Gaussian 09 GINC-KIMIK2066 CBGUSER 000129512 EM64L-G09RevD.01 5-Jul-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 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15650.inp" -scrdir="/scratch/" chk=000129512.chk nprocshared=4 mem=3GB #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 000129512 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 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 6 11 13 29 13 8 25 26 6 7 8 17 9 13 18 19 20 21 10 22 11 12 14 15 23 16 24 16 27 28 1.3348 1.3628 1.359 0.981 1.223 1.4585 1.0184 1.0191 1.5255 1.5458 1.5466 1.0995 1.3379 1.5154 1.0975 1.0963 1.0965 1.0966 1.42 1.0806 1.391 1.4058 1.3937 1.4017 1.0857 1.3981 1.0834 1.3971 1.087 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 8 8 25 6 6 6 7 7 8 1 1 5 5 5 5 13 13 18 4 4 4 5 5 20 6 6 10 9 9 11 1 1 10 10 10 15 2 2 3 11 11 16 12 12 16 14 14 15 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 29 25 26 26 7 8 17 8 17 17 5 9 9 13 18 19 18 19 19 5 20 21 20 21 21 10 22 22 11 12 12 10 14 14 15 23 23 3 7 7 16 24 24 16 27 27 15 28 28 104.7083 111.8547 110.0613 109.6732 106.2675 110.285 109.1437 107.9167 113.4728 107.6892 108.1587 114.059 114.6731 131.2679 113.9184 111.0252 111.1363 107.3363 107.2873 105.7058 113.1576 108.4964 108.2409 109.5812 110.6148 106.5096 104.6142 127.9528 127.433 105.7687 135.6941 118.5372 110.2356 125.6555 124.1088 118.6649 121.1121 120.223 122.8914 111.5152 125.5678 116.3889 121.9311 121.6801 121.052 119.3986 119.5494 121.2482 119.3314 119.4204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 29 29 25 25 25 26 26 26 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 1 1 5 5 5 5 18 18 19 19 6 6 22 22 9 9 12 12 9 9 11 11 1 1 10 10 10 10 23 23 11 11 24 24 12 12 27 27 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 11 11 13 13 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 9 10 14 3 7 5 20 21 5 20 21 1 9 1 9 1 9 13 18 19 13 18 19 13 18 19 4 20 21 4 20 21 4 20 21 10 22 10 22 2 3 2 3 2 3 11 12 11 12 1 14 1 14 15 23 15 23 16 24 16 24 16 27 16 27 15 28 15 28 14 28 14 28 179.9755 -0.0028 0.0119 -179.9452 -0.7091 -178.9626 66.1831 -171.9835 -56.7846 -50.3852 71.4482 -173.3529 118.2848 -61.7415 -116.4182 63.5556 0.9006 -179.1257 -58.6695 62.6427 179.9988 178.5333 -60.1546 57.2015 58.8554 -179.8324 -62.4763 -179.6965 59.0803 -58.053 -56.2721 -177.4953 65.3714 63.1379 -58.0854 -175.2187 -0.007 -179.9575 -179.9806 0.0689 -90.5273 91.2757 146.1322 -32.0648 32.9193 -145.2777 0.0136 -179.9775 179.9645 -0.0266 -0.0161 179.9418 179.9768 -0.0653 -179.9592 0.0175 0.0506 -179.9728 179.977 -0.0175 0.0256 -179.9688 -0.0005 179.976 -179.9773 -0.0009 0.0276 -179.9977 -179.9779 -0.0032 -0.0401 179.9852 179.9835 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6850 LenP2D= 22947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00201 0.00233 0.00292 0.00562 0.00952 0.01662 0.01992 0.02040 0.02077 0.02095 0.02121 0.02128 0.02139 0.02155 0.02174 0.02216 0.02336 0.02664 0.03835 0.03941 0.04058 0.04525 0.04939 0.05130 0.05378 0.05753 0.08757 0.09642 0.12903 0.13238 0.15466 0.15868 0.15955 0.15999 0.16001 0.16002 0.16005 0.16098 0.17537 0.19214 0.21517 0.22009 0.22422 0.22637 0.23205 0.24155 0.24366 0.24952 0.25719 0.27524 0.28361 0.29738 0.31172 0.31946 0.33653 0.33841 0.33995 0.34101 0.34357 0.35138 0.35163 0.35334 0.35587 0.35884 0.36361 0.37583 0.40471 0.41703 0.44310 0.44507 0.44611 0.45583 0.45745 0.46012 0.49118 0.50161 0.51273 0.54413 0.56468 0.91146 RFO step: Lambda=-1.38947605D-07. 1 2 3 0.00110623 0.00000177 0.00000000 0.00002723 0.00002718 0.00002718 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 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 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 2.70564 2.66746 2.65443 1.88126 2.36394 2.75370 1.92457 1.92641 2.83571 2.92846 2.99204 2.09514 2.61377 2.86037 2.08559 2.09298 2.08777 2.09143 2.75001 2.05680 2.69503 2.67888 2.64781 2.66753 2.06931 2.67320 2.06663 2.69160 2.07023 2.06987 1.85018 1.90383 2.06883 2.05589 2.01164 1.95241 1.93028 1.89938 1.92393 1.88823 1.86693 1.99894 1.92833 2.35523 1.99316 1.93454 1.86995 1.88165 1.88739 1.89468 2.02053 1.90868 1.90039 1.87105 1.89266 1.86441 1.87530 2.19561 2.21190 1.85541 2.35691 2.07086 1.91555 2.20168 2.16595 2.06639 2.11008 2.10672 2.12615 1.94290 2.21408 2.02899 2.12414 2.13006 2.11865 2.08677 2.07776 2.11554 2.08257 2.08508 3.11026 0.00244 -0.00138 3.13681 -0.02785 3.12418 1.39461 -2.77361 -0.74231 -1.16554 0.94943 2.98073 3.05641 -0.12990 -1.07493 2.02195 0.97105 -2.21525 -1.11771 1.01158 3.07593 3.01005 -1.14385 0.92050 0.97420 3.10348 -1.11535 3.04630 0.91124 -1.09587 -1.06864 3.07949 1.07237 0.98044 -1.15462 3.12145 -0.00252 -3.11614 -3.10069 0.06887 -1.03602 2.11665 3.08911 -0.04139 1.04369 -2.08681 0.00159 -3.13667 3.11488 -0.02338 -0.00010 -3.13836 3.13882 0.00055 3.13855 -0.00272 0.00059 -3.14067 -3.13925 0.00245 -0.00153 3.14017 -0.00068 3.14120 3.14058 -0.00072 0.00141 -3.14063 -3.14029 0.00086 -0.00035 -3.14150 3.14095 -0.00020 -0.00005 0.00018 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00004 0.00005 -0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00039 -0.00008 0.00001 0.00013 -0.00021 -0.00024 -0.00023 0.00002 0.00000 -0.00012 -0.00003 0.00001 -0.00007 -0.00004 0.00003 0.00004 -0.00001 -0.00010 0.00000 -0.00001 0.00004 -0.00006 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 -0.00009 0.00114 0.00119 0.00136 0.00014 0.00011 -0.00012 -0.00006 -0.00008 0.00000 0.00013 0.00008 -0.00020 0.00006 0.00022 -0.00048 -0.00019 0.00024 0.00017 -0.00034 0.00030 0.00000 0.00002 0.00008 -0.00004 0.00002 -0.00002 0.00001 0.00006 0.00007 -0.00013 -0.00006 -0.00011 0.00016 0.00002 0.00001 -0.00003 -0.00010 0.00015 -0.00005 -0.00007 0.00004 0.00002 0.00005 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00020 -0.00001 0.00000 0.00002 0.00022 0.00028 0.00545 0.00547 0.00558 -0.00281 -0.00279 -0.00268 -0.00048 -0.00019 -0.00038 -0.00009 -0.00039 -0.00010 0.00037 0.00033 0.00037 0.00018 0.00014 0.00018 0.00026 0.00022 0.00026 0.00069 0.00052 0.00052 0.00090 0.00073 0.00073 0.00077 0.00060 0.00060 0.00002 -0.00051 -0.00026 -0.00079 0.00207 0.00214 0.00190 0.00196 0.00167 0.00174 -0.00002 -0.00001 0.00052 0.00053 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00011 0.00021 -0.00005 -0.00001 -0.00003 0.00014 0.00007 0.00006 0.00013 0.00014 -0.00028 0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 -0.00020 -0.00031 -0.00025 -0.00004 0.00009 0.00006 -0.00001 -0.00017 0.00007 0.00008 0.00004 -0.00010 -0.00002 -0.00013 0.00001 0.00009 0.00002 0.00003 -0.00003 0.00010 -0.00016 0.00014 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00005 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0.00007 -0.00001 0.00008 0.00000 -0.00005 0.00003 -0.00006 0.00002 2.70548 2.66805 2.65430 1.88125 2.36403 2.75363 1.92440 1.92624 2.83586 2.92860 2.99164 2.09512 2.61377 2.86035 2.08553 2.09302 2.08783 2.09142 2.74994 2.05680 2.69496 2.67895 2.64773 2.66753 2.06932 2.67327 2.06662 2.69159 2.07024 2.06987 1.85006 1.90389 2.06995 2.05696 2.01297 1.95252 1.93047 1.89933 1.92386 1.88798 1.86699 1.99914 1.92846 2.35493 1.99321 1.93463 1.86948 1.88155 1.88765 1.89487 2.02015 1.90908 1.90023 1.87121 1.89273 1.86433 1.87531 2.19558 2.21193 1.85550 2.35703 2.07066 1.91545 2.20152 2.16621 2.06642 2.11009 2.10667 2.12607 1.94308 2.21398 2.02889 2.12419 2.13011 2.11872 2.08671 2.07775 2.11547 2.08260 2.08512 3.11077 0.00223 -0.00126 3.13685 -0.02772 3.12440 1.39903 -2.76894 -0.73760 -1.16788 0.94734 2.97868 3.05653 -0.12879 -1.07468 2.02318 0.97145 -2.21387 -1.11776 1.01149 3.07585 3.00972 -1.14421 0.92015 0.97398 3.10323 -1.11559 3.04764 0.91220 -1.09494 -1.06707 3.08067 1.07353 0.98170 -1.15374 3.12231 -0.00230 -3.11668 -3.10143 0.06738 -1.03458 2.11819 3.09049 -0.03993 1.04476 -2.08566 0.00146 -3.13660 3.11551 -0.02255 -0.00009 -3.13828 3.13866 0.00047 3.13842 -0.00292 0.00070 -3.14064 -3.13917 0.00252 -0.00154 3.14015 -0.00073 3.14117 3.14061 -0.00067 0.00148 -3.14064 -3.14021 0.00086 -0.00040 -3.14147 3.14089 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000022 0.005099 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575668e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 6 11 13 29 13 8 25 26 6 7 8 17 9 13 18 19 20 21 10 22 11 12 14 15 23 16 24 16 27 28 1.4318 1.4116 1.4047 0.9955 1.2509 1.4572 1.0184 1.0194 1.5006 1.5497 1.5833 1.1087 1.3831 1.5136 1.1036 1.1076 1.1048 1.1067 1.4552 1.0884 1.4261 1.4176 1.4012 1.4116 1.095 1.4146 1.0936 1.4243 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 8 8 25 6 6 6 7 7 8 1 1 5 5 5 5 13 13 18 4 4 4 5 5 20 6 6 10 9 9 11 1 1 10 10 10 15 2 2 3 11 11 16 12 12 16 14 14 15 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 29 25 26 26 7 8 17 8 17 17 5 9 9 13 18 19 18 19 19 5 20 21 20 21 21 10 22 22 11 12 12 10 14 14 15 23 23 3 7 7 16 24 24 16 27 27 15 28 28 106.0075 109.0812 118.5353 117.794 115.2587 111.8651 110.5968 108.8263 110.2332 108.1877 106.9672 114.5306 110.4853 134.9447 114.1998 110.8412 107.14 107.8107 108.1397 108.5569 115.7677 109.3594 108.8842 107.2031 108.4412 106.8227 107.447 125.799 126.7324 106.307 135.0411 118.6516 109.753 126.1471 124.0996 118.3952 120.8985 120.7063 121.8196 111.3197 126.8576 116.2524 121.7043 122.0433 121.3898 119.5632 119.0471 121.2113 119.3224 119.4663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 6 6 29 29 25 25 25 26 26 26 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 1 1 5 5 5 5 18 18 19 19 6 6 22 22 9 9 12 12 9 9 11 11 1 1 10 10 10 10 23 23 11 11 24 24 12 12 27 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 11 11 13 13 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 9 10 14 3 7 5 20 21 5 20 21 1 9 1 9 1 9 13 18 19 13 18 19 13 18 19 4 20 21 4 20 21 4 20 21 10 22 10 22 2 3 2 3 2 3 11 12 11 12 1 14 1 14 15 23 15 23 16 24 16 24 16 27 16 27 15 28 15 28 14 28 14 178.2046 0.1398 -0.0788 179.7258 -1.5959 179.0022 79.9051 -158.9161 -42.5314 -66.7804 54.3984 170.7831 175.1191 -7.4425 -61.589 115.8494 55.6371 -126.9246 -64.0399 57.9592 176.2378 172.4629 -65.538 52.7407 55.8174 177.8165 -63.9049 174.5401 52.2104 -62.7889 -61.2284 176.4418 61.4426 56.1751 -66.1546 178.8461 -0.1443 -178.5419 -177.6566 3.9458 -59.3598 121.2754 176.9931 -2.3717 59.7992 -119.5656 0.0914 -179.718 178.4697 -1.3397 -0.0056 -179.8151 179.841 0.0315 179.8254 -0.1557 0.0339 -179.9473 -179.8657 0.1405 -0.0878 179.9184 -0.0392 179.9776 179.942 -0.0412 0.0806 -179.9448 -179.9256 0.049 -0.0201 -179.9946 179.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.242971 0.000000 3.734226 2.268877 0.000000 4.679210 4.776941 5.438757 0.000000 2.401833 3.255760 3.345331 2.508704 0.000000 1.334754 3.974294 3.268460 3.821916 1.525473 0.000000 3.471470 2.377742 2.438899 3.030232 1.545756 2.520204 0.000000 3.441631 4.586017 4.737644 1.458539 1.546616 2.503300 2.585706 0.000000 2.250019 4.878685 3.583575 4.597790 2.609507 1.337936 3.224761 3.214884 0.000000 2.259141 5.644094 4.214921 5.818967 3.695454 2.182902 4.413824 4.392879 1.419964 0.000000 1.362825 5.275224 4.263939 5.808899 3.557029 2.136016 4.480313 4.450077 2.241622 1.391047 0.000000 3.569358 6.877990 5.208419 7.117693 5.079267 3.580563 5.698650 5.678423 2.617216 1.405847 2.404145 0.000000 3.570173 1.358971 1.223040 4.439022 2.566140 3.022538 1.515367 3.945572 3.698182 4.555960 4.451250 5.750208 0.000000 2.452365 6.205033 5.260044 7.044801 4.826070 3.491992 5.755467 5.720073 3.591471 2.460042 1.393717 2.845368 5.538512 0.000000 4.096430 7.617235 6.042082 8.160368 6.032836 4.508204 6.744643 6.717498 3.809375 2.414893 2.742782 1.401707 6.624630 2.435757 0.000000 3.669001 7.325888 6.062195 8.126689 5.927439 4.471623 6.765942 6.732324 4.178997 2.796961 2.372562 2.436589 6.533366 1.398052 1.397107 0.000000 2.414103 3.022913 3.692851 2.772968 1.099470 2.137250 2.151976 2.158877 3.427991 4.257212 3.752926 5.662554 2.781419 4.829931 6.428148 6.082912 0.000000 3.972190 3.220981 2.615842 3.380521 2.193422 2.800443 1.097475 2.854169 3.038551 4.345515 4.744835 5.491875 2.119414 6.086113 6.678160 6.924208 3.076024 0.000000 4.362489 2.438396 3.211366 2.708092 2.193936 3.481352 1.096302 2.832908 4.252837 5.473710 5.477053 6.773823 2.117916 6.725058 7.819056 7.795944 2.515786 1.748633 0.000000 3.352234 5.307807 5.473851 2.084338 2.175116 2.728237 3.521973 1.096526 3.459627 4.387242 4.291742 5.626114 4.735070 5.429054 6.532336 6.447485 2.471951 3.857619 3.822618 0.000000 3.889968 5.160772 4.904842 2.081109 2.188306 2.735726 2.888787 1.096554 2.969279 4.254290 4.647415 5.398129 4.295628 5.980435 6.573752 6.814296 3.075547 2.724866 3.243270 1.757324 0.000000 3.288794 5.264371 3.849627 4.602980 3.023073 2.176262 3.324442 3.328841 1.080603 2.247073 3.294220 3.085332 3.987001 4.606099 4.432369 5.036810 4.020523 2.787853 4.275504 3.749991 2.747727 0.000000 4.434113 7.424833 5.597182 7.454221 5.584997 4.176437 6.056965 6.043365 2.983665 2.175457 3.399070 1.085730 6.198077 3.930992 2.162340 3.417798 6.311711 5.656305 7.115799 6.076636 5.573618 3.071171 0.000000 2.767508 6.268501 5.661232 7.304284 5.147322 4.018090 6.125199 6.086531 4.405051 3.440149 2.171029 3.928716 5.824279 1.083384 3.424127 2.172362 4.915154 6.618654 7.007038 5.727243 6.514398 5.464756 5.014365 0.000000 5.132229 4.519187 5.164592 1.018375 2.770569 4.137847 2.736385 2.045347 4.801131 6.124655 6.237766 7.400891 4.163343 7.534118 8.524636 8.579195 3.179169 2.930315 2.189867 2.934901 2.352758 4.649583 7.651269 7.850259 0.000000 4.687873 4.462823 5.511589 1.019138 2.647681 4.063226 3.200032 2.041279 5.057760 6.173760 5.939536 7.532816 4.405961 7.079267 8.466344 8.269367 2.491971 3.827318 2.747340 2.446968 2.931117 5.237023 7.986755 7.190649 1.630088 0.000000 5.182855 8.612828 6.926448 9.156543 7.071771 5.546697 7.732152 7.705978 4.741471 3.400783 3.829761 2.154597 7.591590 3.413290 1.087018 2.152083 7.503415 7.588992 8.815254 7.516049 7.484748 5.231143 2.481842 4.315005 9.502450 9.503740 0.000000 4.583455 8.155212 6.958186 9.104596 6.913594 5.495052 7.765940 7.729836 5.263457 3.884089 3.365536 3.414379 7.451511 2.150760 2.150867 1.087221 6.977662 7.969848 8.780081 7.386543 7.856484 6.122237 4.304901 2.499739 9.589879 9.193476 2.467253 0.000000 4.691887 0.981004 2.391193 5.751515 4.099234 4.596210 3.252885 5.501596 5.427558 6.021592 5.590427 7.162110 1.949800 6.367927 7.786678 7.438305 3.826627 3.991843 3.388716 6.178753 6.054655 5.861976 7.735935 6.372651 5.496716 5.413339 8.744001 8.191746 0.000000 0.8922842 0.3216023 0.2772137 -9.95764 -9.95032 -9.92874 -9.92831 -9.92286 -9.90730 -9.90484 -9.90197 -9.89999 -9.89797 -9.89611 -1.06287 -1.04151 -0.95379 -0.82885 -0.78817 -0.75733 -0.73098 -0.69059 -0.67043 -0.64413 -0.59000 -0.58202 -0.55139 -0.54342 -0.51907 -0.47117 -0.46913 -0.45714 -0.44883 -0.43557 -0.42161 -0.41730 -0.40779 -0.39542 -0.38935 -0.38409 -0.37617 -0.36716 -0.35595 -0.34836 -0.33313 -0.32518 -0.32001 -0.31352 -0.30934 -0.29822 -0.28454 -0.26468 -0.23517 -0.21700 -0.20093 -0.18713 -0.04930 -0.04485 -0.01711 0.01937 0.03393 0.05281 0.08512 0.09214 0.10169 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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0.83228 -0.18753 0.19276 -0.03587 1.17421 0.81414 0.72662 0.65158 0.92659 0.84806 0.92725 0.17556 0.08677 0.17518 1.17431 0.81420 0.73306 0.62683 0.81202 0.87455 0.95646 0.09792 0.10711 0.28754 1.17416 0.81405 0.73763 0.53572 0.90650 0.85186 0.94838 0.08563 0.24665 0.21412 1.17424 0.81390 0.75712 0.35424 0.93722 0.81735 0.91259 -0.13042 0.19849 -0.13299 1.17427 0.81379 0.77179 0.28074 0.79769 0.87210 0.93801 0.01923 0.18063 0.02149 1.17434 0.81405 0.74870 0.55829 0.90826 0.78140 0.94004 0.06779 0.23972 0.20423 1.17460 0.81386 0.81210 0.20850 0.78224 0.91179 0.76356 0.11369 0.12947 0.11494 1.17430 0.81411 0.74889 0.53357 0.91273 0.79233 0.94378 0.02545 0.23746 0.18444 1.17437 0.81413 0.75447 0.51120 0.93377 0.77754 0.91487 0.13581 0.23101 -0.00318 1.17437 0.81414 0.75416 0.51307 0.92688 0.78144 0.91908 0.08599 0.24306 0.00824 0.51596 0.23011 0.51153 0.25216 0.51303 0.26661 0.51807 0.23605 0.51915 0.25591 0.51433 0.21504 0.52014 0.23257 0.51736 0.22724 0.51232 0.22355 0.51089 0.23092 0.51980 0.25108 0.51952 0.24861 0.47788 0.13970 1.2844 -0.7017 0.3933 1.5155 -83.0472 -101.8986 -87.1670 -7.2065 0.0950 -7.0227 7.6571 -11.1944 3.5372 -7.2065 0.0950 -7.0227 -39.5013 -68.5134 -0.9784 -12.1111 -46.1777 -1.9252 -11.2121 2.5083 21.5087 -2.1175 -3533.3658 -1127.0757 -466.6236 -108.5113 -19.3548 -288.0617 -56.9799 -0.5534 -9.5014 -938.4234 -647.0410 -256.5789 -20.2891 34.7614 2.8187 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.661468 0.000000 5.076810 2.321820 0.000000 4.338767 4.682433 5.557510 0.000000 2.466928 2.983005 3.588082 2.576104 0.000000 1.431761 3.655765 3.744978 3.859859 1.500592 0.000000 3.826022 2.410441 2.475379 3.094690 1.549674 2.526925 0.000000 3.014870 4.376100 4.939888 1.457194 1.583320 2.535808 2.570122 0.000000 2.312822 4.138847 3.466987 5.025615 2.664076 1.383148 3.092975 3.691824 0.000000 2.321014 5.315330 4.761113 6.030343 3.780690 2.288628 4.492998 4.609143 1.455245 0.000000 1.411559 5.541862 5.553258 5.653322 3.657953 2.270920 4.791197 4.257062 2.305886 1.426147 0.000000 3.645455 6.459667 5.616659 7.407870 5.172609 3.693561 5.744927 5.975298 2.654600 1.417604 2.445863 0.000000 4.390265 1.404665 1.250943 4.458964 2.572094 3.099953 1.513644 3.945370 3.302457 4.655905 5.147113 5.755187 0.000000 2.507795 6.784502 6.896007 6.719201 4.939655 3.636003 6.162005 5.367377 3.661141 2.497547 1.401163 2.892615 6.501002 0.000000 4.172487 7.547546 6.933553 8.251897 6.138423 4.639941 6.922390 6.807151 3.857330 2.430112 2.772720 1.411596 6.983086 2.473457 0.000000 3.738682 7.688711 7.482333 7.958462 6.045368 4.619582 7.098964 6.555097 4.245578 2.827785 2.391192 2.473011 7.300330 1.414597 1.424333 0.000000 2.696492 2.623445 3.930051 2.784008 1.108703 2.134188 2.168703 2.181898 3.366572 4.324616 3.985671 5.718867 2.777197 5.142600 6.573376 6.336793 0.000000 4.150534 3.337830 2.602394 3.513587 2.199205 2.781209 1.103647 2.863831 2.980730 4.403461 4.919076 5.533450 2.128637 6.305575 6.785504 7.111488 3.095370 0.000000 4.612337 2.654690 3.155177 2.654356 2.154024 3.453985 1.107558 2.701384 4.173954 5.546841 5.717856 6.828522 2.135808 7.050511 7.975383 8.072130 2.487329 1.795199 0.000000 2.591872 5.026347 5.731962 2.100321 2.182249 2.685855 3.503469 1.104802 3.921688 4.516221 3.845616 5.861901 4.739959 4.747598 6.485190 6.021659 2.514466 3.829033 3.724178 0.000000 3.402916 4.977719 5.050832 2.095765 2.200091 2.790108 2.802628 1.106740 3.622859 4.542934 4.402632 5.800661 4.253160 5.529498 6.689569 6.577500 3.089823 2.648687 3.037840 1.775726 0.000000 3.361584 4.027498 2.764688 5.376686 3.085798 2.204298 2.951042 4.172475 1.088413 2.279689 3.362260 3.112086 2.939696 4.677081 4.470237 5.099322 3.858125 2.607114 4.045287 4.631776 3.972885 0.000000 4.512398 6.677760 5.474237 7.942051 5.667675 4.271312 5.968151 6.542193 3.010982 2.191573 3.449143 1.095033 5.843840 3.987606 2.184109 3.465930 6.289126 5.625827 7.069711 6.580837 6.268479 3.083069 0.000000 2.816318 7.200246 7.603665 6.756320 5.266233 4.162402 6.636726 5.515280 4.482452 3.487250 2.183997 3.986165 7.065278 1.093615 3.474274 2.199695 5.319333 6.886402 7.419132 4.722984 5.799815 5.545905 5.081178 0.000000 5.097570 4.784102 5.452524 1.018439 3.051869 4.393369 3.062012 2.139744 5.403979 6.546108 6.353690 7.887989 4.434357 7.501385 8.840892 8.675770 3.380537 3.330989 2.381169 2.993847 2.411432 5.563432 8.307010 7.627561 0.000000 4.584872 4.666707 5.939219 1.019414 2.949798 4.272180 3.580143 2.132595 5.546045 6.492186 5.973110 7.900509 4.748679 6.960510 8.675299 8.271503 2.755750 4.220682 3.055364 2.467724 3.003601 5.968222 8.498701 6.880139 1.721175 0.000000 5.267626 8.471329 7.706024 9.311354 7.185070 5.684969 7.887174 7.861460 4.797103 3.425924 3.868016 2.172265 7.875078 3.454071 1.095520 2.178098 7.637063 7.689330 8.958674 7.555946 7.688627 5.274804 2.511299 4.367709 9.872829 9.757327 0.000000 4.659961 8.688108 8.555611 8.849536 7.042673 5.653377 8.154589 7.473913 5.338638 3.922912 3.391194 3.455571 8.361163 2.172194 2.182507 1.095327 7.275495 8.186325 9.106137 6.848308 7.514550 6.192235 4.358082 2.531387 9.609652 9.119295 2.495046 0.000000 5.302922 0.995519 2.392943 5.677683 3.885155 4.337555 3.275146 5.336688 4.608473 5.692389 6.023515 6.698583 1.969369 7.216171 7.782070 8.008694 3.516553 4.080355 3.566594 5.950601 5.904879 4.401459 6.828903 7.680170 5.760345 5.638340 8.637012 8.989999 0.000000 0.8563396 0.3079491 0.2494422 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= 181 181 182 182 182 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 38601 LenC2= 6801 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.38D-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= 181 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.196963456008 -744.176452086940 0.020511369068 -744.418558024283 -0.242105937343 -744.289246540388 0.129311483895 -744.507073649491 -0.217827109103 -744.526349839265 -0.019276189774 -744.527940045669 -0.001590206404 -744.528081570754 -0.000141525085 -744.528094888023 -0.000013317269 -744.528234022369 -0.000139134346 -744.528233092481 0.000000929888 -744.528234508080 -0.000001415599 -744.528234519141 -0.000000011061 -744.528234562482 -0.000000043341 -744.528234568199 -0.000000005716 -744.528234568305 -0.000000000106 -744.528234568328 -0.000000000023 -744.528234568336 -0.000000000008 -744.528234568 18 7.422224866345e+02 -3.882194997561e+03 1.323665929262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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. 5.05310679e-01 -2.76054255e-01 1.54720324e-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 8 7 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 -0.007166387 -0.011127424 0.048827978 0.022435626 0.001231522 0.023750477 -0.029917629 -0.024245305 -0.019615505 0.007568203 0.001660113 0.000258777 -0.021636564 -0.005875988 -0.006378820 0.097314818 0.014272270 -0.003730398 0.007796395 -0.000819454 -0.005464103 0.001192641 0.000639267 -0.002631585 -0.007987524 0.008322950 -0.036793682 -0.023046050 0.000491303 -0.020539147 -0.041029397 -0.011384980 0.024685137 -0.004094310 0.000720408 -0.005907752 0.009026409 0.030588232 -0.005990067 0.002564284 -0.000203824 0.003801046 -0.002043025 0.003059796 -0.016400390 -0.007190401 -0.004117965 0.014875971 -0.000224027 -0.000650107 0.005528813 -0.005472025 0.001487737 -0.004410774 0.005512497 0.002676585 0.005238858 -0.004749586 0.001320420 0.003684764 -0.002226243 0.000457579 -0.005803507 0.002513335 0.000204484 -0.003065721 -0.000017818 0.001161967 -0.006351233 0.001412838 -0.001202986 0.006884674 0.008673877 0.000827415 -0.010041016 0.004667094 0.003356296 0.012972113 -0.005180804 -0.000362087 -0.002494022 -0.004475548 -0.001400316 0.003235226 -0.004220679 -0.011087909 0.001873886 0.097314818 0.016389334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.555557465856 -744.555613356421 -0.000055890565 -744.555612231801 0.000001124620 -744.555614212516 -0.000001980715 -744.555614344979 -0.000000132463 -744.555614396824 -0.000000051846 -744.555614398403 -0.000000001579 -744.555614398554 -0.000000000151 -744.555614398583 -0.000000000029 -744.555614398603 -0.000000000020 -744.555614399 10 7.410062416080e+02 -3.833706518249e+03 1.300345683576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85926 0.95307 0.91014 1.00149 1.23521 1.18120 0.20274 0.44371 0.36745 1.13237 0.85937 0.95457 0.88844 1.25147 1.04052 1.15094 0.50302 0.25293 0.38328 1.13254 0.85915 0.97718 0.85348 1.02254 1.24309 1.10839 0.36542 0.37355 0.30239 1.15915 0.83142 0.82121 0.71157 0.92055 1.23893 0.95848 0.17313 0.59661 0.16346 1.17432 0.81399 0.72417 0.61642 0.84640 0.88495 0.89795 0.04992 0.05534 0.10527 1.17451 0.81391 0.77145 0.38848 0.87790 0.83277 0.79367 -0.16103 0.17936 -0.03030 1.17422 0.81415 0.72494 0.66103 0.92615 0.84516 0.92326 0.19976 0.07343 0.16385 1.17436 0.81424 0.73011 0.63238 0.81065 0.85241 0.95302 0.09207 0.09660 0.27131 1.17427 0.81403 0.73830 0.59574 0.88988 0.84182 0.92186 0.06125 0.24661 0.23018 1.17432 0.81395 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AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000129512 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16729.inp" -scrdir="/scratch/" chk=000129512-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 000129512 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 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000276 0.000059 0.073417 0.017976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.144539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.7989760295 186 436 186 58 58 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.661468 0.000000 5.076809 2.321820 0.000000 4.338767 4.682433 5.557510 0.000000 2.466928 2.983005 3.588082 2.576103 0.000000 1.431761 3.655765 3.744977 3.859860 1.500593 0.000000 3.826021 2.410442 2.475380 3.094689 1.549673 2.526925 0.000000 3.014870 4.376100 4.939888 1.457193 1.583320 2.535809 2.570122 0.000000 2.312822 4.138848 3.466987 5.025615 2.664076 1.383148 3.092975 3.691824 0.000000 2.321013 5.315330 4.761113 6.030343 3.780690 2.288627 4.492998 4.609143 1.455245 0.000000 1.411559 5.541862 5.553258 5.653322 3.657953 2.270920 4.791196 4.257061 2.305886 1.426147 0.000000 3.645455 6.459667 5.616659 7.407870 5.172609 3.693560 5.744927 5.975298 2.654600 1.417605 2.445864 0.000000 4.390265 1.404665 1.250942 4.458964 2.572093 3.099953 1.513644 3.945370 3.302457 4.655905 5.147113 5.755187 0.000000 2.507795 6.784502 6.896008 6.719202 4.939656 3.636003 6.162005 5.367377 3.661141 2.497547 1.401163 2.892616 6.501002 0.000000 4.172487 7.547546 6.933554 8.251897 6.138424 4.639941 6.922391 6.807151 3.857331 2.430112 2.772720 1.411597 6.983086 2.473458 0.000000 3.738681 7.688711 7.482333 7.958462 6.045368 4.619582 7.098963 6.555097 4.245577 2.827785 2.391192 2.473011 7.300330 1.414597 1.424333 0.000000 2.696492 2.623445 3.930050 2.784008 1.108703 2.134189 2.168702 2.181898 3.366572 4.324615 3.985670 5.718866 2.777197 5.142600 6.573376 6.336792 0.000000 4.150533 3.337831 2.602394 3.513587 2.199204 2.781209 1.103648 2.863831 2.980730 4.403460 4.919076 5.533449 2.128637 6.305575 6.785504 7.111487 3.095370 0.000000 4.612336 2.654690 3.155178 2.654355 2.154023 3.453985 1.107557 2.701383 4.173954 5.546841 5.717856 6.828521 2.135808 7.050511 7.975384 8.072130 2.487328 1.795200 0.000000 2.591872 5.026347 5.731962 2.100321 2.182249 2.685856 3.503469 1.104801 3.921689 4.516221 3.845616 5.861901 4.739959 4.747598 6.485190 6.021659 2.514466 3.829033 3.724178 0.000000 3.402916 4.977720 5.050832 2.095765 2.200091 2.790109 2.802628 1.106740 3.622859 4.542934 4.402632 5.800660 4.253159 5.529498 6.689570 6.577500 3.089823 2.648687 3.037840 1.775726 0.000000 3.361584 4.027498 2.764687 5.376686 3.085798 2.204298 2.951042 4.172475 1.088414 2.279690 3.362261 3.112086 2.939695 4.677082 4.470238 5.099322 3.858125 2.607113 4.045287 4.631777 3.972885 0.000000 4.512398 6.677760 5.474237 7.942051 5.667675 4.271311 5.968150 6.542193 3.010982 2.191574 3.449144 1.095033 5.843839 3.987607 2.184110 3.465930 6.289125 5.625827 7.069711 6.580837 6.268479 3.083069 0.000000 2.816318 7.200247 7.603665 6.756320 5.266233 4.162402 6.636726 5.515280 4.482453 3.487250 2.183998 3.986166 7.065278 1.093616 3.474274 2.199695 5.319333 6.886402 7.419132 4.722984 5.799815 5.545906 5.081179 0.000000 5.097571 4.784102 5.452524 1.018439 3.051869 4.393370 3.062012 2.139744 5.403979 6.546108 6.353690 7.887989 4.434357 7.501385 8.840892 8.675770 3.380538 3.330989 2.381169 2.993848 2.411432 5.563433 8.307011 7.627562 0.000000 4.584872 4.666707 5.939219 1.019413 2.949798 4.272181 3.580143 2.132595 5.546046 6.492186 5.973110 7.900509 4.748678 6.960511 8.675299 8.271503 2.755750 4.220682 3.055363 2.467724 3.003601 5.968222 8.498702 6.880139 1.721174 0.000000 5.267626 8.471329 7.706024 9.311354 7.185070 5.684969 7.887174 7.861460 4.797103 3.425925 3.868016 2.172266 7.875078 3.454071 1.095520 2.178098 7.637063 7.689330 8.958674 7.555946 7.688627 5.274804 2.511299 4.367709 9.872829 9.757327 0.000000 4.659961 8.688109 8.555611 8.849536 7.042673 5.653377 8.154589 7.473913 5.338638 3.922912 3.391194 3.455572 8.361163 2.172194 2.182507 1.095327 7.275495 8.186325 9.106136 6.848308 7.514550 6.192236 4.358082 2.531387 9.609652 9.119295 2.495045 0.000000 5.302922 0.995519 2.392943 5.677683 3.885156 4.337555 3.275147 5.336688 4.608473 5.692389 6.023515 6.698583 1.969370 7.216171 7.782070 8.008694 3.516553 4.080356 3.566595 5.950601 5.904880 4.401459 6.828903 7.680171 5.760345 5.638340 8.637012 8.989999 0.000000 C12H13NO3 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,12,14,9,7,8,10,5,11,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,15.1/rA:29OOO1NCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s5;s6;s9;s1s10;s10;s2s3s7;s11;s12;s14s15;s5;s7;s7;s8;s8;s9;s12;s14;s4;s4;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8563396 0.3079491 0.2494422 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= 7503 NPrTT= 38601 LenC2= 6801 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.38D-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= 182 182 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.242778169936 -744.201312478824 0.041465691113 -744.437054123112 -0.235741644288 -744.379534210749 0.057519912363 -744.532339104499 -0.152804893750 -744.554313966212 -0.021974861714 -744.555295156766 -0.000981190554 -744.555532718590 -0.000237561824 -744.555553456259 -0.000020737668 -744.555621508004 -0.000068051745 -744.555620794137 0.000000713867 -744.555621883762 -0.000001089625 -744.555621933494 -0.000000049732 -744.555621976552 -0.000000043058 -744.555621982874 -0.000000006322 -744.555621982989 -0.000000000115 -744.555621983013 -0.000000000024 -744.555621983010 0.000000000003 -744.555621983 18 7.410062331409e+02 -3.833706272263e+03 1.300345441110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 4.02D+02 9.63D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 1.06D+02 2.61D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 4.64D-01 8.18D-02. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 1.58D-04 8.80D-04. 62 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 3.09D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 3.31D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.10D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.075 14.365 139.506 -2.060 19.536 99.863 349.796 40.778 274.967 4.813 79.049 191.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492.200S Wed Jul 5 12:53:32 2017 -18.82025 -18.81587 -18.77248 -13.98266 -10.04460 -9.96428 -9.95725 -9.93275 -9.92889 -9.92697 -9.91555 -9.91104 -9.90824 -9.90774 -9.90535 -9.90434 -1.02136 -1.00720 -0.94127 -0.81125 -0.77781 -0.75219 -0.71869 -0.68124 -0.66684 -0.63848 -0.57879 -0.56710 -0.54186 -0.54109 -0.51298 -0.47045 -0.46545 -0.45120 -0.44011 -0.43390 -0.41666 -0.41101 -0.40372 -0.39242 -0.38833 -0.37696 -0.36936 -0.36179 -0.35595 -0.33746 -0.33237 -0.32744 -0.32213 -0.31385 -0.30175 -0.29572 -0.28109 -0.26055 -0.23790 -0.21317 -0.20132 -0.18149 -0.05966 -0.05150 -0.02522 0.01063 0.03172 0.05095 0.06856 0.08914 0.09599 0.10950 0.11552 0.12194 0.12751 0.13185 0.13439 0.13787 0.14188 0.14958 0.16157 0.16983 0.17417 0.18114 0.19364 0.20217 0.21055 0.22086 0.22507 0.23608 0.23843 0.25073 0.26644 0.27231 0.27546 0.29092 0.29929 0.30285 0.31480 0.32820 0.33183 0.33774 0.35286 0.35822 0.36561 0.37107 0.37448 0.38123 0.39298 0.39660 0.40319 0.40905 0.41308 0.41468 0.42550 0.43157 0.44877 0.46217 0.47021 0.47502 0.48344 0.49828 0.51053 0.52227 0.54234 0.56486 0.57344 0.58623 0.60200 0.61203 0.62655 0.63068 0.63518 0.67493 0.69439 0.70624 0.73188 0.73876 0.74544 0.75570 0.78303 0.80207 0.81611 0.82761 0.84231 0.89857 0.90413 0.91494 0.92418 0.94716 0.96163 0.97462 0.98567 0.99326 1.00656 1.01298 1.05812 1.08954 1.11365 1.13026 1.14305 1.15953 1.19100 1.20417 1.26279 1.28128 1.29432 1.33697 1.39596 1.45523 1.47543 1.60241 1.69220 1.79606 22.30316 22.40656 22.47086 22.52318 22.57032 22.58935 22.62130 22.62802 22.66888 22.67879 22.73947 22.78555 31.45658 41.44665 41.52882 41.55369 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 O N 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 -0.286652 -0.416940 -0.237706 -0.574475 -0.168953 0.359360 -0.505761 -0.427188 -0.513942 0.289814 0.152789 -0.420756 0.190102 -0.358651 -0.239172 -0.220657 0.250903 0.242133 0.232452 0.250371 0.215656 0.291504 0.246047 0.250989 0.282921 0.282061 0.224023 0.227536 0.382192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.286652 -0.034748 -0.237706 -0.009493 0.081950 0.359360 -0.031177 0.038840 -0.222438 0.289814 0.152789 -0.174709 0.190102 -0.107662 -0.015149 0.006880 0.00000 5.74780520e-01 2.20317022e-01 2.68115467e-01 2.05074707e+02 1.43651132e+01 1.39506331e+02 -2.05981923e+00 1.95363035e+01 9.98627883e+01 -5.0088 0.0005 0.0006 0.0008 4.2293 8.6543 32.7501 43.5715 55.9383 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 32.7275 43.5450 55.9252 69.2600 89.4355 128.5446 150.9206 182.6891 247.6593 256.9069 269.5504 314.0666 331.0404 342.9508 405.7391 423.0948 447.3765 478.4639 541.7562 550.0558 570.5398 601.3805 604.2628 625.7316 671.5655 700.0782 749.7983 753.1960 794.4588 813.1556 833.4301 853.0382 864.3184 866.6475 897.5002 937.7270 946.8395 970.1868 976.4449 1007.0563 1044.5566 1059.8267 1095.0754 1118.1035 1130.1654 1158.2367 1161.0489 1162.2295 1181.0026 1219.2502 1256.7305 1268.1175 1298.7757 1304.1487 1312.9983 1321.3663 1332.4817 1362.7829 1412.5770 1441.5848 1451.5911 1461.0609 1464.1051 1585.1869 1598.5231 1623.9814 1634.6135 1662.2419 2990.3376 2994.1241 3001.4188 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