Gaussian 09 GINC-KIMIK2073 CBGUSER 000227851 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14470.inp" -scrdir="/scratch/" chk=000227851.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227851 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 9 6 4 5 6 12 7 13 14 8 15 16 17 18 19 20 21 22 10 23 24 11 25 26 27 28 29 1.3768 1.4665 1.2086 1.5404 1.5404 1.5183 1.1212 1.525 1.1082 1.1103 1.525 1.1103 1.1082 1.0974 1.0964 1.0963 1.0974 1.0964 1.0963 1.5257 1.1025 1.1025 1.5239 1.1091 1.1091 1.0967 1.0969 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 3 3 3 7 7 13 3 3 3 8 8 15 1 1 2 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 10 10 23 9 9 9 11 11 25 10 10 10 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 2 3 3 17 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 117.2591 111.5156 108.8773 109.3065 108.8787 109.3039 108.9174 112.1534 109.1623 109.7298 109.73 109.9673 105.9025 112.1557 109.731 109.158 109.9693 109.7272 105.9039 121.3405 108.6472 130.0123 111.7903 111.0792 111.8988 107.157 107.2099 107.4491 111.7934 111.0799 111.8969 107.157 107.2054 107.4517 103.5772 107.9419 107.9433 113.6441 113.6446 109.6261 110.8794 109.6236 109.6291 110.6421 110.6413 105.2754 111.8451 110.9562 111.8454 107.2289 107.4862 107.2286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 3 10 23 24 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 0.0015 -179.9968 -179.9881 59.2233 -59.1982 -171.7159 -49.8887 65.756 68.1272 -170.0457 -54.401 -50.7438 71.0834 -173.2719 171.7388 -65.7281 49.9167 -68.1051 54.4281 170.0729 50.7652 173.2983 -71.0569 -119.2036 60.7983 119.0226 -60.9755 -0.0893 179.9125 -60.9952 179.3636 59.2778 177.5026 57.8614 -62.2244 61.3982 -58.2431 -178.3289 60.9317 -179.4246 -59.3363 -61.4663 58.1775 178.2657 -177.5721 -57.9283 62.1599 -179.895 -57.4441 57.6513 -63.0434 59.4075 174.5029 63.2514 -174.2977 -59.2022 60.3491 -179.9654 -60.2799 -61.5078 58.1777 177.8632 -177.7875 -58.102 61.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4975 LenP2D= 16746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.27D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00242 0.00357 0.00425 0.00436 0.00449 0.00525 0.00811 0.01996 0.03405 0.03410 0.03713 0.03888 0.04062 0.04445 0.04679 0.04808 0.04893 0.05305 0.05504 0.05520 0.05523 0.05570 0.05572 0.05587 0.05651 0.05818 0.08111 0.08440 0.08502 0.11045 0.12054 0.12324 0.12330 0.13526 0.15356 0.15942 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16144 0.16825 0.17307 0.21015 0.21940 0.21971 0.22298 0.23028 0.24751 0.26469 0.28323 0.28512 0.29271 0.29892 0.30180 0.30274 0.31205 0.31853 0.32565 0.32573 0.32692 0.32744 0.32783 0.32791 0.33409 0.33435 0.33974 0.33998 0.34037 0.34052 0.34072 0.34084 0.34085 0.34092 0.35093 0.36307 0.44491 0.82560 RFO step: Lambda=-4.00760623D-07. 1 2 0.00085334 0.00000044 0.00000033 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.64340 2.82506 2.37130 2.93990 2.94016 2.88055 2.09118 2.91675 2.09355 2.09233 2.91679 2.09236 2.09353 2.08916 2.08833 2.08997 2.08911 2.08832 2.08995 2.88945 2.09039 2.09041 2.92032 2.09013 2.09015 2.09009 2.08674 2.09010 2.02714 1.93928 1.91269 1.90879 1.91237 1.90844 1.88133 1.98625 1.88096 1.89208 1.91351 1.91843 1.86864 1.98631 1.89217 1.88080 1.91851 1.91349 1.86858 2.14023 1.95151 2.19144 1.94268 1.93459 1.94118 1.87729 1.88114 1.88432 1.94264 1.93457 1.94112 1.87743 1.88104 1.88442 1.86963 1.89437 1.89425 1.96005 1.96005 1.88364 1.94289 1.90427 1.90443 1.92234 1.92232 1.86584 1.94349 1.93286 1.94344 1.88024 1.88084 1.88025 0.00004 -3.14028 3.13837 1.01821 -1.02473 -3.06950 -0.94354 1.07335 1.09774 -3.05948 -1.04259 -0.96107 1.16489 -3.10140 3.07126 -1.07138 0.94541 -1.09580 1.04474 3.06154 0.96261 3.10316 -1.16324 -2.08069 1.06222 2.07040 -1.06988 -0.00484 3.13807 -1.09079 3.10373 1.00718 3.08457 0.99590 -1.10065 1.03501 -1.05366 3.13298 1.09074 -3.10364 -1.00703 -1.03528 1.05353 -3.13305 -3.08481 -0.99600 1.10061 -3.14145 -1.01631 1.01651 -1.06318 1.06196 3.09478 1.06362 -3.09443 -1.06161 1.05069 -3.14073 -1.04898 -1.06392 1.02785 3.11960 -3.11769 -1.02592 1.06583 -0.00022 0.00006 -0.00025 0.00000 0.00000 0.00019 -0.00006 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00004 0.00004 0.00004 0.00008 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00006 0.00003 0.00003 0.00001 0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00014 -0.00022 0.00002 0.00002 0.00014 -0.00012 0.00002 0.00001 0.00005 0.00002 0.00005 0.00001 0.00008 0.00006 0.00005 0.00008 0.00006 0.00005 0.00000 0.00004 0.00004 -0.00018 0.00004 0.00004 0.00008 0.00004 0.00008 0.00019 0.00015 -0.00003 0.00002 -0.00004 0.00002 -0.00012 -0.00005 0.00010 0.00011 0.00010 -0.00004 -0.00022 -0.00005 0.00011 0.00009 -0.00004 0.00010 -0.00022 0.00038 -0.00039 0.00001 0.00012 0.00007 0.00001 -0.00007 -0.00008 -0.00007 0.00013 0.00007 0.00001 -0.00007 -0.00008 -0.00007 -0.00011 -0.00001 0.00001 -0.00003 -0.00003 0.00017 0.00010 -0.00008 -0.00008 0.00010 0.00010 -0.00016 0.00004 -0.00006 0.00004 -0.00002 0.00003 -0.00002 0.00022 -0.00024 -0.00001 0.00010 -0.00010 0.00112 0.00128 0.00113 0.00110 0.00126 0.00110 0.00125 0.00141 0.00126 -0.00114 -0.00114 -0.00130 -0.00111 -0.00111 -0.00127 -0.00127 -0.00127 -0.00143 0.00028 -0.00020 0.00014 -0.00034 0.00021 -0.00027 0.00026 0.00021 0.00024 0.00009 0.00005 0.00008 0.00033 0.00028 0.00032 -0.00023 -0.00019 -0.00022 -0.00031 -0.00027 -0.00030 -0.00008 -0.00004 -0.00007 0.00003 0.00016 -0.00011 -0.00007 0.00007 -0.00021 0.00011 0.00024 -0.00003 0.00004 0.00000 -0.00005 0.00001 -0.00004 -0.00008 0.00008 0.00003 -0.00001 -0.00061 0.00028 -0.00017 -0.00005 -0.00003 0.00050 -0.00006 -0.00010 0.00000 0.00007 -0.00011 0.00007 0.00000 0.00008 0.00008 0.00007 0.00008 0.00009 0.00007 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 0.00002 0.00026 0.00000 -0.00003 0.00003 -0.00008 -0.00002 0.00010 -0.00023 0.00025 0.00004 0.00017 -0.00005 -0.00018 -0.00023 0.00005 0.00024 -0.00004 0.00018 -0.00018 -0.00015 0.00019 -0.00004 0.00007 0.00009 0.00007 -0.00006 -0.00009 -0.00010 0.00008 0.00008 0.00006 -0.00005 -0.00010 -0.00009 0.00018 -0.00003 -0.00006 -0.00011 -0.00013 0.00016 0.00041 -0.00022 -0.00022 0.00011 0.00011 -0.00023 0.00003 0.00014 0.00002 -0.00009 -0.00003 -0.00008 0.00009 0.00006 -0.00041 -0.00036 -0.00050 -0.00053 -0.00029 -0.00035 -0.00042 -0.00017 -0.00023 -0.00054 -0.00029 -0.00035 0.00079 0.00061 0.00055 0.00070 0.00052 0.00046 0.00077 0.00059 0.00052 -0.00052 -0.00055 -0.00045 -0.00048 -0.00044 -0.00047 -0.00047 -0.00051 -0.00049 -0.00076 -0.00080 -0.00077 -0.00062 -0.00065 -0.00063 0.00062 0.00067 0.00065 0.00076 0.00081 0.00079 0.00090 0.00095 0.00093 -0.00006 0.00020 -0.00032 -0.00004 0.00022 -0.00030 -0.00002 0.00024 -0.00028 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00010 0.00011 0.00011 -0.00055 0.00014 -0.00039 -0.00003 -0.00001 0.00065 -0.00018 -0.00009 0.00001 0.00012 -0.00009 0.00012 0.00001 0.00016 0.00015 0.00012 0.00016 0.00015 0.00012 0.00003 0.00003 0.00003 -0.00019 0.00005 0.00006 0.00010 0.00009 0.00010 0.00045 0.00015 -0.00006 0.00005 -0.00012 0.00000 -0.00002 -0.00028 0.00034 0.00015 0.00027 -0.00009 -0.00040 -0.00028 0.00015 0.00032 -0.00008 0.00028 -0.00040 0.00022 -0.00020 -0.00003 0.00020 0.00016 0.00008 -0.00012 -0.00017 -0.00017 0.00020 0.00015 0.00007 -0.00011 -0.00018 -0.00016 0.00006 -0.00004 -0.00005 -0.00014 -0.00016 0.00032 0.00052 -0.00030 -0.00030 0.00021 0.00021 -0.00039 0.00006 0.00009 0.00006 -0.00011 0.00000 -0.00011 0.00031 -0.00018 -0.00041 -0.00026 -0.00060 0.00059 0.00100 0.00078 0.00068 0.00109 0.00087 0.00071 0.00112 0.00090 -0.00035 -0.00053 -0.00075 -0.00041 -0.00059 -0.00081 -0.00051 -0.00068 -0.00091 -0.00024 -0.00075 -0.00031 -0.00082 -0.00023 -0.00074 -0.00022 -0.00030 -0.00024 -0.00067 -0.00075 -0.00069 -0.00029 -0.00037 -0.00031 0.00039 0.00048 0.00043 0.00045 0.00054 0.00048 0.00082 0.00091 0.00086 -0.00003 0.00037 -0.00043 -0.00011 0.00028 -0.00051 0.00009 0.00048 -0.00031 0.00007 0.00003 -0.00001 -0.00004 -0.00008 -0.00012 0.00018 0.00014 0.00010 2.64284 2.82519 2.37091 2.93987 2.94015 2.88119 2.09100 2.91667 2.09355 2.09245 2.91669 2.09248 2.09354 2.08931 2.08848 2.09009 2.08927 2.08847 2.09007 2.88948 2.09042 2.09044 2.92013 2.09018 2.09020 2.09019 2.08683 2.09020 2.02759 1.93944 1.91263 1.90884 1.91225 1.90843 1.88131 1.98597 1.88131 1.89222 1.91378 1.91834 1.86824 1.98603 1.89233 1.88112 1.91843 1.91377 1.86818 2.14045 1.95131 2.19142 1.94287 1.93475 1.94126 1.87717 1.88097 1.88415 1.94284 1.93472 1.94119 1.87732 1.88086 1.88426 1.86969 1.89434 1.89420 1.95991 1.95989 1.88396 1.94341 1.90397 1.90414 1.92255 1.92253 1.86546 1.94355 1.93295 1.94350 1.88013 1.88083 1.88014 0.00035 -3.14046 3.13796 1.01794 -1.02533 -3.06891 -0.94255 1.07413 1.09842 -3.05840 -1.04172 -0.96035 1.16601 -3.10049 3.07091 -1.07191 0.94466 -1.09621 1.04416 3.06072 0.96211 3.10247 -1.16414 -2.08093 1.06147 2.07009 -1.07070 -0.00507 3.13733 -1.09100 3.10342 1.00693 3.08391 0.99515 -1.10134 1.03472 -1.05403 3.13266 1.09113 -3.10315 -1.00660 -1.03483 1.05407 -3.13256 -3.08399 -0.99509 1.10147 -3.14148 -1.01594 1.01608 -1.06330 1.06224 3.09426 1.06370 -3.09394 -1.06192 1.05076 -3.14070 -1.04899 -1.06396 1.02777 3.11948 -3.11751 -1.02578 1.06593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000040 0.003232 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.239957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 9 6 4 5 6 12 7 13 14 8 15 16 17 18 19 20 21 22 10 23 24 11 25 26 27 28 29 1.3988 1.495 1.2548 1.5557 1.5559 1.5243 1.1066 1.5435 1.1079 1.1072 1.5435 1.1072 1.1078 1.1055 1.1051 1.106 1.1055 1.1051 1.106 1.529 1.1062 1.1062 1.5454 1.106 1.1061 1.106 1.1043 1.106 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 6 4 4 4 5 5 6 3 3 3 7 7 13 3 3 3 8 8 15 1 1 2 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 10 10 23 9 9 9 11 11 25 10 10 10 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 2 3 3 17 18 19 18 19 19 20 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 116.1468 111.1127 109.589 109.3657 109.5707 109.3453 107.7923 113.8037 107.7713 108.4081 109.6361 109.9179 107.065 113.8071 108.4135 107.7616 109.9224 109.6349 107.0619 122.6261 111.8133 125.5605 111.3072 110.8436 111.2217 107.561 107.7813 107.9638 111.3049 110.8426 111.2179 107.5688 107.7756 107.9693 107.1219 108.5395 108.5328 112.3027 112.3023 107.9247 111.3194 109.1066 109.116 110.1418 110.1407 106.9049 111.3537 110.7449 111.3509 107.7298 107.764 107.7302 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 9 9 6 6 6 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 23 23 23 24 24 24 9 9 9 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 3 10 23 24 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 0.0024 -179.9246 179.8153 58.339 -58.7126 -175.8695 -54.0611 61.4985 62.896 -175.2956 -59.736 -55.0651 66.7433 -177.6971 175.9702 -61.3857 54.168 -62.7846 59.8595 175.4132 55.1538 177.7978 -66.6485 -119.2147 60.8608 118.6251 -61.2994 -0.2774 179.7981 -62.4974 177.8305 57.7071 176.733 57.0609 -63.0625 59.3019 -60.3702 179.5063 62.4949 -177.8254 -57.6983 -59.3172 60.3626 -179.5104 -176.7465 -57.0668 63.0603 -179.9917 -58.2302 58.2417 -60.9159 60.8456 177.3176 60.9409 -177.2976 -60.8257 60.1999 -179.9503 -60.102 -60.9583 58.8915 178.7399 -178.6307 -58.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255532 0.000000 2.353236 2.474987 0.000000 3.423175 3.077293 1.540375 0.000000 3.421662 3.078507 1.540379 2.546757 0.000000 1.376844 1.208597 1.518294 2.488241 2.488265 0.000000 3.538084 3.688939 2.543594 1.524970 3.903667 3.056396 0.000000 3.535051 3.690618 2.543646 3.903735 1.524989 3.056238 5.070496 0.000000 1.466529 2.690879 3.733778 4.677533 4.676209 2.428176 4.628789 4.625899 0.000000 2.351420 4.160572 4.669345 5.659833 5.657806 3.654685 5.392433 5.388075 1.525748 0.000000 3.733973 5.157548 6.086626 7.024226 7.021404 4.914337 6.694190 6.688109 2.511516 1.523949 0.000000 2.334808 3.318903 1.121224 2.184477 2.184446 2.160134 2.721015 2.721189 3.800399 4.379071 5.882138 0.000000 4.333004 4.066374 2.172905 1.108198 2.704215 3.443824 2.166717 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5.317410 1.097413 3.886734 4.692011 5.867591 3.064561 4.725113 4.558444 2.540668 3.093616 5.339346 6.303337 5.473647 0.000000 4.590437 4.489332 3.500279 4.711362 2.174951 4.030986 5.998063 1.096399 5.592476 6.369366 7.601334 3.742989 4.758980 4.969537 2.508578 2.502232 6.303707 6.858168 6.132700 1.765296 0.000000 3.625777 4.360964 2.813159 4.193189 2.185073 3.490147 5.167326 1.096328 4.790159 5.260697 6.625051 2.530529 4.298403 4.805316 3.097759 2.541328 5.474781 6.132905 5.028504 1.765790 1.767767 0.000000 2.088618 2.651796 4.065814 5.147284 4.679298 2.687419 5.368550 4.434267 1.102487 2.211928 2.837072 4.284396 6.115907 5.257209 4.774577 5.752347 4.692251 6.335240 5.626956 3.517006 5.267131 4.752578 0.000000 2.088631 2.651458 4.065774 4.680639 5.146702 2.687259 4.436601 5.366523 1.102482 2.211931 2.838719 4.283779 5.753543 4.776030 5.257342 6.115545 3.520305 5.270542 4.753617 4.689177 6.332756 5.625357 1.802069 0.000000 2.559233 4.534273 4.674520 5.864590 5.466498 3.874032 5.772623 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85925 0.95158 0.88488 0.98622 1.24857 1.20013 0.13650 0.46469 0.39118 1.13244 0.85923 0.97308 0.82900 1.30713 1.02483 1.08378 0.43920 0.37097 0.19114 1.17429 0.81404 0.72624 0.58250 0.86189 0.88069 0.89735 0.03326 -0.00512 0.12486 1.17428 0.81423 0.72366 0.63049 0.88556 0.85190 0.92579 0.15695 0.05494 0.19358 1.17428 0.81423 0.72368 0.63047 0.88553 0.85187 0.92582 0.15692 0.05467 0.19389 1.17458 0.81382 0.80676 0.25278 0.86973 0.72348 0.87585 0.04607 0.18167 0.07255 1.17421 0.81433 0.72522 0.68178 0.91321 0.89080 0.91932 0.20832 0.16238 0.22040 1.17421 0.81433 0.72521 0.68180 0.91322 0.89051 0.91958 0.20831 0.16191 0.22087 1.17442 0.81416 0.75159 0.60248 0.72067 0.97412 0.89427 0.01210 0.21206 0.09358 1.17426 0.81427 0.72588 0.60345 0.86044 0.93257 0.87885 0.05423 0.20058 0.13061 1.17421 0.81439 0.72509 0.67405 0.87998 0.92520 0.91855 0.14608 0.22173 0.21421 0.50663 0.27028 0.51401 0.28103 0.51068 0.26567 0.51070 0.26570 0.51400 0.28101 0.51523 0.25573 0.51455 0.26618 0.51435 0.27032 0.51524 0.25571 0.51455 0.26619 0.51435 0.27030 0.51448 0.26547 0.51448 0.26538 0.51121 0.27387 0.51124 0.27387 0.51398 0.27097 0.51409 0.25935 0.51398 0.27099 -0.5982 -0.0109 1.6708 1.7747 -61.5801 -67.6151 -74.8593 -0.0067 2.2906 0.0417 6.4380 0.4031 -6.8411 -0.0067 2.2906 0.0417 -0.3623 0.3889 12.3987 2.7032 0.1014 -0.0298 -1.3108 0.0044 -3.7936 0.0229 -2346.9292 -834.9447 -322.3441 -1.2356 -28.1233 -1.2619 -1.1581 -17.1641 -1.0318 -522.4488 -438.6936 -188.1890 -0.3895 -5.0762 -0.4250 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 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328968 0.000000 2.421751 2.474464 0.000000 3.503657 3.072066 1.555728 0.000000 3.498626 3.075041 1.555865 2.566079 0.000000 1.398824 1.254841 1.524319 2.516740 2.516569 0.000000 3.624872 3.662090 2.596327 1.543478 3.961354 3.073007 0.000000 3.614351 3.665487 2.596508 3.961437 1.543497 3.071701 5.187020 0.000000 1.494956 2.748993 3.806229 4.755975 4.750874 2.456554 4.705757 4.694170 0.000000 2.432849 4.244504 4.840222 5.835869 5.826413 3.734064 5.587581 5.566851 1.529030 0.000000 3.825334 5.210745 6.243834 7.179365 7.170340 4.984156 6.868426 6.848317 2.538551 1.545366 0.000000 2.394813 3.320115 1.106606 2.187832 2.187688 2.139860 2.806404 2.806946 3.889437 4.599434 6.104340 0.000000 4.384215 4.071031 2.167888 1.107857 2.728694 3.461065 2.181493 4.163354 5.733181 6.725315 8.131220 2.538588 0.000000 3.965978 2.812306 2.175799 1.107214 2.799151 2.735769 2.184638 4.257765 5.016952 6.280859 7.499686 3.090114 1.781347 0.000000 3.962681 2.816792 2.176000 2.798332 1.107228 2.736656 4.257658 2.184722 5.013547 6.273448 7.492566 3.090117 3.066997 2.574752 0.000000 4.379889 4.073630 2.167874 2.729424 1.107849 3.460942 4.163168 2.181489 5.728780 6.716822 8.123053 2.537603 2.424099 3.069643 1.781316 0.000000 3.194763 3.181176 2.890271 2.201047 4.337052 2.776527 1.105534 5.426571 3.991645 4.919550 6.065553 3.191094 3.109053 2.538357 4.523241 4.781069 0.000000 4.702940 4.486794 3.550739 2.194857 4.756351 4.075757 1.105096 6.100315 5.702353 6.592303 7.807866 3.814857 2.512937 2.537973 4.929993 4.810034 1.783447 0.000000 3.647854 4.309926 2.852130 2.200296 4.268985 3.456183 1.105966 5.317900 4.812385 5.419198 6.778949 2.612055 2.557598 3.111268 4.807106 4.379422 1.786657 1.788376 0.000000 3.182810 3.184703 2.890377 4.336553 2.201017 2.774936 5.426510 1.105509 3.977810 4.895723 6.042428 3.192059 4.780688 4.522005 2.538500 3.109011 5.441499 6.398212 5.619558 0.000000 4.692283 4.491046 3.550901 4.756421 2.194857 4.074740 6.100264 1.105092 5.689927 6.569023 7.784535 3.815138 4.809841 4.930505 2.537999 2.512951 6.398492 6.938917 6.276257 1.783512 0.000000 3.636134 4.312028 2.852170 4.269499 2.200255 3.454196 5.317841 1.105954 4.799562 5.396176 6.756855 2.612490 4.380876 4.807570 3.111291 2.557516 5.618947 6.276552 5.216214 1.786563 1.788425 0.000000 2.123715 2.691543 4.123890 5.204382 4.739755 2.713126 5.420702 4.475562 1.106188 2.201216 2.826838 4.361232 6.165185 5.315243 4.861177 5.800192 4.750362 6.411099 5.639876 3.571557 5.347447 4.731574 0.000000 2.123634 2.696471 4.126199 4.747234 5.205484 2.715722 4.486051 5.415710 1.106196 2.201217 2.827034 4.360263 5.807016 4.869599 5.320191 6.166625 3.583965 5.359576 4.740267 4.743844 6.406620 5.631409 1.789001 0.000000 2.644919 4.633998 4.884870 6.079956 5.681487 3.971361 6.013637 5.165786 2.160650 1.106047 2.188295 4.504797 6.859771 6.609692 6.245178 6.528198 5.509598 7.075361 5.746813 4.519111 6.114126 4.845465 2.537251 3.101074 0.000000 2.645164 4.637051 4.887150 5.696542 6.073236 3.973408 5.193208 5.993855 2.160779 1.106057 2.188289 4.504244 6.542289 6.259644 6.606693 6.854048 4.549918 6.145702 4.873737 5.487104 7.053602 5.722333 3.101173 2.537270 1.777123 0.000000 4.171708 5.257196 6.521045 7.564288 7.246810 5.190154 7.446833 6.777399 2.810986 2.203676 1.106027 6.486658 8.523815 7.786224 7.478732 8.258619 6.654358 8.410392 7.453231 5.856541 7.615969 6.778803 2.648304 3.195838 2.554391 3.114826 0.000000 4.623689 6.229422 7.034845 7.990027 7.979410 5.884997 7.600668 7.577287 3.499890 2.194638 1.104255 6.756494 8.891384 8.402842 8.394226 8.881568 6.842919 8.537919 7.380020 6.816601 8.510326 7.354196 3.838710 3.838435 2.531166 2.530455 1.785089 0.000000 4.171271 5.258667 6.522101 7.257232 7.558817 5.190842 6.797177 7.430781 2.810172 2.203645 1.106034 6.485895 8.268398 7.488724 7.783871 8.519320 5.879149 7.639740 6.798685 6.635475 8.392366 7.434044 3.194306 2.647617 3.114823 2.555039 1.786913 1.785097 0.000000 1.4565324 0.5411989 0.4525517 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5253 NPrTT= 25936 LenC2= 4943 LenP2D= 16586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.59D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.210983638271 -503.330460327234 -0.119476688963 -503.443521137136 -0.113060809902 -502.562367015160 0.881154121975 -503.442004735607 -0.879637720446 -503.544671430362 -0.102666694756 -503.545981208384 -0.001309778022 -503.546129174656 -0.000147966272 -503.546143426821 -0.000014252164 -503.546194850277 -0.000051423456 -503.546194703569 0.000000146707 -503.546195012424 -0.000000308855 -503.546195087548 -0.000000075124 -503.546195101246 -0.000000013698 -503.546195101745 -0.000000000498 -503.546195101760 -0.000000000015 -503.546195101755 0.000000000005 -503.546195102 17 5.014691844781e+02 -2.487468339643e+03 8.256213981754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35365806e-01 -4.30635035e-03 6.57330448e-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 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 -0.002167178 -0.000088640 0.017230624 0.008073877 0.000405184 -0.068971910 0.007903929 0.000022876 0.001650337 0.007310331 0.001078571 -0.002630108 0.007315763 -0.001069724 -0.002618224 0.000815119 -0.000347787 0.061920635 -0.000393116 0.006950369 -0.000478762 -0.000408312 -0.006952419 -0.000547043 -0.000763531 -0.000033864 0.007376591 -0.000429371 -0.000018128 0.002084566 -0.007626577 -0.000020045 0.001976506 0.001301866 0.000049434 -0.010143397 -0.000700612 -0.000972019 0.001066537 -0.001362310 -0.001415674 0.001083652 -0.001356800 0.001401209 0.001082690 -0.000712326 0.000957906 0.001062196 -0.004662376 0.000366441 -0.003065981 0.003201341 0.005099783 -0.001034499 -0.000993425 -0.001296044 0.006192919 -0.004653542 -0.000323612 -0.003070546 0.003207268 -0.005088441 -0.001080956 -0.000991696 0.001237355 0.006206604 -0.004097294 -0.000526710 -0.002834302 -0.004106017 0.000542465 -0.002828356 0.000531474 0.000057557 -0.003138272 0.000536035 -0.000019305 -0.003114340 -0.000425732 -0.005097557 -0.003566239 -0.003896151 -0.000021952 0.003717335 -0.000450637 0.005122773 -0.003528253 0.068971910 0.010657910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.554126235009 -503.554212585871 -0.000086350862 -503.554212981948 -0.000000396077 -503.554284428962 -0.000071447014 -503.554284390504 0.000000038458 -503.554284521144 -0.000000130640 -503.554284574909 -0.000000053765 -503.554284585658 -0.000000010749 -503.554284586015 -0.000000000357 -503.554284586025 -0.000000000010 -503.554284586021 0.000000000005 -503.554284586 11 5.009531096062e+02 -2.468554446200e+03 8.165176783103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.798976 -18.751990 -10.016800 -9.949012 -9.910750 -9.900799 -9.895574 -9.895476 -9.891535 -9.881187 -9.881153 -0.998189 -0.920501 -0.741659 -0.716212 -0.677546 -0.641195 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85922 0.95422 0.89813 0.97495 1.24756 1.18440 0.15642 0.46523 0.39621 1.13253 0.85916 0.97547 0.85394 1.30749 1.01832 1.05186 0.45346 0.38484 0.21057 1.17431 0.81405 0.72647 0.59182 0.85006 0.87477 0.90602 0.04273 0.01005 0.14063 1.17431 0.81424 0.72431 0.63211 0.88054 0.84236 0.92788 0.15779 0.04921 0.18645 1.17431 0.81424 0.72434 0.63208 0.88059 0.84225 0.92782 0.15768 0.04920 0.18667 1.17469 0.81384 0.80751 0.28056 0.85764 0.70724 0.85608 0.03579 0.18726 0.06231 1.17425 0.81436 0.72369 0.69315 0.90875 0.88022 0.91610 0.20855 0.15799 0.22226 1.17425 0.81436 0.72370 0.69317 0.90857 0.88015 0.91636 0.20807 0.15793 0.22266 1.17445 0.81417 0.74979 0.60792 0.71690 0.97348 0.88435 0.00939 0.20283 0.09967 1.17427 0.81428 0.72566 0.60801 0.84971 0.93488 0.88225 0.05232 0.20689 0.13315 1.17425 0.81441 0.72407 0.68514 0.87195 0.92079 0.91071 0.15152 0.21802 0.20838 0.51260 0.26412 0.51402 0.28396 0.51130 0.26695 0.51132 0.26704 0.51402 0.28386 0.51158 0.26109 0.51080 0.27306 0.51050 0.27795 0.51161 0.26109 0.51080 0.27309 0.51049 0.27786 0.51259 0.26788 0.51262 0.26791 0.51232 0.27270 0.51232 0.27268 0.51022 0.27713 0.51072 0.26361 0.51022 0.27717 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 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 -0.268782 -0.247633 -0.130920 -0.389205 -0.389189 0.217078 -0.699299 -0.699213 -0.232956 -0.381412 -0.679245 0.223282 0.202019 0.221747 0.221641 0.202122 0.227329 0.216132 0.211552 0.227297 0.216104 0.211652 0.219522 0.219463 0.214977 0.214997 0.212653 0.225674 0.212614 0.00000 -2.78725650e-01 -6.83608173e-03 6.64425899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7084 -0.0174 1.6888 1.8315 -60.1955 -67.6217 -75.0426 -0.0046 2.3359 0.0547 7.4244 -0.0018 -7.4226 -0.0046 2.3359 0.0547 -5.0983 0.2963 5.9350 3.1604 0.0561 -0.7188 -0.4408 -0.0513 -5.2308 0.0232 -2441.1505 -864.3512 -302.5397 -2.8274 -26.7704 -3.0705 -0.8921 -12.8574 -0.5945 -545.4693 -456.4060 -190.2816 -0.3412 -3.9169 -0.9872 0 -503.5542846 3.234E-9 7.882E-5 5.5198779,-0.0013227,-5.5185551,-0.0034486,1.7366525,0.040631 C01 [X(C9H18O2)] -0.2787256 -0.0068361 0.6644259 @ 0.000252020 0.000025766 -0.000129249 0.000046474 0.000030067 0.000246724 0.000118744 0.000035193 0.000189190 -0.000020375 -0.000006732 0.000083649 -0.000031428 -0.000008627 0.000078798 -0.000373702 -0.000080131 -0.000234455 0.000033889 -0.000116069 -0.000036845 0.000032687 0.000115025 -0.000038472 0.000002220 -0.000005262 0.000019789 -0.000157663 0.000001005 -0.000139727 0.000085196 0.000000018 0.000061123 0.000003581 -0.000000015 -0.000061403 0.000028447 0.000002684 -0.000039462 0.000031772 0.000011855 -0.000024197 0.000031496 -0.000010926 -0.000024016 0.000027628 -0.000000194 -0.000037800 -0.000051360 0.000026359 -0.000017048 0.000018764 0.000053763 0.000006095 -0.000021699 0.000013470 0.000045749 -0.000051040 -0.000025680 -0.000017933 0.000019687 -0.000053945 0.000004687 -0.000023842 -0.000012857 0.000044502 -0.000004549 -0.000026642 0.000011280 -0.000007571 0.000029535 0.000015193 0.000035316 0.000002540 0.000016620 0.000034890 -0.000001895 0.000018445 -0.000013111 -0.000032012 -0.000025695 -0.000034062 0.000000283 0.000009664 -0.000012409 0.000033424 -0.000025203 140.0951 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227851 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14951.inp" -scrdir="/scratch/" chk=000227851-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227851 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 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 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 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 (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| 0.000382 0.000081 0.081993 0.028526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.097380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.5293844063 146 336 146 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328968 0.000000 2.421750 2.474464 0.000000 3.503657 3.072066 1.555729 0.000000 3.498626 3.075041 1.555866 2.566079 0.000000 1.398824 1.254840 1.524319 2.516740 2.516570 0.000000 3.624872 3.662091 2.596327 1.543479 3.961355 3.073007 0.000000 3.614350 3.665487 2.596508 3.961436 1.543497 3.071702 5.187020 0.000000 1.494957 2.748993 3.806228 4.755975 4.750874 2.456554 4.705757 4.694170 0.000000 2.432849 4.244503 4.840221 5.835869 5.826412 3.734063 5.587580 5.566851 1.529029 0.000000 3.825334 5.210745 6.243833 7.179366 7.170340 4.984156 6.868427 6.848316 2.538551 1.545366 0.000000 2.394812 3.320115 1.106606 2.187833 2.187688 2.139860 2.806404 2.806946 3.889437 4.599433 6.104340 0.000000 4.384214 4.071031 2.167889 1.107856 2.728695 3.461066 2.181493 4.163354 5.733181 6.725315 8.131220 2.538589 0.000000 3.965977 2.812306 2.175799 1.107214 2.799151 2.735769 2.184638 4.257765 5.016952 6.280859 7.499686 3.090114 1.781347 0.000000 3.962681 2.816793 2.176000 2.798331 1.107228 2.736657 4.257658 2.184722 5.013547 6.273448 7.492566 3.090117 3.066996 2.574751 0.000000 4.379889 4.073630 2.167875 2.729423 1.107849 3.460943 4.163168 2.181489 5.728781 6.716822 8.123054 2.537604 2.424098 3.069643 1.781315 0.000000 3.194763 3.181176 2.890271 2.201048 4.337052 2.776527 1.105535 5.426572 3.991646 4.919550 6.065553 3.191095 3.109053 2.538357 4.523241 4.781070 0.000000 4.702939 4.486794 3.550739 2.194857 4.756351 4.075757 1.105096 6.100316 5.702353 6.592302 7.807866 3.814858 2.512937 2.537974 4.929993 4.810034 1.783447 0.000000 3.647855 4.309926 2.852131 2.200296 4.268985 3.456183 1.105966 5.317901 4.812385 5.419197 6.778949 2.612056 2.557598 3.111268 4.807107 4.379422 1.786657 1.788376 0.000000 3.182809 3.184702 2.890377 4.336553 2.201016 2.774936 5.426509 1.105509 3.977810 4.895722 6.042428 3.192058 4.780688 4.522005 2.538500 3.109012 5.441499 6.398212 5.619558 0.000000 4.692282 4.491046 3.550901 4.756420 2.194857 4.074740 6.100264 1.105092 5.689927 6.569023 7.784535 3.815138 4.809841 4.930505 2.537999 2.512951 6.398492 6.938917 6.276257 1.783512 0.000000 3.636133 4.312028 2.852169 4.269498 2.200254 3.454196 5.317841 1.105954 4.799561 5.396175 6.756854 2.612490 4.380876 4.807570 3.111291 2.557517 5.618947 6.276552 5.216214 1.786563 1.788425 0.000000 2.123715 2.691542 4.123889 5.204382 4.739754 2.713125 5.420702 4.475562 1.106188 2.201216 2.826838 4.361231 6.165185 5.315243 4.861177 5.800192 4.750362 6.411099 5.639877 3.571556 5.347447 4.731573 0.000000 2.123634 2.696471 4.126198 4.747235 5.205484 2.715721 4.486051 5.415710 1.106196 2.201217 2.827034 4.360263 5.807016 4.869598 5.320191 6.166625 3.583965 5.359576 4.740267 4.743843 6.406619 5.631408 1.789001 0.000000 2.644920 4.633998 4.884870 6.079957 5.681487 3.971361 6.013637 5.165786 2.160649 1.106047 2.188295 4.504797 6.859772 6.609692 6.245179 6.528199 5.509599 7.075361 5.746814 4.519110 6.114126 4.845465 2.537250 3.101073 0.000000 2.645165 4.637051 4.887150 5.696542 6.073236 3.973407 5.193208 5.993855 2.160779 1.106056 2.188289 4.504244 6.542290 6.259644 6.606694 6.854048 4.549918 6.145702 4.873737 5.487104 7.053602 5.722332 3.101173 2.537270 1.777123 0.000000 4.171708 5.257196 6.521044 7.564288 7.246810 5.190153 7.446833 6.777399 2.810986 2.203676 1.106027 6.486657 8.523814 7.786224 7.478733 8.258619 6.654357 8.410392 7.453231 5.856540 7.615969 6.778803 2.648304 3.195837 2.554390 3.114825 0.000000 4.623690 6.229422 7.034845 7.990028 7.979410 5.884997 7.600669 7.577287 3.499890 2.194638 1.104255 6.756495 8.891384 8.402843 8.394227 8.881569 6.842920 8.537919 7.380020 6.816600 8.510326 7.354196 3.838711 3.838436 2.531166 2.530455 1.785088 0.000000 4.171271 5.258667 6.522101 7.257232 7.558817 5.190841 6.797177 7.430781 2.810172 2.203645 1.106034 6.485895 8.268398 7.488724 7.783871 8.519320 5.879149 7.639739 6.798684 6.635475 8.392366 7.434043 3.194306 2.647617 3.114822 2.555038 1.786914 1.785097 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:11,7,8,10,4,5,9,3,6,2,1/E:(2,3)(5,6)/CRV:9.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s1;s9;s10;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4565324 0.5411989 0.4525517 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= 5253 NPrTT= 25936 LenC2= 4943 LenP2D= 16586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.59D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.226828563282 -503.336521801958 -0.109693238676 -503.395994792413 -0.059472990455 -502.891767818708 0.504226973705 -503.511972797894 -0.620204979186 -503.551382045282 -0.039409247388 -503.554082828981 -0.002700783698 -503.554220450786 -0.000137621806 -503.554230626677 -0.000010175891 -503.554278045824 -0.000047419147 -503.554277830614 0.000000215210 -503.554278172465 -0.000000341851 -503.554278199468 -0.000000027003 -503.554278209108 -0.000000009640 -503.554278209482 -0.000000000374 -503.554278209505 -0.000000000022 -503.554278209497 0.000000000008 -503.554278209 17 5.009531293559e+02 -2.468554489437e+03 8.165176974653e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179166. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.04D+02 4.52D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 5.03D+01 2.18D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.24D-01 4.41D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 4.70D-05 8.40D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 2.15D-09 5.37D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 5.98D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.755 0.001 99.329 0.922 -0.031 90.901 168.311 0.050 140.764 5.600 -0.159 174.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.700S Sun Jan 7 09:30:57 2018 -18.79898 -18.75199 -10.01680 -9.94901 -9.91075 -9.90080 -9.89557 -9.89548 -9.89154 -9.88119 -9.88115 -0.99819 -0.92050 -0.74166 -0.71621 -0.67755 -0.64120 -0.61201 -0.55439 -0.53681 -0.52847 -0.48553 -0.45064 -0.43823 -0.40743 -0.40090 -0.38354 -0.38287 -0.36963 -0.36659 -0.35386 -0.34223 -0.33242 -0.32838 -0.31979 -0.30918 -0.29809 -0.29603 -0.29071 -0.28748 -0.28216 -0.27691 -0.25049 -0.21855 -0.03950 0.05272 0.08216 0.09310 0.09808 0.10328 0.11528 0.12497 0.13564 0.13687 0.14561 0.15153 0.15434 0.15802 0.16521 0.16606 0.17293 0.17980 0.18265 0.18854 0.19179 0.19678 0.20936 0.21592 0.21929 0.22455 0.22807 0.23909 0.25805 0.26767 0.27108 0.27489 0.28010 0.28045 0.28547 0.30701 0.31614 0.31721 0.32961 0.35103 0.36600 0.37198 0.38265 0.39517 0.41068 0.42805 0.44933 0.45846 0.47738 0.49287 0.51003 0.51089 0.53471 0.56607 0.59140 0.59635 0.68888 0.70878 0.74483 0.79538 0.85074 0.85490 0.86465 0.87868 0.91850 0.93707 0.97208 0.98783 0.99859 1.00275 1.04066 1.04178 1.04599 1.06072 1.07660 1.08933 1.09723 1.10082 1.11043 1.12052 1.13982 1.14576 1.17402 1.19220 1.22044 1.29391 1.31980 1.38124 1.42287 1.71887 1.75828 22.41033 22.48808 22.55307 22.58928 22.59107 22.64284 22.64812 22.65866 22.67757 41.52581 41.56299 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 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 -0.268781 -0.247626 -0.130917 -0.389202 -0.389176 0.217064 -0.699286 -0.699206 -0.232975 -0.381386 -0.679259 0.223281 0.202019 0.221745 0.221637 0.202121 0.227324 0.216129 0.211549 0.227294 0.216101 0.211649 0.219526 0.219465 0.214972 0.214992 0.212655 0.225675 0.212616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.268781 -0.247626 0.092364 0.034563 0.034582 0.217064 -0.044284 -0.044161 0.206015 0.048578 -0.028313 0.00000 -2.70756838e-01 4.12313449e-03 -6.67742277e-01 1.23755476e+02 7.91071545e-04 9.93289762e+01 9.21834139e-01 -3.11872331e-02 9.09014404e+01 -20.9477 -9.3585 -7.6902 -0.0010 -0.0008 -0.0007 10.3528 42.2870 57.0941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8773 42.0777 57.0471 71.7134 84.3662 97.2707 144.9486 151.5523 195.9703 212.6769 230.5288 249.9420 261.4023 303.3515 318.5104 388.9870 411.7614 488.2632 631.2156 704.6614 753.6344 773.9062 783.3895 849.3177 870.1808 876.1994 901.6118 924.8175 955.6899 1018.3239 1047.0251 1050.7221 1060.7516 1099.7608 1100.8807 1118.0624 1136.1369 1142.1621 1154.6950 1225.2941 1244.9149 1258.1530 1274.7737 1275.5137 1300.3005 1326.9233 1332.1462 1353.1229 1374.9224 1390.7787 1391.2530 1395.9624 1458.3298 1466.2469 1470.0193 1477.2227 1477.4521 1478.2950 1481.2309 1481.4787 1482.0866 1489.6892 1629.6979 2977.4817 2978.2962 2979.7249 2981.2990 2985.9378 2995.9791 3002.8829 3013.7977 3035.3720 3041.6104 3045.9460 3063.8420 3075.1807 3076.6054 3076.9050 3078.3215 3083.6935 3084.4357 3.1988 2.1634 3.0572 2.0906 2.1351 3.8067 2.0634 2.7469 1.3328 2.1841 1.1036 1.4920 2.2495 3.5401 3.5063 3.5443 2.7349 3.9467 2.6190 3.7089 1.0783 1.3026 2.3427 1.5977 3.2361 1.1537 1.7427 2.1801 2.9269 1.7005 1.4924 2.8595 3.1386 2.4797 2.2167 2.4092 2.1911 1.4723 2.4579 1.2654 1.2843 1.2821 1.1503 1.1057 1.3187 1.4467 1.3646 1.4548 1.6080 1.2100 1.2153 1.2132 1.0752 1.0769 1.0729 1.0489 1.0480 1.0624 1.0497 1.0413 1.0553 1.0816 9.0491 1.0358 1.0354 1.0360 1.0599 1.0602 1.0594 1.0579 1.0861 1.1015 1.1019 1.0991 1.1046 1.1009 1.0995 1.0998 1.1003 1.0991 1.1044 0.0002 0.0023 0.0059 0.0063 0.0090 0.0212 0.0255 0.0372 0.0302 0.0582 0.0346 0.0549 0.0906 0.1919 0.2096 0.3160 0.2732 0.5544 0.6148 1.0851 0.3608 0.4597 0.8471 0.6790 1.4437 0.5218 0.8347 1.0986 1.5751 1.0390 0.9639 1.8600 2.0807 1.7670 1.5828 1.7744 1.6664 1.1316 1.9309 1.1193 1.1727 1.1958 1.1014 1.0598 1.3137 1.5008 1.4268 1.5694 1.7910 1.3790 1.3860 1.3929 1.3473 1.3641 1.3660 1.3486 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