3.953625 2.574092 1.543580 5.123048 0.000000 2.760551 3.692264 1.497567 3.959432 3.205510 5.497982 6.529540 7.810067 4.318019 8.947660 0.000000 2.760617 3.694988 3.958755 1.497566 3.204960 5.511427 6.537518 7.825360 4.318653 8.958083 5.167528 0.000000 4.040968 4.892620 2.410479 4.888809 4.666487 6.355817 7.123727 8.441710 5.162795 9.396451 1.524816 6.187195 0.000000 4.040815 4.896322 4.887226 2.410467 4.665323 6.373318 7.135646 8.463059 5.164891 9.412209 6.186042 1.524822 6.956746 0.000000 4.276993 2.624302 4.684360 5.163553 5.181552 1.106714 2.188771 2.815112 2.158436 4.254251 5.316949 6.138188 6.199716 7.150228 0.000000 4.279372 2.621255 5.160164 4.701067 5.180746 1.106738 2.188619 2.814790 2.158060 4.253563 6.124972 5.342317 7.135224 6.233273 1.778743 0.000000 5.487237 4.141365 5.796903 5.384052 6.820380 2.188025 1.110053 2.178796 2.785582 2.798486 6.936147 6.241898 7.497118 6.627116 3.104962 2.545343 0.000000 5.485856 4.143710 5.378570 5.792383 6.821464 2.188201 1.110070 2.178755 2.786259 2.798918 6.235240 6.935179 6.614216 7.495769 2.545649 3.104994 1.777289 0.000000 3.016035 2.130814 3.531517 2.784424 4.443800 2.194955 2.833488 4.269991 1.106879 5.299982 4.868998 3.786766 5.637160 4.379421 3.095847 2.525866 2.615071 3.168978 0.000000 3.009031 2.131158 2.776694 3.515809 4.440759 2.195295 2.836253 4.272349 1.106904 5.303535 3.783757 4.855559 4.372845 5.621400 2.525033 3.095738 3.172014 2.618906 1.802421 0.000000 6.759657 5.091684 7.362828 7.052336 7.735574 2.794559 2.178075 1.108877 4.215040 2.182123 8.266047 7.711657 9.046178 8.363536 3.133114 2.580543 2.531692 3.092273 4.450446 4.797919 0.000000 6.758910 5.094024 7.038993 7.368544 7.737002 2.795109 2.178128 1.108868 4.215762 2.182229 7.688648 8.282212 8.330537 9.066424 2.581504 3.133597 3.092329 2.531379 4.796531 4.452393 1.774418 0.000000 8.044179 6.580378 8.274425 7.991316 9.314997 4.279777 2.841688 2.198475 5.284049 1.106460 9.286923 8.782659 9.721505 9.071115 4.819969 4.477530 2.612659 3.162861 5.227523 5.530738 2.548552 3.108844 0.000000 8.043684 6.582367 7.985837 8.273562 9.316375 4.280301 2.841788 2.198609 5.284733 1.106474 8.773668 9.290917 9.054998 9.727090 4.479002 4.819830 3.162145 2.613220 5.527068 5.231910 3.108872 2.548959 1.785851 0.000000 8.798397 7.187550 9.043928 9.050453 9.919582 4.769640 3.537159 2.202484 6.061589 1.105392 9.858747 9.873225 10.345096 10.366165 4.940345 4.939699 3.814591 3.814852 6.285695 6.288902 2.529140 2.529151 1.786880 1.786833 0.000000 2.930114 4.171396 2.130943 4.108183 2.853895 6.243249 7.392793 8.659016 5.048124 9.864370 1.105535 5.073202 2.196093 6.149282 6.071764 6.734825 7.763406 7.196725 5.525394 4.679167 9.022902 8.541366 10.183303 9.756527 10.760806 0.000000 3.028118 3.496716 2.135260 4.503868 3.355240 5.103743 6.189854 7.328907 4.172212 8.521740 1.107045 5.699915 2.192058 6.847729 4.718076 5.747862 6.755766 5.905656 4.936640 3.664211 7.792471 7.069770 8.977302 8.353690 9.360401 1.798354 0.000000 3.029834 3.501499 4.504782 2.135124 3.356741 5.121388 6.199983 7.348281 4.173715 8.534596 5.701464 1.107034 6.849756 2.192072 5.769412 4.747235 5.909976 6.758268 3.661226 4.926956 7.096145 7.815976 8.361819 8.984747 9.378332 5.652854 6.051700 0.000000 2.928448 4.171809 4.106093 2.130893 2.851226 6.252597 7.398014 8.670317 5.047244 9.871880 5.071908 1.105538 6.149918 2.196203 6.743839 6.090924 7.201200 7.761279 4.681949 5.511947 8.559034 9.034918 9.762977 10.185520 10.771739 4.742811 5.649572 1.798393 0.000000 4.270418 5.361171 2.653648 4.764921 4.925142 6.921685 7.640870 9.044841 5.592660 9.948724 2.173416 5.987403 1.102940 6.565358 6.914791 7.659188 7.871294 7.150087 5.870813 4.843487 9.625026 9.045878 10.167116 9.617061 10.945527 2.538653 3.105613 6.789675 5.917192 0.000000 4.337758 4.856667 2.658394 5.108168 5.229894 5.918755 6.489417 7.786585 4.820287 8.625292 2.176751 6.523877 1.103270 7.220221 5.767962 6.810795 6.883792 5.855293 5.322600 3.877109 8.487070 7.677981 8.964263 8.197263 9.578319 3.110355 2.536805 7.122716 6.662236 1.790251 0.000000 4.898475 5.724267 3.388235 5.885142 5.278303 7.173933 7.964867 9.201982 6.084910 10.165060 2.165779 7.121370 1.105901 7.947934 6.885896 7.959420 8.425112 7.420584 6.647050 5.292922 9.829452 8.985010 10.567108 9.781359 11.070075 2.544795 2.540034 7.768941 6.979557 1.793652 1.793022 0.000000 4.338523 4.861822 5.107487 2.658179 5.229798 5.939753 6.504207 7.812065 4.823710 8.644306 6.523470 2.176730 7.220315 1.103277 6.829044 5.806763 5.871129 6.883433 3.883844 5.307333 7.716686 8.511159 8.216681 8.971610 9.603284 6.662353 7.121814 2.536840 3.110414 6.875299 7.318804 8.269612 0.000000 4.269145 5.363327 4.761941 2.653794 4.922694 6.935351 7.650564 9.062172 5.594004 9.961910 5.984797 2.173444 6.564386 1.102941 7.667484 6.944321 7.164231 7.867066 4.854066 5.852830 9.075037 9.638803 9.633321 10.169539 10.963048 5.914562 6.786392 3.105636 2.538708 6.020210 6.874710 7.537673 1.790227 0.000000 4.898392 5.728401 5.883526 3.388239 5.277090 7.193845 7.978557 9.227099 6.087243 10.183739 7.120160 2.165808 7.947962 1.105898 7.978650 6.922406 7.433326 8.425378 5.296994 6.632325 9.022588 9.854860 9.798957 10.575121 11.095316 6.978873 7.766766 2.540023 2.545093 7.538750 8.269524 8.904575 1.793016 1.793676 0.000000 0.6324688 0.2478032 0.2025026 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 41397 LenC2= 7415 LenP2D= 22697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.29D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.150929603713 -996.103904277608 0.047025326106 -996.510868265156 -0.406963987548 -994.828572208795 1.682296056361 -996.594447557189 -1.765875348394 -996.730996140180 -0.136548582991 -996.733783230404 -0.002787090224 -996.734503307126 -0.000720076721 -996.734530028188 -0.000026721063 -996.734675993012 -0.000145964824 -996.734676137387 -0.000000144375 -996.734676195196 -0.000000057810 -996.734676334385 -0.000000139189 -996.734676345642 -0.000000011257 -996.734676346257 -0.000000000615 -996.734676346311 -0.000000000054 -996.734676346350 -0.000000000039 -996.734676346 17 9.940116789330e+02 -4.605728749090e+03 1.483607430709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 4160749568 MDV= 3995990404 LenX= 3995990404 LenY= 3995953863 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58065854e+00 2.34807990e-02 -7.83376119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010954297 -0.000146206 -0.002336348 0.032347182 0.000686848 0.040645652 -0.005371165 0.002491528 -0.054575725 -0.005298046 -0.002822077 -0.054576987 -0.050428363 -0.000702205 0.066670652 -0.005529048 -0.000129726 0.000989313 -0.001881000 -0.000356893 0.006813554 -0.000076953 0.000036078 -0.004394731 0.028065605 0.000705428 -0.010692788 0.005985604 0.000256202 0.001081959 -0.001443465 0.033062307 0.009063792 -0.000360344 -0.033000755 0.009187825 -0.001109641 -0.003155365 -0.006878649 -0.001275989 0.003046349 -0.006897291 -0.000396855 0.005942233 0.002995416 -0.000130797 -0.005901117 0.002943419 0.000334428 -0.005931891 -0.005669807 0.000490874 0.005929337 -0.005565867 0.000817803 -0.006647337 -0.007780567 0.000356440 0.006590637 -0.007837962 -0.001202372 -0.005341341 0.005675161 -0.000684963 0.005483975 0.005648321 0.000430532 -0.005466291 -0.004950124 0.000702687 0.005305344 -0.005090222 0.007792755 -0.000111313 0.001220802 -0.004452862 0.001927947 0.007792090 0.008608981 0.002081479 0.006056365 0.008646700 -0.001825227 0.006036412 -0.004386829 -0.002035018 0.007800718 -0.005829782 0.000109810 -0.000990584 0.005164909 0.000097431 -0.003941603 0.000756464 0.006092217 0.003254111 0.005192310 0.000058620 -0.003973349 -0.005832180 -0.000290894 -0.000990015 0.000951677 -0.006040113 0.003267056 0.066670652 0.014049995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.774507760212 -996.774534194929 -0.000026434717 -996.774532682959 0.000001511970 -996.774534456494 -0.000001773535 -996.774534463078 -0.000000006583 -996.774534484915 -0.000000021838 -996.774534485275 -0.000000000359 -996.774534485303 -0.000000000028 -996.774534485 8 9.923950930711e+02 -4.502036704425e+03 1.433366389275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168243005. IVT= 129580 IEndB= 129580 NGot= 4160749568 MDV= 3995990404 LenX= 3995990404 LenY= 3995953863 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.511252 -18.790975 -18.790953 -18.789288 -18.746287 -9.959008 -9.959005 -9.952737 -9.896917 -9.896834 -9.894653 -9.894647 -9.893758 -9.883200 -6.480358 -4.696954 -4.696331 -4.696204 -0.978060 -0.928078 -0.925693 -0.877407 -0.729652 -0.701999 -0.686687 -0.680694 -0.615419 -0.584083 -0.557594 -0.545552 -0.524161 -0.517566 -0.465356 -0.462272 -0.436313 -0.425797 -0.423979 -0.401201 -0.395546 -0.378890 -0.371514 -0.368478 -0.364195 -0.352259 -0.346183 -0.341099 -0.336329 -0.327382 -0.326806 -0.312619 -0.306145 -0.301016 -0.294866 -0.288417 -0.286313 -0.281230 -0.254852 -0.254304 -0.241189 -0.240489 -0.237301 -0.056375 0.020412 0.024239 0.048450 0.075820 0.081821 0.085077 0.086532 0.091765 0.105782 0.109044 0.113739 0.118030 0.131170 0.142481 0.144877 0.155773 0.161223 0.164401 0.166991 0.168612 0.169426 0.175733 0.176267 0.180964 0.187986 0.189716 0.191200 0.192789 0.194204 0.201808 0.221716 0.238788 0.239005 0.248210 0.264442 0.265689 0.272217 0.272390 0.273395 0.274448 0.282059 0.290009 0.290779 0.301594 0.304866 0.312727 0.329053 0.332941 0.340440 0.341345 0.382493 0.395683 0.408269 0.428268 0.442779 0.451339 0.470966 0.475504 0.479213 0.497235 0.519895 0.532616 0.560674 0.578966 0.653033 0.687749 0.703570 0.744014 0.767312 0.785865 0.810715 0.824947 0.842346 0.845899 0.857855 0.876281 0.890924 0.908406 0.933125 0.934096 0.953746 0.977989 0.988452 0.991881 0.992355 1.008919 1.023781 1.039512 1.069497 1.071641 1.071986 1.078623 1.083390 1.085864 1.100036 1.106348 1.124380 1.132981 1.161687 1.165327 1.167375 1.196445 1.255090 1.266521 1.290233 1.428688 1.546609 1.557171 1.586643 1.805743 4.633980 4.726304 4.739915 6.237860 22.468591 22.481164 22.484756 22.560558 22.612099 22.614447 22.616606 22.653252 22.666230 41.445174 41.458106 41.495615 41.573155 166.598248 106.133349 29.117582 29.117870 29.117408 29.118877 15.960659 15.960765 15.959244 15.958437 15.957382 15.956651 15.956652 15.958947 15.957715 15.609372 14.674619 14.676566 14.674882 2.461635 2.638291 2.665551 2.849654 1.387101 1.578504 1.559798 1.481594 1.615346 1.721392 1.524811 1.555349 1.513886 1.530979 1.715248 1.676452 0.932191 1.131222 0.998061 0.977012 1.848849 1.302079 1.330031 1.545804 1.480370 1.132117 1.352798 1.328266 1.431575 1.160065 1.223336 1.753761 1.786670 1.180164 1.351724 1.981675 1.511749 1.031665 2.149775 2.079957 2.266164 2.264557 2.323343 3.413770 2.601590 2.702456 2.302291 1.678983 2.008090 1.414075 1.065078 1.108933 1.336127 1.263512 1.144346 1.153617 1.221208 1.486087 1.283901 1.277646 1.111930 1.110075 1.037859 1.069988 1.072541 0.842785 1.355249 1.269381 1.163116 1.274076 1.226671 1.314245 1.444861 1.310515 1.340952 1.603748 1.336764 1.410249 1.164072 1.555654 1.439760 1.377952 1.302474 1.424228 1.400407 1.232579 1.268368 1.071279 1.264942 1.616950 1.908650 1.375015 2.050676 1.921456 2.369091 1.398988 2.655852 2.386889 2.531414 2.572597 1.367630 2.408454 2.654190 2.446116 2.611137 1.773187 2.213691 2.469724 2.392671 2.253599 2.563099 2.495901 2.739155 2.644089 2.765172 2.514308 2.910800 2.861996 3.040653 2.970292 2.902309 3.086007 3.006223 2.992714 3.020963 2.993758 3.120074 2.622868 3.095099 2.507754 3.011640 2.790145 2.526006 2.556628 2.553753 2.590439 2.614342 2.665049 2.657444 2.809786 2.820221 2.581377 2.859836 2.565500 2.709422 2.629149 2.701720 2.815366 2.769693 3.006461 4.785594 4.901005 4.951031 5.399032 11.462656 11.507152 11.455190 25.461037 57.406851 57.404384 57.409787 57.408369 57.392190 57.382009 57.390109 57.383625 57.370361 105.851582 105.849627 105.848662 105.841892 431.445986 9.923950930711D+02 PT1974.300S Mon May 1 23:08:05 2017 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 P O O O O 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 1.438716 -0.509017 -0.511866 -0.511890 -0.594424 -0.383824 -0.350654 -0.363669 -0.301315 -0.698203 -0.229065 -0.229044 -0.668682 -0.668697 0.215735 0.214224 0.190845 0.194529 0.223458 0.223723 0.204276 0.205034 0.212225 0.212379 0.221416 0.242254 0.213737 0.213694 0.242278 0.238790 0.223995 0.213113 0.224013 0.238799 0.213117 0.00000 -9.95901 -9.95900 -9.95274 -9.89692 -9.89683 -9.89465 -9.89465 -9.89376 -9.88320 -6.48036 -4.69695 -4.69633 -4.69620 -0.97806 -0.92808 -0.92569 -0.87741 -0.72965 -0.70200 -0.68669 -0.68069 -0.61542 -0.58408 -0.55759 -0.54555 -0.52416 -0.51757 -0.46536 -0.46227 -0.43631 -0.42580 -0.42398 -0.40120 -0.39555 -0.37889 -0.37151 -0.36848 -0.36419 -0.35226 -0.34618 -0.34110 -0.33633 -0.32738 -0.32681 -0.31262 -0.30614 -0.30102 -0.29487 -0.28842 -0.28631 -0.28123 -0.25485 -0.25430 -0.24119 -0.24049 -0.23730 -0.05637 0.02041 0.02424 0.04845 0.07582 0.08182 0.08508 0.08653 0.09177 0.10578 0.10904 0.11374 0.11803 0.13117 0.14248 0.14488 0.15577 0.16122 0.16440 0.16699 0.16861 0.16943 0.17573 0.17627 0.18096 0.18799 0.18972 0.19120 0.19279 0.19420 0.20181 0.22172 0.23879 0.23901 0.24821 0.26444 0.26569 0.27222 0.27239 0.27340 0.27445 0.28206 0.29001 0.29078 0.30159 0.30487 0.31273 0.32905 0.33294 0.34044 0.34134 0.38249 0.39568 0.40827 0.42827 0.44278 0.45134 0.47097 0.47550 0.47921 0.49724 0.51989 0.53262 0.56067 0.57897 0.65303 0.68775 0.70357 0.74401 0.76731 0.78587 0.81071 0.82495 0.84235 0.84590 0.85786 0.87628 0.89092 0.90841 0.93312 0.93410 0.95375 0.97799 0.98845 0.99188 0.99235 1.00892 1.02378 1.03951 1.06950 1.07164 1.07199 1.07862 1.08339 1.08586 1.10004 1.10635 1.12438 1.13298 1.16169 1.16533 1.16737 1.19645 1.25509 1.26652 1.29023 1.42869 1.54661 1.55717 1.58664 1.80574 4.63398 4.72630 4.73991 6.23786 22.46859 22.48116 22.48476 22.56056 22.61210 22.61445 22.61661 22.65325 22.66623 41.44517 41.45811 41.49562 41.57315 166.59825 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 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-0.26067 0.28640 -0.18162 0.31136 -0.21848 0.05685 -0.69524 -0.87260 -0.50517 0.54616 0.46054 -0.18734 0.43921 -0.33214 0.46644 0.07360 0.12963 0.43729 -0.07449 -0.00350 -0.45650 -0.79999 -0.54249 1.39756 -1.11426 -0.06060 0.59700 0.32806 0.07415 -0.73433 -0.12182 0.01158 -0.13806 0.03128 0.21773 -0.02737 0.30136 0.22811 0.00986 0.05998 0.09642 -0.15229 -0.01764 -0.10126 -0.03414 0.01676 0.01605 0.02167 -0.05243 0.06291 -0.03238 -0.00018 -0.05438 -0.08525 -0.06315 -0.00660 0.00318 -0.01343 0.00691 0.00162 0.00807 0.00452 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74229 1.22726 0.95467 1.02598 1.05571 0.21425 1.82977 1.82886 1.82931 0.16509 0.16550 0.16529 0.55969 0.54776 0.55526 0.25511 0.30210 0.16566 1.13247 0.85930 0.94107 0.96558 0.95729 1.31114 1.12024 0.27847 0.51111 0.42053 1.13247 0.85933 0.94036 0.96643 1.27161 0.99218 1.12551 0.48952 0.28450 0.46092 1.13247 0.85933 0.94036 0.96651 1.27424 0.98921 1.12581 0.49169 0.28217 0.46100 1.13274 0.85902 0.96765 1.01202 1.09324 1.18588 1.02951 0.43985 0.50560 0.39692 1.17428 0.81422 0.72568 0.61311 0.84615 0.93479 0.88582 0.03599 0.21173 0.12730 1.17431 0.81428 0.72463 0.61301 0.85507 0.91770 0.87781 0.05437 0.18093 0.13542 1.17431 0.81429 0.72521 0.60573 0.84943 0.91977 0.88030 0.04787 0.19790 0.13352 1.17446 0.81412 0.74697 0.62984 0.77914 0.97540 0.81275 0.03134 0.21321 0.09282 1.17426 0.81437 0.72477 0.68527 0.88889 0.91675 0.89422 0.17537 0.22967 0.18835 1.17447 0.81427 0.75040 0.60445 0.92819 0.71762 0.91811 0.16803 0.04029 0.11011 1.17447 0.81427 0.75040 0.60448 0.93094 0.71512 0.91785 0.16944 0.03889 0.11011 1.17423 0.81437 0.72747 0.67516 0.93380 0.90073 0.88255 0.22837 0.17425 0.14355 1.17423 0.81437 0.72747 0.67516 0.93403 0.90042 0.88264 0.22877 0.17370 0.14367 0.51154 0.27671 0.51149 0.27664 0.51301 0.29903 0.51301 0.29897 0.51362 0.26315 0.51357 0.26290 0.51385 0.28813 0.51386 0.28811 0.51074 0.27926 0.51073 0.27927 0.51114 0.27034 0.51275 0.24825 0.51506 0.26707 0.51507 0.26709 0.51274 0.24823 0.50812 0.25604 0.50879 0.26313 0.50658 0.28344 0.50878 0.26309 0.50812 0.25605 0.50658 0.28345 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 P O O O O 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 1.410473 -0.497212 -0.522807 -0.522783 -0.622430 -0.369069 -0.347536 -0.348338 -0.270039 -0.691908 -0.225944 -0.225975 -0.654478 -0.654454 0.211750 0.211870 0.187953 0.188019 0.223226 0.223530 0.198017 0.198031 0.209999 0.209997 0.218521 0.239000 0.217876 0.217842 0.239028 0.235839 0.228085 0.209984 0.228129 0.235831 0.209975 0.00000 6.51568440e-01 4.19018206e-03 -9.23170366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6561 0.0107 -2.3465 2.8721 -90.7410 -78.2936 -105.5274 -0.0778 5.7650 0.0176 0.7797 13.2270 -14.0067 -0.0778 5.7650 0.0176 -19.3872 -0.6165 -29.4680 -45.0657 0.6706 -18.3491 11.8252 0.3468 -3.3436 -0.0966 -5224.2432 -1688.5582 -593.7830 -19.2548 78.0415 -15.6880 0.3608 22.6526 0.6317 -1072.8539 -1021.4246 -391.7837 0.8068 -8.5868 -6.3796 0 -996.7745345 7.168E-9 2.552E-5 0.5796616,9.8339874,-10.413649,-0.0578153,4.2861397,0.0131026 C01 [X(C9H21O4P1)] 0.6515684 0.0041902 -0.9231704 @ -0.000099763 -0.000006475 0.000058696 0.000044793 0.000003108 0.000075116 -0.000030125 0.000048950 0.000003119 -0.000009986 -0.000050226 0.000018031 0.000063084 0.000000246 -0.000107778 -0.000002311 -0.000001497 0.000005520 0.000006138 -0.000000961 -0.000006819 -0.000003529 -0.000001435 0.000008208 0.000001560 -0.000000706 -0.000044102 0.000000238 0.000000088 -0.000001530 0.000020609 -0.000096142 -0.000018500 0.000009729 0.000102479 -0.000024917 -0.000003555 0.000018578 0.000002813 -0.000002375 -0.000018112 0.000005428 -0.000001199 0.000001696 0.000000010 -0.000002340 -0.000001370 0.000000772 0.000000355 0.000001213 0.000003192 0.000000231 -0.000001678 0.000003774 0.000000530 0.000002295 0.000004361 -0.000000238 -0.000000958 0.000008565 -0.000001326 0.000000210 0.000003624 -0.000000229 0.000000945 0.000001081 -0.000000294 -0.000000647 0.000004431 0.000000113 -0.000001061 0.000004735 -0.000001093 -0.000001072 0.000006294 0.000001945 0.000009348 0.000006373 0.000001111 0.000018515 -0.000003195 -0.000001152 -0.000016034 0.000000751 0.000002463 -0.000009309 0.000005851 0.000001251 -0.000002306 -0.000008214 0.000000170 0.000000361 -0.000005915 0.000003248 -0.000004258 -0.000001917 -0.000000436 -0.000000520 -0.000002548 0.000000485 0.000002335 -0.000005862 0.000001901 0.000004398 0.000000551 203.06766099999993 AuxInfo=1/0/N:10,13,14,8,11,12,7,6,9,5,3,4,2,1/E:(2,3)(5,6)(11,12)/CRV:10.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s6;s8;s3;s4;s11;s12;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000029998 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H21O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.06766099999993 0 1 AuxInfo=1/0/N:10,13,14,8,11,12,7,6,9,5,3,4,2,1/E:(2,3)(5,6)(11,12)/CRV:10.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s6;s8;s3;s4;s11;s12;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27585.inp" -scrdir="/scratch/" chk=000029998-Freq.chk nprocshared=8 mem=21GB #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 000029998 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000028 0.068677 0.016766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.5006895676 190 432 190 61 61 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 35 35 35 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 0 203.06766099999993 AuxInfo=1/0/N:10,13,14,8,11,12,7,6,9,5,3,4,2,1/E:(2,3)(5,6)(11,12)/CRV:10.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s6;s8;s3;s4;s11;s12;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.726489 0.000000 1.728762 2.740851 0.000000 1.728805 2.741722 2.599254 0.000000 1.585937 2.754954 2.834477 2.834486 0.000000 4.062608 2.417965 4.583117 4.589904 5.157041 0.000000 5.325048 3.822792 5.569418 5.572784 6.575170 1.547353 0.000000 6.621859 4.989867 6.967302 6.974524 7.717338 2.572750 1.546188 0.000000 2.785828 1.496102 3.197591 3.196831 4.132793 1.528536 2.548959 3.930455 0.000000 7.895457 6.347331 8.075708 8.080136 9.100305 3.953625 2.574092 1.543580 5.123048 0.000000 2.760551 3.692264 1.497568 3.959432 3.205510 5.497982 6.529540 7.810067 4.318019 8.947659 0.000000 2.760617 3.694987 3.958754 1.497566 3.204961 5.511426 6.537517 7.825359 4.318653 8.958083 5.167528 0.000000 4.040968 4.892620 2.410478 4.888809 4.666486 6.355817 7.123726 8.441710 5.162795 9.396451 1.524816 6.187195 0.000000 4.040815 4.896321 4.887226 2.410467 4.665324 6.373318 7.135645 8.463058 5.164891 9.412209 6.186042 1.524822 6.956746 0.000000 4.276993 2.624302 4.684360 5.163553 5.181552 1.106714 2.188771 2.815111 2.158436 4.254251 5.316949 6.138188 6.199716 7.150228 0.000000 4.279372 2.621255 5.160164 4.701067 5.180746 1.106738 2.188619 2.814790 2.158060 4.253563 6.124972 5.342317 7.135224 6.233273 1.778743 0.000000 5.487237 4.141365 5.796904 5.384052 6.820380 2.188025 1.110053 2.178796 2.785583 2.798486 6.936147 6.241897 7.497119 6.627116 3.104962 2.545343 0.000000 5.485856 4.143711 5.378570 5.792383 6.821463 2.188202 1.110070 2.178756 2.786260 2.798918 6.235240 6.935179 6.614216 7.495769 2.545649 3.104995 1.777289 0.000000 3.016035 2.130814 3.531516 2.784424 4.443799 2.194955 2.833488 4.269991 1.106878 5.299983 4.868997 3.786765 5.637159 4.379421 3.095847 2.525866 2.615072 3.168978 0.000000 3.009031 2.131159 2.776695 3.515808 4.440758 2.195295 2.836253 4.272349 1.106904 5.303534 3.783757 4.855558 4.372845 5.621400 2.525033 3.095738 3.172014 2.618906 1.802421 0.000000 6.759657 5.091684 7.362829 7.052336 7.735573 2.794559 2.178076 1.108877 4.215041 2.182123 8.266047 7.711657 9.046178 8.363536 3.133114 2.580543 2.531692 3.092273 4.450446 4.797919 0.000000 6.758910 5.094024 7.038993 7.368544 7.737002 2.795110 2.178128 1.108868 4.215762 2.182229 7.688648 8.282212 8.330537 9.066424 2.581504 3.133597 3.092329 2.531379 4.796531 4.452392 1.774418 0.000000 8.044178 6.580378 8.274425 7.991315 9.314996 4.279776 2.841687 2.198474 5.284048 1.106460 9.286922 8.782658 9.721504 9.071114 4.819968 4.477529 2.612658 3.162860 5.227523 5.530737 2.548552 3.108844 0.000000 8.043683 6.582367 7.985837 8.273561 9.316374 4.280300 2.841787 2.198608 5.284733 1.106473 8.773667 9.290916 9.054998 9.727089 4.479001 4.819830 3.162144 2.613219 5.527068 5.231909 3.108872 2.548958 1.785850 0.000000 8.798397 7.187550 9.043928 9.050453 9.919582 4.769640 3.537159 2.202484 6.061589 1.105392 9.858746 9.873224 10.345095 10.366165 4.940344 4.939699 3.814591 3.814852 6.285695 6.288901 2.529141 2.529151 1.786880 1.786832 0.000000 2.930115 4.171397 2.130944 4.108183 2.853894 6.243249 7.392793 8.659016 5.048124 9.864370 1.105535 5.073203 2.196093 6.149283 6.071764 6.734826 7.763407 7.196726 5.525394 4.679168 9.022902 8.541366 10.183303 9.756528 10.760806 0.000000 3.028118 3.496716 2.135260 4.503868 3.355239 5.103742 6.189853 7.328906 4.172212 8.521740 1.107045 5.699915 2.192057 6.847729 4.718076 5.747862 6.755767 5.905656 4.936639 3.664211 7.792471 7.069770 8.977302 8.353690 9.360401 1.798354 0.000000 3.029834 3.501498 4.504782 2.135125 3.356742 5.121388 6.199983 7.348281 4.173715 8.534596 5.701464 1.107034 6.849756 2.192071 5.769412 4.747235 5.909976 6.758268 3.661226 4.926956 7.096145 7.815977 8.361818 8.984746 9.378332 5.652854 6.051700 0.000000 2.928449 4.171809 4.106093 2.130894 2.851227 6.252597 7.398014 8.670318 5.047244 9.871881 5.071909 1.105539 6.149918 2.196203 6.743840 6.090924 7.201200 7.761280 4.681949 5.511948 8.559034 9.034919 9.762977 10.185519 10.771739 4.742811 5.649572 1.798393 0.000000 4.270418 5.361171 2.653647 4.764920 4.925141 6.921685 7.640869 9.044841 5.592659 9.948724 2.173416 5.987402 1.102940 6.565358 6.914791 7.659187 7.871294 7.150086 5.870812 4.843486 9.625025 9.045877 10.167115 9.617061 10.945527 2.538653 3.105612 6.789674 5.917192 0.000000 4.337758 4.856667 2.658394 5.108167 5.229894 5.918755 6.489416 7.786584 4.820286 8.625291 2.176751 6.523876 1.103270 7.220221 5.767962 6.810794 6.883792 5.855293 5.322599 3.877109 8.487070 7.677981 8.964261 8.197262 9.578319 3.110355 2.536805 7.122716 6.662237 1.790251 0.000000 4.898476 5.724267 3.388235 5.885142 5.278302 7.173933 7.964868 9.201982 6.084910 10.165060 2.165779 7.121370 1.105901 7.947934 6.885896 7.959420 8.425113 7.420584 6.647050 5.292923 9.829453 8.985011 10.567108 9.781359 11.070076 2.544794 2.540034 7.768941 6.979557 1.793653 1.793024 0.000000 4.338523 4.861822 5.107487 2.658179 5.229798 5.939753 6.504206 7.812065 4.823710 8.644306 6.523471 2.176730 7.220315 1.103276 6.829044 5.806763 5.871129 6.883433 3.883844 5.307333 7.716687 8.511159 8.216680 8.971609 9.603284 6.662354 7.121814 2.536840 3.110414 6.875299 7.318803 8.269612 0.000000 4.269145 5.363326 4.761941 2.653793 4.922694 6.935351 7.650564 9.062172 5.594004 9.961910 5.984797 2.173443 6.564385 1.102941 7.667484 6.944321 7.164231 7.867066 4.854066 5.852830 9.075037 9.638803 9.633321 10.169539 10.963048 5.914562 6.786391 3.105636 2.538708 6.020209 6.874709 7.537673 1.790227 0.000000 4.898393 5.728401 5.883527 3.388240 5.277091 7.193845 7.978557 9.227100 6.087243 10.183739 7.120161 2.165808 7.947962 1.105898 7.978651 6.922406 7.433326 8.425378 5.296994 6.632325 9.022588 9.854860 9.798958 10.575121 11.095316 6.978873 7.766766 2.540023 2.545093 7.538750 8.269524 8.904575 1.793016 1.793676 0.000000 C9H21O4P 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 0 203.06766099999993 AuxInfo=1/0/N:10,13,14,8,11,12,7,6,9,5,3,4,2,1/E:(2,3)(5,6)(11,12)/CRV:10.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s7;s2s6;s8;s3;s4;s11;s12;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6324688 0.2478032 0.2025026 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= 8515 NPrTT= 41397 LenC2= 7415 LenP2D= 22697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.29D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.198377345302 -996.013997826942 0.184379518360 -996.389930389617 -0.375932562675 -995.166707856585 1.223222533032 -996.718527760915 -1.551819904330 -996.768092153638 -0.049564392722 -996.773288219710 -0.005196066072 -996.774254235999 -0.000966016289 -996.774366637184 -0.000112401185 -996.774371028065 -0.000004390881 -996.774528708565 -0.000157680500 -996.774528579372 0.000000129193 -996.774528983083 -0.000000403711 -996.774529193849 -0.000000210766 -996.774529214807 -0.000000020957 -996.774529215485 -0.000000000678 -996.774529215600 -0.000000000115 -996.774529215610 -0.000000000010 -996.774529215618 -0.000000000008 -996.774529216 19 9.923951029142e+02 -4.502036724559e+03 1.433366402861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243325. IVT= 129900 IEndB= 129900 NGot= 2818572288 MDV= 2653812804 LenX= 2653812804 LenY= 2653776263 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123663. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.87D-15 1.00D-09 XBig12= 1.42D+02 4.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.87D-15 1.00D-09 XBig12= 5.36D+01 1.86D+00. 105 vectors produced by pass 2 Test12= 7.87D-15 1.00D-09 XBig12= 1.52D-01 5.92D-02. 104 vectors produced by pass 3 Test12= 7.87D-15 1.00D-09 XBig12= 3.34D-05 6.92D-04. 49 vectors produced by pass 4 Test12= 7.87D-15 1.00D-09 XBig12= 2.52D-09 6.75D-06. 5 vectors produced by pass 5 Test12= 7.87D-15 1.00D-09 XBig12= 2.78D-13 8.16D-08. 1 vectors produced by pass 6 Test12= 7.87D-15 1.00D-09 XBig12= 1.20D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.780 0.068 143.753 -3.461 0.030 117.625 219.849 0.024 210.906 -15.710 0.076 217.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.500S Mon May 1 23:11:00 2017 -76.51125 -18.79097 -18.79095 -18.78929 -18.74629 -9.95901 -9.95901 -9.95274 -9.89692 -9.89683 -9.89465 -9.89465 -9.89376 -9.88320 -6.48036 -4.69695 -4.69633 -4.69620 -0.97806 -0.92808 -0.92569 -0.87741 -0.72965 -0.70200 -0.68669 -0.68069 -0.61542 -0.58408 -0.55759 -0.54555 -0.52416 -0.51757 -0.46536 -0.46227 -0.43631 -0.42580 -0.42398 -0.40120 -0.39555 -0.37889 -0.37151 -0.36848 -0.36419 -0.35226 -0.34618 -0.34110 -0.33633 -0.32738 -0.32681 -0.31262 -0.30614 -0.30102 -0.29487 -0.28842 -0.28631 -0.28123 -0.25485 -0.25430 -0.24119 -0.24049 -0.23730 -0.05637 0.02041 0.02424 0.04845 0.07582 0.08182 0.08508 0.08653 0.09176 0.10578 0.10904 0.11374 0.11803 0.13117 0.14248 0.14488 0.15577 0.16122 0.16440 0.16699 0.16861 0.16943 0.17573 0.17627 0.18096 0.18799 0.18972 0.19120 0.19279 0.19420 0.20181 0.22172 0.23879 0.23901 0.24821 0.26444 0.26569 0.27222 0.27239 0.27339 0.27445 0.28206 0.29001 0.29078 0.30159 0.30487 0.31273 0.32905 0.33294 0.34044 0.34134 0.38249 0.39568 0.40827 0.42827 0.44278 0.45135 0.47097 0.47550 0.47922 0.49724 0.51990 0.53261 0.56068 0.57897 0.65303 0.68775 0.70357 0.74401 0.76731 0.78587 0.81072 0.82495 0.84235 0.84590 0.85786 0.87628 0.89092 0.90841 0.93312 0.93410 0.95375 0.97799 0.98845 0.99188 0.99236 1.00892 1.02378 1.03951 1.06950 1.07164 1.07199 1.07862 1.08339 1.08587 1.10004 1.10635 1.12438 1.13298 1.16169 1.16533 1.16737 1.19645 1.25509 1.26652 1.29023 1.42869 1.54661 1.55717 1.58664 1.80575 4.63398 4.72631 4.73992 6.23786 22.46859 22.48116 22.48476 22.56056 22.61210 22.61445 22.61661 22.65325 22.66623 41.44517 41.45811 41.49561 41.57315 166.59825 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 P O O O O 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 1.410490 -0.497218 -0.522825 -0.522773 -0.622437 -0.369061 -0.347531 -0.348331 -0.270024 -0.691910 -0.225928 -0.225998 -0.654483 -0.654452 0.211746 0.211868 0.187951 0.188015 0.223220 0.223525 0.198014 0.198029 0.209999 0.209997 0.218521 0.238997 0.217872 0.217848 0.239036 0.235840 0.228087 0.209983 0.228127 0.235832 0.209974 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 P O O O O C C C C C C C C C 1.410490 -0.497218 -0.522825 -0.522773 -0.622437 0.054553 0.028435 0.047712 0.176720 -0.053392 0.230941 0.230886 0.019427 0.019481 0.00000 6.43433172e-01 -1.62925129e-03 -9.28867132e-01 1.59779973e+02 6.80451157e-02 1.43753499e+02 -3.46091793e+00 3.00217527e-02 1.17625409e+02 -32.0863 -10.8891 -0.0019 -0.0010 -0.0006 5.2410 8.5982 19.8695 20.2462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.8938 18.0504 20.2143 31.9145 36.1542 37.2697 55.8395 78.5291 95.7799 102.1440 139.1310 146.6120 158.4021 211.2071 232.7218 234.7538 242.9305 262.3537 263.6365 280.6261 282.2358 344.8966 382.4261 423.0330 466.7463 472.5186 628.5709 688.6929 725.2370 732.2923 769.4348 806.5658 806.9900 848.6092 873.6829 886.8999 888.6110 935.4095 967.0396 1014.9776 1015.8579 1027.6445 1051.5968 1069.9386 1074.9577 1103.1654 1109.8162 1123.9897 1131.1409 1133.2502 1143.8207 1199.8428 1252.4027 1252.9790 1254.5335 1256.7601 1282.7804 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