Gaussian 09 GINC-KIMIK2026 CBGUSER 000003515 EM64L-G09RevD.01 12-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 180.16049999999996 0 1 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1603.inp" -scrdir="/scratch/" chk=000003515.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 000003515 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 3 10 11 16 4 5 6 5 8 7 9 17 12 14 13 15 13 18 12 19 20 21 22 23 24 25 27 26 28 29 30 31 32 33 1.5103 1.5216 1.5223 1.0974 1.4748 1.4432 1.3559 1.3429 1.4486 1.3493 1.4578 1.0866 1.4516 1.4911 1.4579 1.5164 1.3389 1.0904 1.3372 1.0766 1.0953 1.096 1.0962 1.096 1.0952 1.0962 1.0788 1.0918 1.0954 1.0923 1.0954 1.0964 1.0915 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 11 4 4 5 1 1 5 2 2 7 2 2 3 2 2 12 4 4 13 3 3 13 4 4 12 1 1 1 20 20 21 1 1 1 23 23 24 6 6 9 7 7 8 6 6 6 28 28 29 7 7 7 31 31 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 16 11 16 16 5 6 6 5 8 8 7 9 9 3 17 17 12 14 14 13 15 15 13 18 18 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 27 27 8 26 26 28 29 30 29 30 30 31 32 33 32 33 33 109.8807 110.3811 111.2713 111.3402 106.9555 106.9359 129.9533 105.8847 124.1593 119.6227 113.761 126.6162 127.7621 107.2052 125.0324 128.0664 114.4852 117.4479 109.9143 131.556 118.5296 125.6305 123.299 111.0701 130.6234 115.0429 114.3338 107.4641 127.6581 124.8776 112.9635 111.3207 110.1136 108.0656 106.8596 107.2572 111.2376 112.888 110.1625 108.0445 107.3276 106.9324 109.5315 124.5764 125.8921 131.3324 113.9682 114.6993 110.316 113.2511 110.3156 107.2354 108.176 107.3545 110.2792 114.2817 110.2886 106.7732 108.356 106.6164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 11 11 16 16 3 3 3 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 5 5 6 6 4 4 6 6 4 4 5 5 1 1 8 8 1 1 5 5 2 2 9 9 2 2 7 7 2 2 14 14 2 2 2 12 12 12 4 4 15 15 4 4 4 13 13 13 3 3 18 18 4 4 19 19 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 13 12 12 12 12 5 8 5 8 5 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 9 7 9 3 17 3 17 12 14 12 14 2 17 2 17 13 18 13 18 13 15 13 15 12 19 12 19 9 27 9 27 28 29 30 28 29 30 8 26 8 26 31 32 33 31 32 33 7 26 7 26 6 27 6 27 -61.3967 118.5024 61.7756 -118.3253 -179.6624 0.2367 66.8525 -54.945 -173.766 -55.7546 -177.552 63.6269 -172.2465 65.956 -52.865 55.388 -66.2664 174.2757 177.7067 56.0523 -63.4056 -65.7894 172.5563 53.0983 -0.8965 179.291 179.6966 -0.1158 1.0517 -178.6786 -179.6377 0.6319 0.0459 179.9266 -179.4047 0.4761 -179.9097 -0.1862 0.2054 179.9289 179.1468 -0.8884 -0.9625 179.0023 -0.4248 179.8334 179.3564 -0.3854 0.1465 179.9868 -179.6724 0.1678 0.0474 179.989 -179.851 0.0906 121.1094 0.9138 -119.4343 -59.0183 -179.2138 60.4381 0.9434 -178.9407 -179.2879 0.8281 119.1995 -1.0791 -121.1614 -60.5756 179.1458 59.0635 0.0896 179.973 -179.8754 0.008 -0.1197 179.9397 -179.9655 0.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7485 LenP2D= 25076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.75D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00477 0.00546 0.00630 0.00882 0.01376 0.01485 0.01538 0.01560 0.01595 0.01769 0.01942 0.01972 0.02090 0.02125 0.02140 0.02224 0.02370 0.02429 0.02573 0.03896 0.05090 0.05522 0.05573 0.05629 0.05638 0.05766 0.06839 0.07053 0.07190 0.07246 0.12163 0.15418 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16079 0.16090 0.16142 0.17026 0.18329 0.19508 0.22199 0.22534 0.22937 0.24197 0.24634 0.25016 0.25105 0.27649 0.29059 0.30078 0.30210 0.30803 0.31749 0.32868 0.33694 0.33949 0.34045 0.34083 0.34108 0.34124 0.34127 0.34158 0.34195 0.34210 0.34221 0.34449 0.34589 0.34726 0.34758 0.34841 0.35159 0.36079 0.36365 0.36491 0.36966 0.37875 0.38383 0.50147 0.53231 0.54416 0.55986 0.56961 RFO step: Lambda=-4.12043232D-06. 1 2 3 0.00176967 0.00000231 0.00000000 0.00000189 0.00000030 0.00000030 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.91269 2.93481 2.93496 2.09495 2.86826 2.65932 2.71155 2.67916 2.68190 2.67548 2.69540 2.07976 2.69153 2.85464 2.69324 2.88439 2.66604 2.08110 2.68289 2.05978 2.09059 2.08783 2.08997 2.08783 2.09059 2.09002 2.06743 2.07908 2.09226 2.08554 2.09251 2.09135 2.07589 2.09103 1.95529 1.95467 1.87185 1.93372 1.87162 1.87162 2.24189 1.87023 2.17106 2.05419 2.05007 2.17893 2.22323 1.85149 2.20847 2.28409 1.99527 2.00383 1.87688 2.22996 2.17635 2.19599 2.08802 1.99917 2.29092 1.99944 1.99282 1.89830 2.20221 2.18268 1.94038 1.94022 1.92914 1.88045 1.87927 1.89224 1.94019 1.94023 1.92939 1.88041 1.89217 1.87930 1.92789 2.17024 2.18506 2.29292 1.99506 1.99521 1.94257 1.96730 1.94325 1.87022 1.86509 1.87018 1.92520 1.97584 1.92534 1.88401 1.86530 1.88416 -1.09191 2.04969 1.09328 -2.04830 -3.14108 0.00052 1.11426 -0.98063 -3.08287 -1.08243 3.10586 1.00362 -3.11962 1.06868 -1.03357 0.98220 -1.11252 3.08450 -3.10395 1.08452 -1.00164 -1.06676 3.12171 1.03555 -0.00044 3.14150 3.14129 0.00004 0.00050 -3.14133 -3.14125 0.00010 -0.00037 3.14047 3.14135 -0.00099 -3.14140 0.00043 0.00018 -3.14117 3.14106 -0.00025 -0.00052 3.14135 -0.00031 -3.14044 3.14088 0.00075 0.00031 3.14087 -3.14095 -0.00038 0.00058 -3.14112 -3.14029 0.00120 2.11834 0.01645 -2.08587 -1.02413 -3.12602 1.05485 0.00065 -3.14130 3.14085 -0.00110 2.09385 -0.01925 -2.13264 -1.04644 3.12365 1.01025 -0.00006 -3.14130 3.14125 0.00001 -0.00056 3.14114 -3.14114 0.00056 -0.00014 -0.00025 -0.00027 -0.00009 -0.00027 0.00006 0.00022 -0.00036 0.00014 0.00006 0.00011 -0.00016 -0.00019 0.00004 -0.00005 0.00004 -0.00008 -0.00010 0.00019 -0.00014 -0.00005 0.00000 0.00007 0.00000 -0.00005 0.00006 -0.00006 -0.00001 -0.00006 -0.00002 -0.00006 -0.00006 -0.00005 -0.00007 -0.00010 -0.00005 0.00011 0.00011 -0.00003 -0.00004 0.00035 0.00009 -0.00044 0.00001 -0.00005 0.00004 -0.00019 -0.00006 0.00025 -0.00021 0.00009 0.00011 0.00000 0.00013 -0.00012 -0.00003 0.00036 -0.00033 -0.00002 0.00006 -0.00005 0.00004 0.00030 -0.00034 0.00015 -0.00003 0.00009 -0.00003 -0.00010 -0.00007 -0.00003 0.00015 0.00006 -0.00003 -0.00006 -0.00010 -0.00006 0.00021 -0.00015 0.00005 -0.00001 -0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00004 0.00002 -0.00006 0.00004 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00008 0.00004 0.00003 0.00000 -0.00004 -0.00006 0.00001 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00039 -0.00024 -0.00024 -0.00025 -0.00022 -0.00021 0.00047 0.00029 -0.00023 0.00001 -0.00071 -0.00028 -0.00056 -0.00009 -0.00028 -0.00005 0.00022 -0.00016 0.00024 -0.00010 -0.00026 -0.00012 -0.00010 -0.00012 -0.00025 -0.00011 -0.00025 -0.00011 -0.00018 -0.00018 -0.00017 -0.00016 0.00007 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0.00016 0.00025 0.00007 0.00014 0.00022 -0.00019 -0.00005 -0.00023 -0.00009 -0.00065 -0.00034 -0.00005 -0.00062 -0.00030 -0.00002 0.00010 -0.00005 0.00009 -0.00005 -0.00013 0.00005 -0.00012 0.00006 -0.00037 -0.00079 -0.00089 -0.00017 -0.00079 0.00019 0.00027 -0.00084 0.00044 0.00010 0.00057 -0.00036 -0.00031 0.00014 -0.00006 0.00014 -0.00024 -0.00024 0.00028 -0.00035 -0.00003 0.00007 0.00032 0.00007 -0.00002 0.00028 -0.00005 0.00001 -0.00010 0.00003 -0.00009 -0.00011 -0.00015 -0.00014 -0.00082 -0.00053 0.00128 0.00010 0.00003 0.00005 0.00133 0.00058 -0.00191 -0.00001 -0.00009 0.00010 -0.00062 -0.00054 0.00116 -0.00086 0.00027 0.00058 -0.00011 0.00065 -0.00055 -0.00019 0.00177 -0.00157 -0.00002 0.00015 -0.00013 0.00034 0.00172 -0.00206 0.00096 -0.00035 0.00045 0.00006 -0.00043 -0.00075 -0.00034 0.00102 0.00030 0.00008 -0.00070 -0.00040 -0.00028 0.00115 -0.00087 0.00026 -0.00023 -0.00002 -0.00014 0.00016 -0.00021 -0.00008 0.00037 -0.00008 0.00009 0.00010 0.00022 -0.00045 0.00048 -0.00044 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0.00088 0.00103 0.00126 -0.00050 -0.00021 -0.00071 -0.00043 -0.00407 -0.00331 -0.00269 -0.00387 -0.00311 -0.00248 0.00034 0.00005 0.00028 -0.00001 0.00101 0.00037 0.00046 -0.00018 2.91193 2.93378 2.93383 2.09453 2.86725 2.65930 2.71229 2.67861 2.68212 2.67559 2.69527 2.07911 2.69066 2.85469 2.69289 2.88449 2.66603 2.08070 2.68341 2.05934 2.09030 2.08778 2.09018 2.08778 2.09032 2.09019 2.06713 2.07899 2.09198 2.08539 2.09224 2.09108 2.07581 2.09073 1.95436 1.95417 1.87326 1.93423 1.87140 1.87142 2.24387 1.87026 2.16906 2.05429 2.04974 2.17915 2.22216 1.85154 2.20948 2.28278 1.99596 2.00445 1.87695 2.23033 2.17590 2.19597 2.08917 1.99804 2.29078 2.00014 1.99227 1.89837 2.20481 2.18001 1.94186 1.93994 1.92961 1.88048 1.87856 1.89115 1.93990 1.94178 1.92968 1.88046 1.89117 1.87863 1.92766 2.17199 2.18354 2.29325 1.99522 1.99472 1.94244 1.96751 1.94303 1.87006 1.86559 1.87001 1.92530 1.97584 1.92564 1.88336 1.86622 1.88351 -1.09226 2.04933 1.09251 -2.04909 -3.14151 0.00008 1.11268 -0.98307 -3.08407 -1.08305 3.10439 1.00339 -3.12015 1.06729 -1.03371 0.98404 -1.11159 3.08508 -3.10332 1.08423 -1.00227 -1.06623 3.12132 1.03482 -0.00002 -3.14108 3.14139 0.00033 0.00024 -3.14143 -3.14115 0.00038 -0.00007 3.14034 3.14136 -0.00143 -3.14159 0.00007 0.00001 -3.14151 3.14123 -0.00002 -0.00037 3.14156 -0.00027 -3.14018 3.14069 0.00078 -0.00047 3.14066 -3.14153 -0.00041 -0.00023 -3.14129 -3.14068 0.00144 2.11972 0.01799 -2.08410 -1.02325 -3.12498 1.05611 0.00015 -3.14151 3.14013 -0.00153 2.08978 -0.02256 -2.13533 -1.05031 3.12054 1.00777 0.00028 -3.14125 3.14153 0.00001 0.00045 3.14151 -3.14068 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000104 0.008118 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.099556e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 3 10 11 16 4 5 6 5 8 7 9 17 12 14 13 15 13 18 12 19 20 21 22 23 24 25 27 26 28 29 30 31 32 33 1.5413 1.553 1.5531 1.1086 1.5178 1.4073 1.4349 1.4177 1.4192 1.4158 1.4263 1.1006 1.4243 1.5106 1.4252 1.5264 1.4108 1.1013 1.4197 1.09 1.1063 1.1048 1.106 1.1048 1.1063 1.106 1.094 1.1002 1.1072 1.1036 1.1073 1.1067 1.0985 1.1065 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 3 3 3 10 10 11 4 4 5 1 1 5 2 2 7 2 2 3 2 2 12 4 4 13 3 3 13 4 4 12 1 1 1 20 20 21 1 1 1 23 23 24 6 6 9 7 7 8 6 6 6 28 28 29 7 7 7 31 31 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 16 11 16 16 5 6 6 5 8 8 7 9 9 3 17 17 12 14 14 13 15 15 13 18 18 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 27 27 8 26 26 28 29 30 29 30 30 31 32 33 32 33 33 112.0301 111.9943 107.2491 110.794 107.2361 107.2359 128.4506 107.1565 124.3928 117.6962 117.4601 124.8436 127.3818 106.0823 126.5359 130.8685 114.3205 114.811 107.537 127.7673 124.6957 125.8212 119.6346 114.5442 131.2599 114.5598 114.1804 108.7644 126.1771 125.0585 111.1754 111.1663 110.5316 107.742 107.6745 108.4171 111.1646 111.1671 110.546 107.7394 108.4134 107.6761 110.4597 124.3456 125.1947 131.3744 114.3085 114.3171 111.301 112.7181 111.3401 107.1559 106.8621 107.1535 110.3057 113.2071 110.3141 107.946 106.8737 107.9545 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 11 11 16 16 3 3 3 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 5 5 6 6 4 4 6 6 4 4 5 5 1 1 8 8 1 1 5 5 2 2 9 9 2 2 7 7 2 2 14 14 2 2 2 12 12 12 4 4 15 15 4 4 4 13 13 13 3 3 18 18 4 4 19 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 13 12 12 12 5 8 5 8 5 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 9 7 9 3 17 3 17 12 14 12 14 2 17 2 17 13 18 13 18 13 15 13 15 12 19 12 19 9 27 9 27 28 29 30 28 29 30 8 26 8 26 31 32 33 31 32 33 7 26 7 26 6 27 6 -62.562 117.4386 62.6404 -117.3589 -179.9709 0.0298 63.8425 -56.1861 -176.6356 -62.0185 177.9529 57.5034 -178.7408 61.2306 -59.2189 56.2757 -63.7428 176.7291 -177.8433 62.1382 -57.3899 -61.1208 178.8606 59.3325 -0.025 -180.0056 179.9828 0.0022 0.0286 -179.9852 -179.9804 0.0058 -0.0211 179.9358 179.9863 -0.0568 -179.989 0.0249 0.0103 -179.9758 179.9693 -0.0146 -0.03 179.9861 -0.0175 -179.9338 179.9593 0.0429 0.0178 179.9588 -179.963 -0.0219 0.0332 -179.9728 -179.9254 0.0686 121.3719 0.9425 -119.5117 -58.6781 -179.1075 60.4384 0.0371 -179.9831 179.9572 -0.0631 119.9687 -1.1028 -122.1914 -59.9567 178.9718 57.8831 -0.0034 -179.9832 179.9805 0.0007 -0.0322 179.9739 -179.974 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 180.16049999999996 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.856720 0.000000 1.510286 2.505243 0.000000 4.721462 1.474822 3.219191 0.000000 2.467663 1.443217 1.342906 2.644172 0.000000 4.931563 1.355865 3.734324 2.260109 2.473605 0.000000 4.710185 2.536294 3.244930 1.349258 3.228155 3.572264 0.000000 2.478353 3.096862 1.448550 3.129607 2.494436 4.451029 2.548876 0.000000 6.062516 2.360517 4.588976 1.457758 3.777402 2.278842 2.490723 4.586577 0.000000 1.521564 4.362499 2.481742 5.384206 3.009149 5.233974 5.536735 3.526301 6.612676 0.000000 1.522277 4.375419 2.489911 5.384698 3.022620 5.252008 5.530701 3.532003 6.613596 2.513616 0.000000 6.145382 2.299178 4.798827 2.254597 3.691539 1.451582 3.549927 5.178899 1.337210 6.525461 6.535393 0.000000 3.785592 3.101820 2.533105 2.497605 3.121945 4.391360 1.457942 1.338935 3.856356 4.745282 4.744473 4.741156 0.000000 5.373108 2.596943 4.498347 3.738715 3.156355 1.491127 5.022941 5.515465 3.663737 5.423403 5.451385 2.529452 5.695426 0.000000 6.113371 3.929174 4.697445 2.523237 4.742344 4.751954 1.516444 3.767673 3.019522 6.958274 6.944299 4.319921 2.452523 6.241887 0.000000 1.097425 4.665572 2.165152 5.297305 3.378233 5.846399 5.012974 2.510438 6.712729 2.119770 2.120131 6.962473 3.836229 6.409692 6.277583 0.000000 2.613638 2.136237 2.080706 3.544108 1.086608 2.658240 4.282393 3.443246 4.464687 2.818474 2.830691 4.067946 4.195522 2.778709 5.788360 3.680934 0.000000 2.549385 4.169313 2.150430 4.191080 3.408361 5.518442 3.453879 1.090367 5.642457 3.623632 3.635967 6.268687 2.045674 6.518464 4.456772 2.099897 4.230711 0.000000 6.997656 3.409412 5.499012 2.280734 4.798216 3.318532 2.901036 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0.17753 0.22097 1.17416 0.81424 0.72405 0.73032 0.91593 0.90649 0.92624 0.20902 0.20929 0.22125 0.52405 0.25837 0.52309 0.25176 0.52233 0.26971 0.52210 0.23147 0.51594 0.27079 0.51448 0.25443 0.51573 0.26893 0.51447 0.25468 0.51593 0.27069 0.51563 0.26895 0.52152 0.27525 0.52283 0.22713 0.51304 0.25510 0.51822 0.26070 0.51303 0.25494 0.51147 0.25119 0.51765 0.24075 0.51156 0.25113 -0.7447 -0.8623 -0.0008 1.1393 -83.0628 -81.1528 -95.2232 -0.6996 -0.0405 -0.0836 3.4168 5.3268 -8.7436 -0.6996 -0.0405 -0.0836 26.9981 -17.0790 0.1285 16.8041 -8.7271 -0.0825 4.8890 -3.2286 0.2301 0.1886 -2773.2407 -1620.6433 -286.2411 56.8710 -0.8021 49.7718 -1.0476 0.0672 -0.0561 -728.0092 -561.5780 -333.6172 -0.2876 -0.1092 11.2159 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 0 180.16049999999996 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902850 0.000000 1.541330 2.569298 0.000000 4.802375 1.517820 3.280832 0.000000 2.533184 1.407251 1.417749 2.634497 0.000000 5.021562 1.434892 3.870928 2.376465 2.514055 0.000000 4.799906 2.630136 3.288763 1.415803 3.252553 3.751526 0.000000 2.531254 3.150998 1.419202 3.187573 2.514616 4.582649 2.584494 0.000000 6.099022 2.353230 4.617500 1.426346 3.726511 2.336212 2.538385 4.613800 0.000000 1.553034 4.440001 2.565807 5.493899 3.118803 5.341049 5.657692 3.612226 6.676102 0.000000 1.553114 4.439762 2.565333 5.492843 3.118853 5.341362 5.656141 3.611182 6.675280 2.556690 0.000000 6.191751 2.306330 4.870754 2.313632 3.662946 1.424294 3.686476 5.258325 1.419726 6.589844 6.589863 0.000000 3.906658 3.171817 2.577858 2.529340 3.161290 4.539756 1.425199 1.410810 3.860285 4.893576 4.892157 4.827252 0.000000 5.355008 2.644982 4.565449 3.857039 3.155150 1.510609 5.189441 5.580268 3.787718 5.418810 5.419403 2.599991 5.809659 0.000000 6.246989 3.996954 4.770011 2.543887 4.768401 4.883452 1.526355 3.865094 3.025076 7.110247 7.108906 4.414561 2.483589 6.384553 0.000000 1.108598 4.705933 2.148964 5.363146 3.427928 5.941671 5.072079 2.532452 6.739234 2.158984 2.159051 7.011838 3.931444 6.402596 6.397544 0.000000 2.621599 2.113593 2.128555 3.559118 1.100560 2.677161 4.329565 3.452549 4.440785 2.870995 2.872108 4.040784 4.244269 2.738230 5.832788 3.689858 0.000000 2.613452 4.234059 2.127478 4.258630 3.450769 5.659090 3.487690 1.101269 5.681108 3.719212 3.718163 6.359424 2.115653 6.584588 4.566554 2.133674 4.255895 0.000000 7.045704 3.415933 5.529442 2.248994 4.757602 3.380600 2.923997 5.322099 1.089991 7.659857 7.658989 2.231926 4.344335 4.776377 2.829662 7.603787 5.518352 6.334175 0.000000 2.208402 4.106426 2.865488 5.357632 2.882271 4.746402 5.794532 4.125274 6.378475 1.106292 2.834951 6.070529 5.281412 4.584161 7.285254 3.094007 2.305755 4.475482 7.413376 0.000000 2.207185 4.581710 2.804634 5.443377 3.425941 5.542497 5.485284 3.549128 6.629046 1.104832 3.525095 6.666588 4.703187 5.781051 6.846007 2.516543 3.408768 3.612024 7.544631 1.785906 0.000000 2.199971 5.498709 3.523402 6.573128 4.144986 6.354120 6.692435 4.489480 7.763179 1.105962 2.788643 7.641987 5.833887 6.298139 8.132063 2.494311 3.786101 4.396277 8.752674 1.786050 1.793289 0.000000 2.207235 4.582892 2.804668 5.442976 3.427416 5.544771 5.483614 3.547731 6.629220 3.525037 1.104834 6.668380 4.701313 5.783781 6.844616 2.515860 3.411822 3.609999 7.544665 3.856438 4.382790 3.800833 0.000000 2.208371 4.104680 2.863969 5.354863 2.881056 4.745435 5.791316 4.123116 6.375927 2.835824 1.106295 6.069061 5.278580 4.583976 7.282195 3.094012 2.306354 4.473645 7.410735 2.665767 3.856644 3.166936 1.785881 0.000000 2.200247 5.498147 3.523258 6.572238 4.144635 6.353670 6.691522 4.489359 7.762282 2.788000 1.105993 7.641461 5.833394 6.297517 8.131427 2.495362 3.786051 4.396482 8.751839 3.164293 3.800959 2.562514 1.793274 1.786096 0.000000 4.621373 4.258053 3.481580 3.457109 4.233311 5.600463 2.128985 2.116402 4.667269 5.631312 5.629689 5.769689 1.100202 6.900833 2.541585 4.403735 5.300866 2.314950 4.959780 6.153537 5.354517 6.488246 5.351961 6.150581 6.487791 0.000000 7.199148 3.358546 5.927604 3.366562 4.666648 2.232438 4.695095 6.352205 2.236731 7.520379 7.520734 1.094035 5.893729 2.921099 5.245195 8.057525 4.907781 7.453352 2.676386 6.911515 7.609360 8.551813 7.611781 6.910492 8.551459 6.805634 0.000000 6.066543 3.370768 5.309614 4.451371 3.925690 2.173228 5.800028 6.302585 4.203389 5.891427 6.262703 2.932093 6.485585 1.107178 6.911927 7.113420 3.493749 7.304820 5.102709 4.979713 6.129670 6.756283 6.732856 5.430828 7.081918 7.561430 2.992931 0.000000 4.617625 2.818089 4.105588 4.256901 2.793943 2.188060 5.447066 5.308520 4.515514 4.572514 4.582304 3.512926 5.803296 1.103620 6.791436 5.708301 2.040586 6.216225 5.568512 3.673064 5.060993 5.364571 5.077815 3.685156 5.371635 6.902313 3.982426 1.778955 0.000000 6.043667 3.361589 5.290456 4.447493 3.908342 2.173816 5.793395 6.286111 4.208705 6.242358 5.863984 2.943656 6.473763 1.107308 6.909491 7.090830 3.473399 7.286754 5.111039 5.411959 6.714497 7.061235 6.103672 4.950206 6.727059 7.549871 3.014103 1.778543 1.779030 0.000000 6.560983 4.642358 5.154790 3.268384 5.299210 5.574252 2.174152 4.129748 3.778083 7.294395 7.601593 5.138889 2.769981 7.053527 1.106694 6.605533 6.369767 4.684382 3.543224 7.547903 6.870089 8.296807 7.419885 7.855983 8.569405 2.559130 5.953862 7.479640 7.417809 7.687256 0.000000 6.995638 4.185030 5.471143 2.668550 5.207911 4.767822 2.204071 4.752984 2.582210 7.790443 7.783089 3.996260 3.438940 6.272865 1.098511 7.266219 6.201806 5.552692 2.032557 7.832130 7.549544 8.849330 7.537720 7.822756 8.843211 3.628166 4.656340 6.718712 6.844959 6.715772 1.783443 0.000000 6.553024 4.653536 5.149556 3.281303 5.303081 5.592225 2.174130 4.116868 3.800665 7.593771 7.290617 5.162345 2.754941 7.071180 1.106523 6.592262 6.375395 4.665313 3.569290 7.854279 7.408534 8.559471 6.867553 7.547142 8.291766 2.531577 5.980388 7.705222 7.435392 7.496423 1.777657 1.783402 0.000000 0.7859547 0.4704962 0.3160196 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7459 LenP2D= 24915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.93D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -581.190184889162 -581.315825312150 -0.125640422987 -581.470856739411 -0.155031427261 -581.421945170934 0.048911568477 -581.525972183078 -0.104027012144 -581.528104589062 -0.002132405984 -581.528607073179 -0.000502484118 -581.528720219430 -0.000113146251 -581.528723666452 -0.000003447022 -581.528968646066 -0.000244979615 -581.528968851106 -0.000000205040 -581.528968891315 -0.000000040209 -581.528968962129 -0.000000070814 -581.528968986458 -0.000000024329 -581.528968988894 -0.000000002436 -581.528968988942 -0.000000000049 -581.528968988957 -0.000000000015 -581.528968988983 -0.000000000026 -581.528968989 18 5.795187867000e+02 -3.245002018601e+03 1.136149241898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92984018e-01 -3.39236130e-01 -2.95823579e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000815312 0.008720882 0.000240926 -0.035038910 -0.014214759 -0.000092871 -0.024867732 -0.051621628 -0.000183903 0.021580915 0.009090814 -0.000246569 0.044793350 0.022165936 -0.000426043 0.032435057 0.048806599 0.000000368 -0.016271302 -0.047970770 0.000199753 -0.033572413 0.025665576 0.000198566 -0.002307659 -0.049489102 -0.000279320 -0.011228879 0.002329627 0.009692865 -0.009942782 0.001697501 -0.009268306 -0.011918409 0.045154530 0.000231868 0.046318057 -0.015000491 0.000063020 -0.008538391 0.000340084 0.000097978 0.006382842 0.005657856 -0.000279818 0.001885839 -0.007375100 0.000063106 -0.002649720 0.007572471 0.000153230 -0.007132792 -0.001761656 -0.000104903 0.005688377 -0.008616403 -0.000030323 0.004162214 0.005461644 -0.000763314 0.002621145 -0.002145339 0.005009451 -0.007648038 0.001545546 0.001022140 0.002520633 -0.002262650 -0.005038636 0.004106987 0.005560346 0.000560307 -0.007548868 0.001439476 -0.000944937 0.002399349 -0.005808942 -0.000137232 0.006211892 0.008535138 0.000052877 0.002993905 0.005296270 0.004689258 -0.007863839 0.001904981 0.000060085 0.002738905 0.005427799 -0.004874642 -0.001997277 -0.005274450 0.004020969 0.004874055 0.004453327 -0.000009509 -0.002371199 -0.005285113 -0.003676444 0.051621628 0.015646342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.555234873562 -581.555263145139 -0.000028271577 -581.555256818695 0.000006326444 -581.555265047685 -0.000008228990 -581.555265723185 -0.000000675500 -581.555265796503 -0.000000073318 -581.555265803438 -0.000000006935 -581.555265805313 -0.000000001875 -581.555265805376 -0.000000000063 -581.555265805389 -0.000000000014 -581.555265805 10 5.783674730765e+02 -3.213056669716e+03 1.120811766439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 V V V -9.926533 -9.910312 -9.909915 -9.909322 -9.907679 -9.904867 -9.904438 -9.901823 -9.891692 -9.891345 -9.889399 -9.885926 -9.882905 -9.882886 -9.881190 -0.788430 -0.753343 -0.733454 -0.692394 -0.666582 -0.662826 -0.620839 -0.612630 -0.597909 -0.567883 -0.545967 -0.512153 -0.479955 -0.464278 -0.452403 -0.422585 -0.400802 -0.395764 -0.381441 -0.376032 -0.364740 -0.361982 -0.361917 -0.357540 -0.344838 -0.339309 -0.337699 -0.324086 -0.316862 -0.311709 -0.307346 -0.299290 -0.288506 -0.281801 -0.276798 -0.273173 -0.246152 -0.199785 -0.158995 -0.086760 -0.057413 0.040487 0.068321 0.074520 0.095631 0.098339 0.099007 0.100037 0.111125 0.119806 0.123671 0.130045 0.139127 0.148056 0.150270 0.157243 0.160859 0.164862 0.172227 0.177582 0.187061 0.187461 0.189962 0.194416 0.203176 0.207439 0.220054 0.220188 0.229981 0.240376 0.243792 0.248465 0.255817 0.256603 0.267295 0.284952 0.288993 0.295487 0.297201 0.304405 0.312772 0.321100 0.330851 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.17433 0.81406 0.72033 0.62900 0.85715 0.90533 0.85152 0.11431 0.15525 0.04449 1.17438 0.81370 0.75038 0.48059 0.91825 0.89592 0.77673 -0.08224 -0.17378 0.22470 1.17439 0.81392 0.75158 0.40840 0.89912 0.90880 0.77338 -0.18926 -0.37135 0.20636 1.17438 0.81375 0.75297 0.47622 0.90362 0.90620 0.78106 -0.14590 -0.13872 0.22674 1.17439 0.81374 0.75372 0.59266 0.93831 0.94119 0.72690 0.15968 0.23742 0.23992 1.17435 0.81396 0.74748 0.40299 0.90080 0.89147 0.79709 -0.05323 -0.09403 0.24287 1.17447 0.81380 0.76080 0.44584 0.91311 0.92087 0.71550 -0.06116 -0.16390 0.20311 1.17444 0.81392 0.75638 0.55354 0.93301 0.92421 0.73589 0.21693 0.09408 0.24855 1.17433 0.81408 0.74418 0.55568 0.92172 0.90755 0.79712 0.16065 0.14530 0.27452 1.17428 0.81431 0.72660 0.69050 0.91361 0.90208 0.88165 0.21284 0.20937 0.16851 1.17428 0.81431 0.72659 0.69053 0.91359 0.90244 0.88127 0.21276 0.21018 0.16784 1.17444 0.81404 0.75475 0.56152 0.92651 0.92148 0.74701 0.11814 0.11854 0.25486 1.17436 0.81400 0.74816 0.53545 0.91032 0.92599 0.78190 0.00829 0.16740 0.26886 1.17418 0.81432 0.72111 0.72287 0.92358 0.88607 0.92366 0.24044 0.17671 0.22712 1.17418 0.81426 0.72232 0.73950 0.90669 0.90465 0.92194 0.20180 0.20995 0.22355 0.51911 0.27469 0.51782 0.27646 0.51716 0.28105 0.51690 0.24763 0.51154 0.27882 0.51076 0.26066 0.51096 0.27615 0.51077 0.26067 0.51154 0.27867 0.51095 0.27620 0.51699 0.28397 0.51600 0.24332 0.50807 0.26053 0.51367 0.26516 0.50800 0.26029 0.50715 0.25740 0.51454 0.24845 0.50738 0.25780 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265779 0.221369 0.624654 0.249666 -0.577914 0.176241 0.277548 -0.450943 -0.495129 -0.693747 -0.693775 -0.391288 -0.334733 -0.810053 -0.818853 0.206198 0.205717 0.201782 0.235463 0.209637 0.228575 0.212887 0.228566 0.209792 0.212846 0.199041 0.240685 0.231395 0.221175 0.231705 0.235454 0.237001 0.234815 0.00000 -3.78957290e-01 -2.55086897e-01 2.06077157e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9632 -0.6484 0.0052 1.1611 -83.1445 -80.7533 -96.1035 -1.1747 0.0077 -0.0506 3.5226 5.9138 -9.4364 -1.1747 0.0077 -0.0506 21.5135 -13.5711 0.5721 17.4952 -7.3967 0.2101 2.6695 -2.0720 0.1722 -0.0574 -2826.5021 -1682.1962 -293.1492 67.8497 0.2840 72.5935 1.7044 0.6437 1.5548 -752.9002 -574.9698 -351.0712 0.4794 0.2736 17.8032 0 -581.5552658 6.978E-9 1.919E-4 2.6189639,4.3967512,-7.0157151,-0.8733834,0.0057588,-0.0375839 C01 [X(C15H18)] -0.3789573 -0.2550869 0.0020608 @ -0.000131937 -0.000163917 -0.000049636 0.000223325 -0.001022983 -0.000030176 0.000243175 0.000538426 0.000020810 -0.000131297 0.000278119 -0.000004636 -0.000476505 0.000349738 0.000010428 0.000008584 0.000066569 0.000046019 0.000019170 0.000211449 0.000001217 -0.000069202 -0.000228714 0.000009519 -0.000034354 -0.000476662 0.000037846 0.000386307 -0.000068648 -0.000358101 0.000357913 -0.000067599 0.000374567 -0.000120380 0.000556525 -0.000033748 0.000025630 -0.000012779 -0.000030870 0.000107836 0.000148909 0.000000521 -0.000228584 -0.000307045 -0.000004788 -0.000063848 0.000137665 0.000001104 0.000081261 -0.000139272 -0.000011032 0.000106572 0.000026522 0.000002353 0.000033796 0.000334887 0.000005802 -0.000096427 -0.000008455 0.000068676 -0.000062800 -0.000018784 0.000002693 -0.000070011 0.000037606 0.000085430 -0.000054819 -0.000017628 -0.000000334 -0.000098733 -0.000004196 -0.000068629 -0.000058054 0.000026273 -0.000073808 -0.000016464 0.000012325 -0.000003067 0.000073577 -0.000175404 -0.000001220 -0.000026319 -0.000055198 -0.000030446 0.000028562 0.000022086 0.000008916 -0.000037823 -0.000062999 0.000017417 0.000057310 0.000087048 -0.000004015 -0.000025201 -0.000071694 -0.000014301 0.000049742 0.000067832 0.000025489 180.16049999999996 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000003515 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2074.inp" -scrdir="/scratch/" chk=000003515-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 000003515 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001027 0.000205 0.033232 0.009137 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.395951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.3221569961 186 432 186 54 54 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 33 33 33 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 0 180.16049999999996 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902850 0.000000 1.541330 2.569298 0.000000 4.802375 1.517820 3.280832 0.000000 2.533184 1.407252 1.417749 2.634498 0.000000 5.021562 1.434892 3.870929 2.376465 2.514056 0.000000 4.799905 2.630136 3.288763 1.415804 3.252554 3.751527 0.000000 2.531253 3.150998 1.419202 3.187573 2.514616 4.582649 2.584493 0.000000 6.099021 2.353230 4.617500 1.426346 3.726511 2.336212 2.538386 4.613800 0.000000 1.553034 4.440001 2.565806 5.493898 3.118803 5.341049 5.657692 3.612226 6.676102 0.000000 1.553114 4.439763 2.565332 5.492842 3.118853 5.341362 5.656141 3.611182 6.675280 2.556691 0.000000 6.191751 2.306330 4.870754 2.313632 3.662946 1.424294 3.686476 5.258324 1.419726 6.589844 6.589863 0.000000 3.906658 3.171817 2.577859 2.529340 3.161291 4.539757 1.425199 1.410809 3.860285 4.893576 4.892157 4.827252 0.000000 5.355008 2.644982 4.565449 3.857039 3.155150 1.510609 5.189442 5.580268 3.787718 5.418810 5.419403 2.599992 5.809659 0.000000 6.246989 3.996954 4.770011 2.543887 4.768402 4.883452 1.526355 3.865094 3.025076 7.110247 7.108907 4.414561 2.483590 6.384553 0.000000 1.108598 4.705933 2.148964 5.363146 3.427927 5.941671 5.072078 2.532452 6.739234 2.158984 2.159051 7.011837 3.931443 6.402596 6.397544 0.000000 2.621598 2.113593 2.128554 3.559117 1.100559 2.677161 4.329564 3.452548 4.440785 2.870994 2.872108 4.040784 4.244269 2.738231 5.832788 3.689858 0.000000 2.613452 4.234060 2.127478 4.258630 3.450769 5.659091 3.487689 1.101270 5.681108 3.719212 3.718164 6.359424 2.115653 6.584589 4.566554 2.133674 4.255895 0.000000 7.045704 3.415933 5.529442 2.248994 4.757602 3.380599 2.923998 5.322099 1.089991 7.659857 7.658989 2.231926 4.344336 4.776377 2.829662 7.603787 5.518352 6.334175 0.000000 2.208402 4.106426 2.865488 5.357632 2.882270 4.746402 5.794532 4.125274 6.378475 1.106292 2.834952 6.070529 5.281412 4.584161 7.285254 3.094007 2.305755 4.475483 7.413375 0.000000 2.207185 4.581710 2.804634 5.443376 3.425940 5.542497 5.485284 3.549128 6.629046 1.104832 3.525096 6.666588 4.703186 5.781051 6.846007 2.516543 3.408768 3.612024 7.544631 1.785906 0.000000 2.199971 5.498710 3.523402 6.573128 4.144986 6.354120 6.692435 4.489480 7.763180 1.105963 2.788644 7.641987 5.833887 6.298139 8.132063 2.494311 3.786101 4.396277 8.752674 1.786050 1.793289 0.000000 2.207235 4.582892 2.804667 5.442976 3.427416 5.544772 5.483614 3.547732 6.629220 3.525037 1.104833 6.668380 4.701313 5.783781 6.844616 2.515860 3.411822 3.610000 7.544665 3.856438 4.382790 3.800832 0.000000 2.208371 4.104680 2.863968 5.354862 2.881055 4.745435 5.791316 4.123116 6.375927 2.835825 1.106295 6.069061 5.278580 4.583976 7.282195 3.094012 2.306355 4.473646 7.410734 2.665768 3.856644 3.166936 1.785880 0.000000 2.200247 5.498148 3.523258 6.572238 4.144635 6.353671 6.691522 4.489359 7.762282 2.788001 1.105993 7.641462 5.833394 6.297517 8.131427 2.495362 3.786051 4.396482 8.751839 3.164293 3.800959 2.562513 1.793273 1.786097 0.000000 4.621373 4.258053 3.481580 3.457109 4.233311 5.600463 2.128984 2.116402 4.667269 5.631312 5.629689 5.769689 1.100202 6.900833 2.541585 4.403735 5.300866 2.314950 4.959780 6.153537 5.354517 6.488247 5.351961 6.150582 6.487791 0.000000 7.199148 3.358546 5.927604 3.366562 4.666648 2.232437 4.695096 6.352205 2.236731 7.520378 7.520734 1.094035 5.893729 2.921099 5.245195 8.057525 4.907781 7.453353 2.676385 6.911515 7.609359 8.551813 7.611781 6.910492 8.551459 6.805635 0.000000 6.066542 3.370767 5.309613 4.451370 3.925689 2.173228 5.800028 6.302584 4.203389 5.891427 6.262703 2.932094 6.485585 1.107178 6.911927 7.113419 3.493749 7.304820 5.102709 4.979713 6.129670 6.756282 6.732856 5.430828 7.081917 7.561430 2.992931 0.000000 4.617625 2.818090 4.105588 4.256901 2.793942 2.188060 5.447067 5.308520 4.515514 4.572514 4.582304 3.512926 5.803296 1.103620 6.791436 5.708301 2.040586 6.216226 5.568512 3.673064 5.060993 5.364571 5.077814 3.685155 5.371635 6.902313 3.982426 1.778954 0.000000 6.043667 3.361589 5.290456 4.447493 3.908342 2.173816 5.793396 6.286111 4.208704 6.242358 5.863984 2.943656 6.473763 1.107307 6.909490 7.090829 3.473400 7.286755 5.111038 5.411959 6.714497 7.061234 6.103672 4.950205 6.727059 7.549871 3.014102 1.778542 1.779030 0.000000 6.560983 4.642357 5.154791 3.268384 5.299210 5.574252 2.174152 4.129748 3.778083 7.294395 7.601593 5.138889 2.769981 7.053527 1.106694 6.605533 6.369767 4.684382 3.543225 7.547903 6.870089 8.296807 7.419885 7.855983 8.569405 2.559129 5.953862 7.479640 7.417809 7.687256 0.000000 6.995638 4.185030 5.471144 2.668550 5.207912 4.767822 2.204071 4.752983 2.582210 7.790443 7.783089 3.996260 3.438940 6.272866 1.098511 7.266219 6.201806 5.552692 2.032558 7.832130 7.549544 8.849331 7.537720 7.822756 8.843211 3.628166 4.656341 6.718712 6.844960 6.715772 1.783443 0.000000 6.553023 4.653535 5.149556 3.281303 5.303081 5.592224 2.174130 4.116868 3.800665 7.593771 7.290617 5.162344 2.754941 7.071180 1.106523 6.592262 6.375394 4.665313 3.569290 7.854279 7.408534 8.559471 6.867553 7.547142 8.291766 2.531577 5.980388 7.705221 7.435392 7.496422 1.777657 1.783401 0.000000 C15H18 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 0 180.16049999999996 AuxInfo=1/0/N:10,11,15,14,13,12,8,9,5,1,7,6,3,4,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33CC3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2s3;s2;s4;s3;s4;s1;s1;s6s9;s7s8;s6;s7;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;s13;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7859547 0.4704962 0.3160196 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= 8001 NPrTT= 40272 LenC2= 7459 LenP2D= 24915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.93D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -581.250866233704 -581.363034805814 -0.112168572110 -581.467463698101 -0.104428892287 -580.040661628947 1.426802069155 -581.360033908055 -1.319372279109 -581.551953857436 -0.191919949380 -581.554565270480 -0.002611413044 -581.555223166770 -0.000657896290 -581.555244686645 -0.000021519876 -581.555246741041 -0.000002054396 -581.555273466093 -0.000026725052 -581.555273417181 0.000000048912 -581.555273441995 -0.000000024814 -581.555273867674 -0.000000425679 -581.555273887875 -0.000000020201 -581.555273889032 -0.000000001157 -581.555273889143 -0.000000000111 -581.555273889172 -0.000000000028 -581.555273889163 0.000000000009 -581.555273889 19 5.783673009505e+02 -3.213056201457e+03 1.120811469621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511278. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.13D-15 1.00D-09 XBig12= 8.18D+02 1.79D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.13D-15 1.00D-09 XBig12= 2.46D+02 2.10D+00. 99 vectors produced by pass 2 Test12= 7.13D-15 1.00D-09 XBig12= 8.91D-01 1.24D-01. 99 vectors produced by pass 3 Test12= 7.13D-15 1.00D-09 XBig12= 1.71D-04 1.48D-03. 55 vectors produced by pass 4 Test12= 7.13D-15 1.00D-09 XBig12= 2.19D-08 1.48D-05. 8 vectors produced by pass 5 Test12= 7.13D-15 1.00D-09 XBig12= 3.41D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.00D-09 XBig12= 2.44D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.266 -18.399 213.501 0.026 0.045 92.858 509.599 -124.126 523.249 -0.016 0.124 143.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2007.500S 2017-04-12T12:38:25.000+02:00 -9.92654 -9.91033 -9.90992 -9.90932 -9.90768 -9.90488 -9.90444 -9.90185 -9.89170 -9.89135 -9.88940 -9.88593 -9.88290 -9.88288 -9.88119 -0.78844 -0.75334 -0.73346 -0.69240 -0.66658 -0.66283 -0.62084 -0.61263 -0.59791 -0.56789 -0.54597 -0.51216 -0.47996 -0.46428 -0.45241 -0.42259 -0.40080 -0.39577 -0.38144 -0.37604 -0.36474 -0.36199 -0.36192 -0.35754 -0.34484 -0.33931 -0.33770 -0.32409 -0.31687 -0.31171 -0.30735 -0.29929 -0.28851 -0.28180 -0.27680 -0.27318 -0.24615 -0.19979 -0.15899 -0.08676 -0.05741 0.04049 0.06832 0.07450 0.09559 0.09834 0.09901 0.10003 0.11113 0.11980 0.12367 0.13005 0.13913 0.14806 0.15027 0.15724 0.16085 0.16486 0.17222 0.17758 0.18704 0.18744 0.18997 0.19442 0.20318 0.20743 0.22004 0.22019 0.22998 0.24035 0.24379 0.24847 0.25582 0.25661 0.26729 0.28490 0.28899 0.29543 0.29718 0.30441 0.31276 0.32110 0.33081 0.33514 0.33967 0.34603 0.35070 0.36065 0.37433 0.37817 0.38121 0.38594 0.39508 0.40790 0.41019 0.41892 0.42577 0.43405 0.43725 0.44777 0.45305 0.46727 0.47728 0.48169 0.49721 0.50582 0.53440 0.53883 0.55480 0.55644 0.59169 0.59649 0.60809 0.62106 0.64977 0.67014 0.69372 0.72046 0.74825 0.76252 0.81488 0.84861 0.85566 0.89282 0.91388 0.93095 0.93939 0.95154 0.95284 0.97653 0.98759 1.00809 1.01832 1.06687 1.07456 1.07550 1.08150 1.09465 1.10329 1.11771 1.11927 1.12754 1.14113 1.14826 1.17436 1.18884 1.22843 1.24308 1.25650 1.29529 1.30203 1.33296 1.34154 1.40705 1.43260 1.50119 22.30842 22.51447 22.55406 22.58145 22.59141 22.61975 22.62722 22.63373 22.65401 22.68046 22.70169 22.73106 22.78148 22.78837 22.82586 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265466 0.220838 0.625227 0.250207 -0.578104 0.176234 0.277365 -0.451285 -0.495184 -0.693822 -0.693858 -0.391244 -0.334733 -0.810046 -0.818804 0.206122 0.205731 0.201837 0.235474 0.209629 0.228565 0.212877 0.228558 0.209786 0.212837 0.199055 0.240682 0.231396 0.221176 0.231708 0.235444 0.236994 0.234805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C C C C C C C -0.059344 0.220838 0.625227 0.250207 -0.372374 0.176234 0.277365 -0.249448 -0.259709 -0.042752 -0.042677 -0.150562 -0.135678 -0.125767 -0.111561 0.00000 3.50566840e-01 -2.92964355e-01 -1.26617709e-03 2.29265833e+02 -1.83993092e+01 2.13501463e+02 2.60195036e-02 4.50317481e-02 9.28579210e+01 -110.1732 -94.5575 -16.2319 0.0001 0.0004 0.0004 7.5956 13.2146 30.9063 1 2 3 4 5 6 7 8 9 10 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