Gaussian 09 GINC-KIMIK2026 CBGUSER 000285061 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3288.inp" -scrdir="/scratch/" chk=000285061.chk nprocshared=4 mem=7GB #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 000285061 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 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 6 8 5 28 10 29 9 15 6 10 17 18 19 8 9 11 12 13 20 21 14 22 15 23 16 24 16 25 26 27 1.4618 1.3703 1.4382 0.9813 1.4273 0.9872 1.396 1.3298 1.5351 1.5402 1.1173 1.1025 1.105 1.4414 1.4242 1.4243 1.3784 1.4309 1.1065 1.1063 1.3743 1.0911 1.4301 1.0818 1.3733 1.0914 1.4249 1.0886 1.0986 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 10 9 2 2 2 6 6 10 1 1 1 5 5 18 8 8 9 1 1 7 4 4 7 3 3 3 5 5 20 7 7 14 8 8 15 9 9 16 11 11 16 4 4 12 13 13 14 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 28 29 15 6 10 17 10 17 17 5 18 19 18 19 19 9 11 11 7 12 12 7 13 13 5 20 21 20 21 21 14 22 22 15 23 23 16 24 24 16 25 25 12 26 26 14 27 27 118.0978 110.3615 109.4662 118.4232 109.3771 103.4888 109.1005 112.627 110.738 111.217 102.4315 108.4119 109.3342 113.6565 111.922 110.6616 116.7283 123.7481 119.5236 112.864 126.0892 121.0467 122.1151 118.6091 119.2759 109.4205 109.7031 103.3555 111.0904 112.3708 110.6118 120.1052 118.3267 121.5679 117.6829 123.3531 118.964 119.7856 118.1601 122.0543 120.4107 120.8154 118.7739 124.0035 116.865 119.1315 120.8988 120.503 118.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 28 28 28 29 29 29 15 15 9 9 2 2 2 10 10 10 17 17 17 2 2 2 6 6 6 17 17 17 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 4 4 7 7 7 7 22 22 8 8 23 23 9 9 24 24 11 11 25 25 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 8 8 5 5 5 10 10 10 9 9 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 18 19 7 12 6 10 17 5 20 21 7 13 12 26 1 18 19 1 18 19 1 18 19 3 20 21 3 20 21 3 20 21 1 12 1 12 4 13 4 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 4 26 4 26 14 27 14 27 13 27 13 27 176.6549 -62.9184 57.806 179.3947 -0.7326 69.5794 -170.1712 -51.6871 -62.5301 59.579 177.5705 0.0519 -179.9122 -0.1099 179.9255 -97.6816 145.596 19.3297 147.832 31.1097 -95.1567 22.5881 -94.1343 139.5994 76.6575 -44.6161 -169.14 -165.3323 73.3942 -51.1298 -40.3496 -161.6231 73.853 179.6462 -0.2337 -0.4822 179.6379 0.1141 -179.9221 -179.7632 0.2006 179.9682 -0.1715 -0.1636 179.6967 -179.6783 0.2384 0.1848 -179.8986 179.8607 -0.0983 -0.1044 179.9366 0.0286 179.9524 -179.8271 0.0967 -0.0079 179.9559 -179.9284 0.0355 -0.0309 -179.9808 179.9264 -0.0235 0.0703 -179.9788 -179.8549 0.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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= 6682 LenP2D= 22235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00301 0.00643 0.00887 0.01056 0.01664 0.01704 0.01751 0.01884 0.01919 0.01954 0.01973 0.02023 0.02089 0.02094 0.02101 0.02126 0.02168 0.02243 0.02271 0.04302 0.05080 0.05376 0.05712 0.05980 0.06131 0.07759 0.10863 0.11703 0.13274 0.14094 0.15548 0.15997 0.15999 0.16001 0.16004 0.16018 0.16237 0.16909 0.18078 0.20453 0.21986 0.22286 0.22385 0.22533 0.23078 0.24328 0.24529 0.25025 0.25306 0.26909 0.29616 0.30703 0.32049 0.32995 0.33150 0.33193 0.33802 0.33838 0.34650 0.34689 0.34727 0.34958 0.35737 0.36591 0.37354 0.38028 0.39133 0.39761 0.40435 0.41358 0.41720 0.44700 0.45678 0.47666 0.48359 0.49185 0.49960 0.50956 0.52419 0.57140 RFO step: Lambda=-1.88151218D-07. 1 2 3 0.00144824 0.00000262 0.00000000 0.00000188 0.00000005 0.00000005 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 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 2.79559 2.64035 2.78802 1.87113 2.75660 1.87846 2.63474 2.54136 2.88604 2.90574 2.09692 2.09469 2.09363 2.72394 2.73701 2.70178 2.64525 2.70394 2.10121 2.08426 2.64222 2.06730 2.70485 2.06463 2.64106 2.06768 2.70317 2.07012 2.07271 2.07018 2.06158 1.89844 1.85763 2.04009 1.92844 1.82138 1.91500 1.97160 1.91094 1.91456 1.83986 1.91612 1.91160 1.94539 1.92939 1.91985 2.04360 2.15097 2.08861 2.02018 2.17531 2.08770 2.14896 2.06108 2.07314 1.92377 1.93953 1.85269 1.90695 1.93263 1.90794 2.09713 2.07753 2.10850 2.06731 2.13768 2.07820 2.10489 2.04764 2.13066 2.10150 2.09414 2.08754 2.17870 2.02776 2.07673 2.10108 2.09474 2.08736 3.09992 -1.08591 1.02382 3.13630 -0.00319 1.01263 3.13684 -1.09605 -0.84043 1.27629 -2.93418 -0.00012 -3.14019 -0.00302 3.14001 -1.12730 3.07791 0.93691 3.12296 1.04498 -1.09602 0.98380 -1.09417 3.04801 0.97430 -1.16173 3.01906 3.06975 0.93372 -1.16868 -1.07630 3.07086 0.96846 3.13662 -0.00696 -0.00679 3.13281 0.00502 -3.13811 -3.13482 0.00524 3.13847 -0.01081 -0.00499 3.12892 -3.13951 0.00117 0.00426 -3.13824 3.13851 -0.00221 -0.00162 3.14084 0.00108 3.14007 -3.13268 0.00631 0.00096 3.14108 -3.13976 0.00037 -0.00228 -3.14147 3.13840 -0.00079 0.00260 -3.14138 -3.13640 0.00280 0.00001 0.00001 0.00005 -0.00003 0.00004 -0.00002 -0.00001 0.00005 0.00002 0.00001 -0.00003 0.00007 -0.00005 0.00001 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00005 -0.00002 0.00004 0.00007 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00004 -0.00005 0.00009 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 0.00001 0.00004 -0.00004 -0.00008 0.00002 0.00009 -0.00022 -0.00005 0.00006 -0.00004 0.00009 -0.00008 0.00002 -0.00004 0.00007 -0.00006 0.00003 -0.00004 0.00004 -0.00001 -0.00009 0.00001 0.00004 0.00001 -0.00008 0.00001 0.00000 -0.00001 -0.00024 -0.00014 -0.00018 -0.00007 -0.00010 0.00014 0.00011 -0.00003 -0.00003 -0.00007 0.00004 0.00001 -0.00001 -0.00006 0.00015 -0.00012 0.00003 -0.00006 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00003 0.00007 -0.00037 0.00013 0.00019 -0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00006 0.00005 0.00004 0.00002 -0.00005 -0.00002 -0.00004 0.00006 0.00045 0.00041 0.00026 -0.00009 -0.00007 0.00178 0.00177 0.00181 -0.00207 -0.00184 -0.00209 -0.00006 -0.00005 0.00010 -0.00003 -0.00016 -0.00016 -0.00008 -0.00025 -0.00025 -0.00016 -0.00011 -0.00011 -0.00003 0.00128 0.00109 0.00097 0.00123 0.00104 0.00091 0.00112 0.00093 0.00080 0.00010 0.00008 0.00009 0.00007 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00005 0.00001 0.00004 -0.00007 -0.00014 -0.00004 -0.00012 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00008 0.00002 0.00016 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00002 0.00004 -0.00003 0.00013 -0.00004 -0.00001 0.00005 0.00012 -0.00015 -0.00008 0.00020 -0.00016 0.00001 0.00010 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00027 0.00000 -0.00005 -0.00028 0.00032 0.00025 -0.00008 -0.00016 -0.00034 0.00005 0.00008 0.00027 -0.00013 0.00005 -0.00005 0.00012 -0.00006 0.00007 -0.00013 0.00007 0.00000 -0.00001 0.00001 -0.00031 0.00021 -0.00007 -0.00045 0.00056 0.00010 0.00006 0.00005 -0.00011 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00007 -0.00002 -0.00009 0.00011 0.00001 -0.00015 0.00013 0.00000 -0.00010 0.00010 -0.00060 -0.00045 -0.00030 -0.00127 -0.00150 -0.00118 -0.00108 -0.00126 -0.00161 -0.00226 -0.00206 0.00009 -0.00001 -0.00015 0.00014 0.00207 0.00206 0.00190 0.00229 0.00229 0.00212 0.00239 0.00238 0.00222 0.00266 0.00290 0.00271 0.00256 0.00280 0.00261 0.00251 0.00275 0.00256 -0.00026 -0.00004 -0.00023 -0.00002 0.00000 0.00010 -0.00003 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00024 0.00010 0.00000 -0.00013 -0.00001 0.00004 -0.00011 -0.00006 -0.00009 0.00000 -0.00006 0.00003 0.00010 -0.00019 0.00023 -0.00006 0.00005 0.00005 -0.00001 0.00000 0.00005 0.00005 -0.00003 -0.00004 0.00000 0.00010 0.00005 0.00001 0.00009 -0.00012 0.00001 0.00014 -0.00010 -0.00020 -0.00002 0.00016 -0.00007 -0.00007 0.00012 -0.00002 0.00004 -0.00003 0.00001 -0.00007 0.00006 -0.00001 -0.00009 0.00000 0.00006 0.00001 -0.00007 0.00001 0.00001 0.00000 -0.00026 -0.00007 0.00009 -0.00007 -0.00015 -0.00014 0.00043 0.00022 -0.00011 -0.00023 -0.00031 0.00006 0.00007 0.00021 0.00002 -0.00006 -0.00002 0.00006 -0.00003 0.00006 -0.00010 0.00004 0.00002 0.00002 -0.00004 -0.00029 0.00028 -0.00044 -0.00033 0.00075 0.00004 0.00004 0.00007 -0.00012 -0.00001 0.00001 0.00000 0.00006 0.00001 -0.00007 -0.00001 -0.00015 0.00016 0.00005 -0.00013 0.00008 -0.00002 -0.00014 0.00017 -0.00015 -0.00004 -0.00004 -0.00136 -0.00157 0.00059 0.00069 0.00055 -0.00368 -0.00410 -0.00415 0.00004 -0.00005 -0.00005 0.00011 0.00191 0.00190 0.00182 0.00205 0.00205 0.00196 0.00227 0.00227 0.00219 0.00394 0.00399 0.00368 0.00379 0.00384 0.00353 0.00363 0.00368 0.00337 -0.00016 0.00004 -0.00014 0.00005 -0.00003 0.00006 -0.00005 0.00004 0.00002 0.00003 0.00004 0.00004 0.00017 -0.00004 -0.00004 -0.00025 0.00001 0.00005 -0.00008 -0.00004 -0.00007 0.00000 -0.00008 -0.00001 0.00005 -0.00011 0.00025 0.00010 0.00004 0.00005 0.00000 0.00001 0.00003 0.00003 -0.00004 -0.00004 2.79559 2.64045 2.78807 1.87114 2.75669 1.87834 2.63476 2.54150 2.88594 2.90554 2.09690 2.09485 2.09355 2.72386 2.73713 2.70176 2.64529 2.70391 2.10122 2.08419 2.64228 2.06729 2.70476 2.06463 2.64112 2.06769 2.70310 2.07013 2.07272 2.07018 2.06132 1.89837 1.85772 2.04001 1.92829 1.82123 1.91543 1.97182 1.91083 1.91433 1.83956 1.91619 1.91167 1.94560 1.92941 1.91979 2.04358 2.15102 2.08858 2.02024 2.17521 2.08773 2.14898 2.06110 2.07310 1.92348 1.93981 1.85226 1.90662 1.93337 1.90798 2.09717 2.07760 2.10838 2.06729 2.13769 2.07820 2.10495 2.04765 2.13059 2.10149 2.09398 2.08771 2.17875 2.02763 2.07681 2.10106 2.09460 2.08752 3.09977 -1.08595 1.02379 3.13494 -0.00476 1.01323 3.13753 -1.09549 -0.84411 1.27220 -2.93833 -0.00008 -3.14024 -0.00306 3.14011 -1.12539 3.07982 0.93873 3.12501 1.04703 -1.09406 0.98608 -1.09191 3.05019 0.97824 -1.15774 3.02274 3.07354 0.93756 -1.16515 -1.07268 3.07453 0.97182 3.13646 -0.00692 -0.00693 3.13287 0.00498 -3.13805 -3.13487 0.00528 3.13849 -0.01079 -0.00495 3.12896 -3.13934 0.00113 0.00422 -3.13850 3.13852 -0.00217 -0.00171 3.14080 0.00101 3.14008 -3.13277 0.00630 0.00101 3.14098 -3.13951 0.00046 -0.00224 -3.14142 3.13840 -0.00078 0.00264 -3.14135 -3.13644 0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.008144 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.440130e-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 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 6 8 5 28 10 29 9 15 6 10 17 18 19 8 9 11 12 13 20 21 14 22 15 23 16 24 16 25 26 27 1.4794 1.3972 1.4754 0.9902 1.4587 0.994 1.3942 1.3448 1.5272 1.5377 1.1096 1.1085 1.1079 1.4414 1.4484 1.4297 1.3998 1.4309 1.1119 1.1029 1.3982 1.094 1.4313 1.0926 1.3976 1.0942 1.4305 1.0955 1.0968 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 5 10 9 2 2 2 6 6 10 1 1 1 5 5 18 8 8 9 1 1 7 4 4 7 3 3 3 5 5 20 7 7 14 8 8 15 9 9 16 11 11 16 4 4 12 13 13 14 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 28 29 15 6 10 17 10 17 17 5 18 19 18 19 19 9 11 11 7 12 12 7 13 13 5 20 21 20 21 21 14 22 22 15 23 23 16 24 24 16 25 25 12 26 26 14 27 27 118.1199 108.7726 106.4343 116.8884 110.4914 104.3573 109.7217 112.9642 109.4888 109.6963 105.4163 109.7859 109.5269 111.4624 110.546 109.9992 117.0898 123.2414 119.6687 115.7475 124.6362 119.6162 123.1264 118.0912 118.7823 110.2237 111.1268 106.1516 109.2602 110.7315 109.3168 120.1566 119.0337 120.8082 118.448 122.4801 119.0719 120.6013 117.3209 122.0778 120.4071 119.9852 119.6075 124.83 116.1819 118.988 120.3832 120.0199 119.5968 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 6 6 28 28 28 29 29 29 15 15 9 9 2 2 2 10 10 10 17 17 17 2 2 2 6 6 6 17 17 17 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 4 4 7 7 7 7 22 22 8 8 23 23 9 9 24 24 11 11 25 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 8 8 5 5 5 10 10 10 9 9 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 18 19 7 12 6 10 17 5 20 21 7 13 12 26 1 18 19 1 18 19 1 18 19 3 20 21 3 20 21 3 20 21 1 12 1 12 4 13 4 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 4 26 4 26 14 27 14 27 13 27 13 177.6122 -62.2183 58.6607 179.6968 -0.1828 58.0196 179.728 -62.7988 -48.1531 73.1263 -168.116 -0.0069 -179.9195 -0.1729 179.9091 -64.5893 176.3513 53.6808 178.9324 59.873 -62.7975 56.3678 -62.6916 174.6379 55.8231 -66.5622 172.9793 175.8837 53.4984 -66.9602 -61.6676 175.9471 55.4885 179.7152 -0.3987 -0.3891 179.4969 0.2875 -179.8005 -179.612 0.3 179.8211 -0.6194 -0.2858 179.2737 -179.8806 0.0672 0.2441 -179.808 179.8234 -0.1268 -0.0931 179.9567 0.062 179.913 -179.4896 0.3615 0.0547 179.9707 -179.8949 0.021 -0.1308 -179.993 179.817 -0.0452 0.1492 -179.9881 -179.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.132226 0.000000 4.627122 2.902146 0.000000 4.181785 7.039152 8.728230 0.000000 2.336526 1.438201 2.423038 6.443376 0.000000 1.461781 2.426900 3.781205 5.111516 1.535070 0.000000 2.343108 5.285671 6.862900 2.467985 4.651312 3.702701 0.000000 1.370287 4.338404 5.940441 2.816563 3.642574 2.429256 1.441394 0.000000 3.641317 6.577888 8.219732 1.395979 5.976739 4.866551 1.424191 2.439772 0.000000 3.668716 2.339657 1.427262 7.609202 1.540194 2.558882 5.984819 4.881407 7.263404 0.000000 2.766196 5.326044 6.732687 3.753826 4.742518 4.225997 1.424293 2.527300 2.460916 6.124027 0.000000 2.450029 4.999506 6.615642 2.437280 4.353557 2.876073 2.454945 1.378353 2.794295 5.373269 3.776019 0.000000 4.806568 7.669538 9.273263 2.430844 7.105614 6.140496 2.463479 3.756818 1.430860 8.437033 2.825785 4.225089 0.000000 4.139907 6.590875 7.952326 4.211518 6.065508 5.600195 2.425057 3.767403 2.815890 7.438887 1.374291 4.879356 2.434352 0.000000 3.708950 6.364071 8.027433 1.329759 5.761625 4.302643 2.786292 2.403426 2.341828 6.795083 4.208969 1.430072 3.640025 5.001557 0.000000 4.989957 7.665406 9.149242 3.685210 7.132522 6.428911 2.809972 4.249512 2.426042 8.501724 2.429286 5.057758 1.373328 1.424882 4.767137 0.000000 2.327433 2.090069 2.571348 6.483431 1.117289 2.195314 4.398195 3.689189 5.799412 2.205919 4.180490 4.675886 6.772060 5.418991 6.005750 6.606842 0.000000 2.090570 3.338686 3.989410 5.153248 2.220419 1.102542 4.042340 2.726367 5.069602 2.680959 4.702446 2.868856 6.384433 6.048768 4.239954 6.778613 2.809880 0.000000 2.104139 2.479188 4.400311 5.108259 2.200920 1.105004 4.043609 2.705744 5.051860 3.128318 4.735753 2.801565 6.378426 6.082635 4.174595 6.794121 3.043820 1.815597 0.000000 4.258614 2.477188 2.079968 8.001531 2.196133 2.938179 6.591114 5.366608 7.801475 1.106488 6.872896 5.647486 9.048931 8.218576 7.063427 9.217777 3.111228 3.060675 3.137138 0.000000 3.835721 3.329772 1.997575 7.518542 2.212004 2.783284 6.024105 4.916730 7.234660 1.106254 6.238443 5.316899 8.417111 7.537111 6.687744 8.536268 2.671085 2.464748 3.517576 1.819323 0.000000 2.421912 4.557114 5.811015 4.629118 3.979197 3.785218 2.166529 2.753081 3.439254 5.349105 1.091087 4.123207 3.916743 2.156182 4.855228 3.430826 3.272421 4.360900 4.414949 6.159525 5.539679 0.000000 2.787759 4.776660 6.300355 3.387504 4.159505 2.627808 3.457311 2.170233 3.874068 4.954032 4.690235 1.081842 5.304387 5.874148 2.171151 6.128218 4.715056 2.449267 2.350259 5.055044 4.879503 4.870322 0.000000 5.763995 8.642825 10.286035 2.627586 8.088229 7.032951 3.441189 4.609422 2.170803 9.394769 3.916949 4.830210 1.091364 3.437665 3.952605 2.160556 7.809688 7.212992 7.197079 9.964373 9.340160 5.007784 5.877954 0.000000 4.808575 6.940730 8.144565 5.299456 6.468275 6.236927 3.420457 4.667717 3.904140 7.813649 2.146285 5.864979 3.404764 1.088611 6.073327 2.169944 5.684943 6.735431 6.783181 8.653883 7.952258 2.503157 6.819475 4.320812 0.000000 4.621123 7.062448 8.703160 2.072549 6.493349 4.978596 3.884805 3.397134 3.328279 7.396245 5.307061 2.186697 4.502535 6.065198 1.098590 5.723866 6.859701 4.796305 4.715536 7.543504 7.245299 5.942214 2.488811 4.612806 7.144200 0.000000 6.050447 8.646785 10.092910 4.572063 8.141966 7.498147 3.900337 5.340203 3.423030 9.511789 3.402267 6.124379 2.143914 2.169752 5.740125 1.090730 7.557541 7.851341 7.869965 10.254177 9.546407 4.315766 7.199722 2.506219 2.470986 6.640979 0.000000 2.962917 0.981321 3.708665 6.674114 2.003382 2.693153 4.838933 4.077206 6.115074 3.221768 4.781910 4.863465 7.115050 5.975331 6.136568 7.047468 2.314913 3.747075 2.666295 3.443568 4.135862 4.042039 4.817604 8.092727 6.298636 6.904620 7.994190 0.000000 4.897173 2.586024 0.987184 9.053610 2.621904 4.097099 7.124558 6.241584 8.503764 1.987634 6.926078 6.961580 9.528199 8.120736 8.377643 9.354172 2.787598 4.522015 4.556033 2.345942 2.841454 5.965931 6.666212 10.556390 8.262576 9.073057 10.280100 3.339701 0.000000 1.0930006 0.2487324 0.2125608 -9.97193 -9.96869 -9.95142 -9.94251 -9.94084 -9.92445 -9.91640 -9.91174 -9.91130 -9.91089 -9.90620 -1.00886 -0.96445 -0.93608 -0.86852 -0.78290 -0.75057 -0.70999 -0.69201 -0.68074 -0.64433 -0.58484 -0.58096 -0.56214 -0.54464 -0.51006 -0.48746 -0.47949 -0.47392 -0.45879 -0.44414 -0.42305 -0.41523 -0.40239 -0.39411 -0.38719 -0.38214 -0.38018 -0.37418 -0.37023 -0.33204 -0.32502 -0.31449 -0.31001 -0.30647 -0.30118 -0.27675 -0.24939 -0.24259 -0.23607 -0.22166 -0.20750 -0.19995 -0.07782 -0.05177 -0.01493 0.02392 0.03095 0.04169 0.05544 0.08090 0.08641 0.10102 0.10814 0.11478 0.13040 0.13487 0.13523 0.14241 0.15176 0.15521 0.15774 0.17175 0.17850 0.18848 0.19797 0.20048 0.21457 0.22058 0.23310 0.24155 0.24714 0.24783 0.26706 0.27620 0.27723 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0.91752 0.81975 0.07283 0.04990 0.29082 1.17438 0.81401 0.75750 0.52256 0.93948 0.93132 0.75023 0.17711 0.01826 0.22356 1.17438 0.81411 0.75483 0.52519 0.91815 0.94781 0.75626 -0.04870 0.16008 0.24066 1.17442 0.81411 0.76760 0.50989 0.88900 0.94958 0.74756 0.17151 0.14189 0.21679 1.17439 0.81413 0.75687 0.52086 0.92937 0.93783 0.75203 0.05857 0.02586 0.24145 0.50589 0.25071 0.51496 0.26449 0.51086 0.24850 0.51295 0.27889 0.51433 0.27750 0.51488 0.22541 0.51829 0.23397 0.51292 0.22231 0.51885 0.24723 0.51609 0.24698 0.51797 0.24815 0.48986 0.15113 0.48581 0.16088 1.1274 0.0516 -1.2542 1.6872 -108.1084 -84.6769 -96.8067 -12.5928 -4.8854 -5.3054 -11.5778 11.8538 -0.2760 -12.5928 -4.8854 -5.3054 -92.0723 -3.7381 -25.3606 -6.5465 15.5668 -45.4603 -3.0277 -4.8194 -10.4814 -19.9480 -5364.7213 -1048.0182 -225.1579 -169.4362 -269.0388 31.0154 20.5649 -48.5949 30.8364 -1013.3150 -982.1511 -260.2708 -86.6500 -28.0894 26.1163 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:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862011 0.000000 4.847810 2.741483 0.000000 4.264361 6.919862 8.974801 0.000000 2.392097 1.475359 2.458257 6.548822 0.000000 1.479364 2.467112 3.827333 5.176062 1.527225 0.000000 2.404117 4.994350 7.224225 2.499762 4.781871 3.765350 0.000000 1.397215 4.143158 6.162674 2.869058 3.712528 2.467621 1.441446 0.000000 3.718224 6.345886 8.563699 1.394247 6.107958 4.932655 1.448363 2.465153 0.000000 3.798463 2.380363 1.458730 7.726330 1.537652 2.555236 6.200448 4.999662 7.454534 0.000000 2.832839 4.926082 7.234422 3.784486 4.926347 4.311996 1.429720 2.526117 2.488340 6.448671 0.000000 2.476876 4.963996 6.712878 2.460921 4.382948 2.894117 2.455913 1.399806 2.793733 5.382940 3.785439 0.000000 4.881999 7.373339 9.691237 2.422821 7.256795 6.210719 2.478059 3.774016 1.430861 8.676303 2.845018 4.224588 0.000000 4.230556 6.186590 8.529494 4.242858 6.282087 5.709861 2.451034 3.790744 2.849482 7.813430 1.398202 4.905776 2.453926 0.000000 3.750870 6.309911 8.143635 1.344831 5.802114 4.324008 2.793997 2.432506 2.334196 6.809519 4.221693 1.431345 3.636246 5.026219 0.000000 5.083969 7.307810 9.677780 3.708465 7.330763 6.530574 2.840459 4.280562 2.456950 8.831199 2.454752 5.082868 1.397587 1.430456 4.790633 0.000000 2.592842 2.124354 2.728425 6.776104 1.109640 2.166674 4.817287 3.940183 6.195241 2.178485 4.750497 4.786354 7.238513 6.040829 6.157720 7.175811 0.000000 2.127765 3.437827 4.190690 5.215266 2.190872 1.108462 4.115684 2.779214 5.139268 2.831472 4.803224 2.885590 6.460673 6.173202 4.255296 6.891898 2.544034 0.000000 2.124057 2.684218 4.147449 5.169493 2.178879 1.107900 4.098038 2.749820 5.108226 2.840421 4.807446 2.831143 6.435672 6.175863 4.200718 6.880615 3.091665 1.815529 0.000000 4.103249 2.665574 2.129194 7.721478 2.174547 2.752192 6.431951 5.148821 7.589761 1.111911 6.834051 5.327029 8.868767 8.212132 6.713433 9.137882 3.093892 3.100970 2.582455 0.000000 4.174535 3.360885 2.059005 7.893576 2.186674 2.876855 6.518668 5.272850 7.711398 1.102943 6.853531 5.521858 8.966060 8.222105 6.917532 9.187428 2.496771 2.712387 3.302391 1.806703 0.000000 2.493588 4.121492 6.371654 4.673785 4.196573 3.893982 2.181520 2.762083 3.474954 5.733294 1.093969 4.150881 3.938938 2.172222 4.883228 3.452385 3.918068 4.485343 4.509177 6.218039 6.191518 0.000000 2.789969 4.851896 6.261497 3.419550 4.129145 2.608802 3.466051 2.189907 3.884023 4.851783 4.706636 1.092555 5.314560 5.910017 2.182239 6.163718 4.675750 2.418072 2.351044 4.670509 4.906922 4.903843 0.000000 5.835979 8.371018 10.674394 2.602385 8.225834 7.093499 3.455953 4.627137 2.163728 9.604154 3.938841 4.823704 1.094171 3.460078 3.940808 2.185106 8.245751 7.276087 7.244573 9.741866 9.859505 5.032675 5.881386 0.000000 4.888701 6.482693 8.781573 5.337954 6.693689 6.344983 3.445428 4.685767 3.944854 8.228747 2.164715 5.891900 3.439745 1.095459 6.102107 2.189660 6.345586 6.861258 6.874398 8.705451 8.676787 2.506005 6.854256 4.362074 0.000000 4.650809 7.071134 8.732169 2.076840 6.499944 4.979932 3.890805 3.422332 3.318348 7.338238 5.318139 2.184824 4.497665 6.088268 1.096831 5.746115 6.930583 4.784752 4.723704 7.134217 7.370645 5.968215 2.493781 4.598899 7.171958 0.000000 6.153337 8.282301 10.669650 4.585916 8.359562 7.609630 3.935883 5.376045 3.450147 9.872725 3.440489 6.150034 2.164561 2.189572 5.759723 1.095494 8.162195 7.973530 7.963500 10.197836 10.237871 4.350688 7.236225 2.526836 2.512732 6.657757 0.000000 2.475278 0.990160 3.655247 6.389786 2.024188 2.631992 4.304206 3.682847 5.674692 3.259257 4.081080 4.695622 6.594870 5.283414 5.950026 6.434602 2.403518 3.667354 2.918872 3.565649 4.144907 3.262499 4.802570 7.615659 5.545929 6.808897 7.378760 0.000000 4.774739 2.228387 0.994039 8.938553 2.512980 3.941923 7.071249 6.113209 8.437840 1.984058 6.969977 6.778882 9.499022 8.216132 8.192045 9.404451 2.858170 4.537974 4.180157 2.448144 2.863128 6.069594 6.428888 10.503495 8.406562 8.843502 10.365669 3.113407 0.000000 1.1630636 0.2406677 0.2037240 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6659 LenP2D= 22123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.86D-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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.284391292887 -744.326783177471 -0.042391884584 -744.487043393983 -0.160260216511 -744.496617427210 -0.009574033227 -744.518194623742 -0.021577196532 -744.520905371412 -0.002710747670 -744.520997395152 -0.000092023740 -744.521014982962 -0.000017587810 -744.521017189024 -0.000002206062 -744.521092765765 -0.000075576741 -744.521092944932 -0.000000179167 -744.521092977538 -0.000000032606 -744.521093062141 -0.000000084602 -744.521093066106 -0.000000003966 -744.521093066296 -0.000000000190 -744.521093066310 -0.000000000014 -744.521093066330 -0.000000000021 -744.521093066 17 7.415969409209e+02 -3.809983025095e+03 1.288042834863e+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= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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. 4.43551529e-01 2.02824729e-02 -4.93449600e-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 0.004386890 0.003902312 -0.002289931 0.012760006 0.002882447 -0.022310687 0.018779774 0.019936407 0.002801568 -0.016300670 0.003923434 -0.000330192 0.003633006 -0.016995479 0.012045060 -0.000512985 0.009905794 0.004177183 0.002001956 -0.002617254 0.000386796 -0.007777860 0.018632798 -0.001842773 -0.009125308 -0.010092291 0.000772726 -0.008544749 0.000778243 0.007706140 0.018442957 -0.007786625 0.000423793 -0.006000551 -0.011686194 0.001020552 -0.002056303 -0.018647400 0.001453778 -0.011454019 0.010511006 -0.000847821 0.006000261 -0.004951813 0.000524270 -0.002260594 0.018489062 -0.001476286 0.001163435 -0.008496851 0.007024497 0.002052177 -0.002689846 0.002814894 0.004476221 -0.001608167 0.000256184 -0.006048995 -0.005940063 -0.001206972 -0.003741546 -0.003434544 -0.003615084 0.001332819 0.001570655 0.000016252 0.006092147 -0.004253389 0.000423909 -0.001002213 -0.001904972 0.000163335 0.001587259 0.004475557 -0.000299908 -0.000241572 0.000968585 -0.000085704 -0.003334512 0.001431489 -0.000097332 -0.004263099 0.003429778 -0.004800027 -0.000043932 0.000267321 -0.002808222 0.022310687 0.007635175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.534266965608 -744.534324123659 -0.000057158051 -744.534322740242 0.000001383416 -744.534325271822 -0.000002531580 -744.534484403436 -0.000159131613 -744.534484240049 0.000000163387 -744.534484605433 -0.000000365384 -744.534484737767 -0.000000132334 -744.534484746493 -0.000000008726 -744.534484746804 -0.000000000311 -744.534484746840 -0.000000000036 -744.534484746861 -0.000000000021 -744.534484747 12 7.409920292099e+02 -3.794255918473e+03 1.280399745553e+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= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13231 0.85938 0.94101 0.90791 0.96534 1.17119 1.29858 0.17062 0.38634 0.46222 1.13233 0.85953 0.94046 0.92118 1.13493 1.24920 1.05753 0.39080 0.45704 0.33903 1.13236 0.85949 0.94789 0.90451 1.14456 1.14570 1.14679 0.43024 0.37573 0.35246 1.15979 0.83026 0.88963 0.76432 1.12620 0.94645 0.84161 0.22356 -0.03118 0.27880 1.17444 0.81403 0.74370 0.55912 0.90356 0.89261 0.75364 0.08273 0.16745 0.03322 1.17440 0.81411 0.74642 0.62641 0.75163 0.86867 0.97210 0.02533 0.10441 0.21320 1.17429 0.81379 0.75034 0.47006 0.90294 0.92073 0.80299 -0.16595 -0.10021 0.22127 1.17445 0.81388 0.77783 0.28425 0.79369 0.93895 0.79865 -0.07650 -0.03018 0.18795 1.17440 0.81384 0.76483 0.40641 0.92524 0.86912 0.78046 0.01400 0.06486 0.21692 1.17439 0.81422 0.74277 0.60405 0.77998 0.84785 0.96610 0.06258 0.09335 0.21490 1.17437 0.81403 0.75211 0.54988 0.95028 0.90607 0.75949 0.14921 0.07033 0.23879 1.17428 0.81413 0.74387 0.53214 0.93115 0.90680 0.81428 0.07197 0.04149 0.28881 1.17441 0.81402 0.75729 0.53730 0.93502 0.92378 0.74802 0.16952 0.01709 0.22448 1.17441 0.81414 0.75493 0.53575 0.90989 0.93992 0.75362 -0.04350 0.15783 0.24136 1.17443 0.81411 0.76797 0.51300 0.88177 0.94872 0.74785 0.16582 0.14566 0.21810 1.17443 0.81415 0.75676 0.53384 0.92655 0.92509 0.74982 0.06594 0.02915 0.24254 0.51165 0.25420 0.51086 0.27288 0.51003 0.25888 0.51223 0.29749 0.51478 0.27729 0.51396 0.23439 0.51425 0.24440 0.51151 0.22533 0.51559 0.25378 0.51636 0.24517 0.51525 0.25205 0.48017 0.15080 0.47791 0.15961 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 -0.294882 -0.482025 -0.439722 -0.029452 -0.124491 -0.296688 0.209752 0.337008 -0.030062 -0.300181 -0.364570 -0.318901 -0.300917 -0.238364 -0.377432 -0.218258 0.234152 0.216261 0.231091 0.190283 0.207932 0.251653 0.241343 0.263156 0.230631 0.238468 0.232703 0.369025 0.362486 0.00000 -9.90567178e-02 4.93813273e-02 3.92597225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2518 0.1255 0.0998 0.2985 -118.7718 -83.2076 -96.4266 -13.2285 0.5062 -4.3515 -19.3031 16.2610 3.0420 -13.2285 0.5062 -4.3515 -204.6943 -3.3687 -11.4761 -1.0740 11.9740 -31.4106 6.0017 -5.5370 -8.0749 -7.0037 -6426.9608 -1034.2637 -205.1930 -151.7928 -213.4645 64.7787 63.5138 -53.2080 95.5193 -1030.6937 -939.2921 -241.2243 -30.2365 -21.4627 41.2447 0 -744.5344847 4.881E-9 3.192E-5 -14.3513755,12.0896874,2.2616881,-9.8350401,0.3763789,-3.2352186 C01 [X(C12H13N1O3)] -0.0990567 0.0493813 0.0392597 @ 0.000028426 0.000001942 -0.000028797 -0.000072243 -0.000029901 -0.000064304 -0.000012059 0.000090759 0.000025276 -0.000046718 0.000021314 -0.000007339 0.000035461 0.000070641 0.000028702 -0.000030215 -0.000029115 -0.000088671 0.000069838 0.000021089 0.000008362 -0.000047689 -0.000008436 0.000015977 -0.000035763 -0.000032972 0.000007231 -0.000015062 -0.000033623 0.000044068 -0.000017691 -0.000016512 -0.000001023 0.000015033 0.000004318 -0.000006994 -0.000006202 -0.000017662 -0.000002490 -0.000026292 0.000014191 -0.000000792 0.000093406 -0.000014655 0.000010046 0.000014831 0.000018030 -0.000003683 0.000006885 -0.000045362 0.000006484 -0.000018785 -0.000017916 0.000063230 0.000022060 0.000029047 0.000046794 -0.000045871 0.000019026 -0.000017266 0.000065602 -0.000014023 -0.000026071 -0.000010036 0.000010150 -0.000003759 -0.000001948 0.000004403 -0.000000942 -0.000004959 0.000006199 -0.000001179 0.000016245 -0.000006173 -0.000001692 -0.000022030 -0.000000548 0.000000433 -0.000014348 -0.000021792 0.000000847 0.000040547 0.000004679 -0.000005598 0.000019576 -0.000027097 0.000003150 206.1332999999999 AuxInfo=1/0/N:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285061 EM64L-G09RevD.01 27-Mar-2018 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:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27574.inp" -scrdir="/scratch/" chk=000285061-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 000285061 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| 0.000137 0.000046 0.087316 0.032148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.3296301477 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:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862011 0.000000 4.847810 2.741483 0.000000 4.264361 6.919862 8.974801 0.000000 2.392097 1.475360 2.458257 6.548822 0.000000 1.479364 2.467113 3.827333 5.176062 1.527225 0.000000 2.404117 4.994351 7.224225 2.499762 4.781872 3.765350 0.000000 1.397215 4.143158 6.162674 2.869058 3.712528 2.467621 1.441446 0.000000 3.718224 6.345887 8.563699 1.394246 6.107958 4.932655 1.448363 2.465153 0.000000 3.798462 2.380364 1.458731 7.726330 1.537651 2.555235 6.200448 4.999661 7.454533 0.000000 2.832840 4.926083 7.234422 3.784485 4.926348 4.311996 1.429721 2.526117 2.488340 6.448671 0.000000 2.476876 4.963996 6.712878 2.460921 4.382948 2.894117 2.455913 1.399807 2.793733 5.382940 3.785440 0.000000 4.881999 7.373340 9.691237 2.422820 7.256795 6.210720 2.478059 3.774016 1.430861 8.676303 2.845018 4.224588 0.000000 4.230556 6.186591 8.529494 4.242857 6.282088 5.709861 2.451034 3.790744 2.849481 7.813430 1.398202 4.905776 2.453926 0.000000 3.750870 6.309911 8.143635 1.344831 5.802114 4.324008 2.793997 2.432506 2.334195 6.809519 4.221693 1.431345 3.636246 5.026218 0.000000 5.083970 7.307811 9.677780 3.708465 7.330764 6.530575 2.840459 4.280562 2.456951 8.831199 2.454752 5.082869 1.397588 1.430455 4.790633 0.000000 2.592841 2.124354 2.728426 6.776104 1.109640 2.166674 4.817287 3.940183 6.195241 2.178485 4.750497 4.786354 7.238514 6.040829 6.157720 7.175811 0.000000 2.127765 3.437828 4.190690 5.215266 2.190872 1.108462 4.115683 2.779214 5.139267 2.831472 4.803224 2.885589 6.460673 6.173202 4.255295 6.891898 2.544035 0.000000 2.124058 2.684219 4.147449 5.169493 2.178879 1.107900 4.098039 2.749820 5.108226 2.840421 4.807447 2.831143 6.435672 6.175863 4.200718 6.880616 3.091666 1.815528 0.000000 4.103248 2.665574 2.129194 7.721478 2.174547 2.752192 6.431951 5.148821 7.589761 1.111911 6.834051 5.327029 8.868767 8.212132 6.713433 9.137883 3.093892 3.100971 2.582455 0.000000 4.174535 3.360885 2.059005 7.893575 2.186674 2.876854 6.518667 5.272850 7.711397 1.102943 6.853531 5.521858 8.966060 8.222105 6.917531 9.187428 2.496771 2.712387 3.302391 1.806703 0.000000 2.493588 4.121492 6.371654 4.673784 4.196574 3.893982 2.181520 2.762083 3.474954 5.733293 1.093969 4.150881 3.938939 2.172222 4.883228 3.452386 3.918068 4.485343 4.509177 6.218039 6.191518 0.000000 2.789969 4.851896 6.261497 3.419550 4.129144 2.608802 3.466051 2.189907 3.884023 4.851782 4.706637 1.092555 5.314560 5.910016 2.182239 6.163719 4.675750 2.418071 2.351044 4.670509 4.906921 4.903843 0.000000 5.835979 8.371018 10.674394 2.602385 8.225834 7.093499 3.455953 4.627137 2.163728 9.604154 3.938840 4.823704 1.094171 3.460077 3.940808 2.185106 8.245751 7.276086 7.244573 9.741865 9.859504 5.032675 5.881386 0.000000 4.888701 6.482693 8.781574 5.337954 6.693690 6.344984 3.445428 4.685767 3.944855 8.228747 2.164715 5.891900 3.439746 1.095460 6.102107 2.189660 6.345586 6.861258 6.874399 8.705451 8.676787 2.506005 6.854256 4.362074 0.000000 4.650809 7.071134 8.732169 2.076840 6.499943 4.979932 3.890805 3.422332 3.318347 7.338238 5.318139 2.184824 4.497665 6.088267 1.096831 5.746116 6.930583 4.784751 4.723703 7.134217 7.370644 5.968215 2.493781 4.598899 7.171958 0.000000 6.153337 8.282301 10.669650 4.585915 8.359563 7.609630 3.935883 5.376045 3.450147 9.872725 3.440489 6.150034 2.164561 2.189572 5.759723 1.095493 8.162195 7.973530 7.963500 10.197836 10.237871 4.350688 7.236225 2.526836 2.512732 6.657757 0.000000 2.475278 0.990160 3.655247 6.389786 2.024188 2.631992 4.304207 3.682846 5.674692 3.259257 4.081080 4.695622 6.594871 5.283415 5.950027 6.434603 2.403518 3.667354 2.918872 3.565648 4.144907 3.262498 4.802570 7.615658 5.545930 6.808896 7.378760 0.000000 4.774739 2.228386 0.994038 8.938553 2.512980 3.941922 7.071249 6.113209 8.437840 1.984057 6.969977 6.778882 9.499022 8.216132 8.192045 9.404451 2.858170 4.537974 4.180156 2.448143 2.863128 6.069594 6.428887 10.503495 8.406562 8.843501 10.365669 3.113407 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:14,16,11,13,12,15,10,6,5,7,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2/rA:29OOON2CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s1s5;;s1s7;s4s7;s3s5;s7;s8;s9;s11;s4s12;s13s14;s5;s6;s6;s10;s10;s11;s12;s13;s14;s15;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1630636 0.2406677 0.2037240 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= 6659 LenP2D= 22123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.86D-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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.312475405536 -744.342012398526 -0.029536992990 -744.495617637098 -0.153605238573 -744.499289339661 -0.003671702563 -744.531128181153 -0.031838841492 -744.534319606778 -0.003191425626 -744.534454405501 -0.000134798723 -744.534481654985 -0.000027249483 -744.534485179153 -0.000003524168 -744.534447923239 0.000037255914 -744.534448104543 -0.000000181304 -744.534448152987 -0.000000048444 -744.534448238245 -0.000000085258 -744.534448243983 -0.000000005739 -744.534448244246 -0.000000000263 -744.534448244255 -0.000000000008 -744.534448244270 -0.000000000015 -744.534448244 17 7.409921059933e+02 -3.794255787562e+03 1.280399603176e+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=154510310. 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= 4.27D+02 1.30D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 1.65D+02 2.60D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 7.42D-01 9.48D-02. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 3.18D-04 1.75D-03. 64 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 5.21D-08 2.45D-05. 10 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 6.23D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.62D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.707 16.005 173.477 -4.086 2.070 74.823 356.522 23.243 373.481 -10.536 8.943 119.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.400S 2018-03-27T14:53:07.000+02:00 -18.82430 -18.78154 -18.75771 -13.99869 -9.99372 -9.98124 -9.97504 -9.95617 -9.94915 -9.94569 -9.93336 -9.92425 -9.91938 -9.91888 -9.91838 -9.91232 -1.00118 -0.95376 -0.92255 -0.86937 -0.78082 -0.75171 -0.71771 -0.69264 -0.68043 -0.64437 -0.58688 -0.58268 -0.55976 -0.54621 -0.50597 -0.49177 -0.48244 -0.47723 -0.44799 -0.44555 -0.42303 -0.41971 -0.40457 -0.39647 -0.38598 -0.38240 -0.37911 -0.37422 -0.36919 -0.33498 -0.32688 -0.31960 -0.31088 -0.30915 -0.30801 -0.28175 -0.25169 -0.24561 -0.23863 -0.22048 -0.20987 -0.20864 -0.08580 -0.05774 -0.02162 0.00116 0.03243 0.04464 0.06161 0.07841 0.08441 0.09716 0.10748 0.11773 0.12065 0.12397 0.12917 0.13846 0.14320 0.14989 0.15767 0.16246 0.16908 0.18128 0.18785 0.19366 0.20320 0.20681 0.22444 0.23524 0.24087 0.24223 0.26036 0.26756 0.27321 0.27953 0.29057 0.29903 0.30397 0.31885 0.32603 0.33221 0.33529 0.34385 0.34575 0.34896 0.35638 0.36469 0.36714 0.37617 0.38754 0.38911 0.39798 0.40132 0.40760 0.41702 0.42607 0.44007 0.44212 0.44848 0.46308 0.48414 0.51553 0.52349 0.54331 0.54723 0.58559 0.61187 0.61684 0.62140 0.62806 0.64746 0.65826 0.66886 0.68637 0.70282 0.72806 0.74543 0.75832 0.78314 0.81852 0.83396 0.86057 0.86687 0.88192 0.88493 0.90783 0.93001 0.93825 0.94843 0.97547 0.98487 0.98739 1.00067 1.02343 1.04592 1.05941 1.06201 1.09243 1.12159 1.13221 1.13579 1.17064 1.19872 1.20518 1.25176 1.30068 1.32388 1.39664 1.45120 1.49110 1.63761 1.64832 1.77552 22.25914 22.44023 22.46828 22.52878 22.55627 22.56512 22.59859 22.60636 22.65897 22.67820 22.71815 22.77030 31.54752 41.46777 41.49236 41.53343 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 -0.294879 -0.482041 -0.439713 -0.029426 -0.124607 -0.296494 0.209723 0.336921 -0.030111 -0.300115 -0.364550 -0.318826 -0.300858 -0.238357 -0.377479 -0.218312 0.234194 0.216242 0.231039 0.190251 0.207917 0.251651 0.241338 0.263140 0.230645 0.238479 0.232718 0.369027 0.362483 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 -0.294879 -0.113014 -0.077230 -0.029426 0.109587 0.150786 0.209723 0.336921 -0.030111 0.098054 -0.112900 -0.077488 -0.037718 -0.007712 -0.139001 0.014406 0.00000 -1.00291020e-01 -3.66446750e-02 -4.90481123e-02 1.99707186e+02 1.60051176e+01 1.73477023e+02 -4.08560376e+00 2.06998253e+00 7.48229527e+01 -9.1605 -1.1068 -0.0008 -0.0003 -0.0002 3.8504 32.5321 42.8205 58.5725 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 32.4039 42.7326 58.5669 93.3290 124.0120 150.2367 176.6373 183.6828 215.5767 260.8938 278.7941 367.4568 386.7777 424.2289 460.5609 472.0830 481.6312 487.2571 501.0481 527.8157 535.8661 593.6143 615.4190 646.9194 722.6528 777.3420 789.3214 804.1869 822.5517 828.8565 841.0368 884.9415 922.6381 935.5329 942.8379 971.9741 995.1671 998.8804 1017.3041 1030.6435 1053.1257 1075.0418 1087.8415 1100.2777 1147.0432 1160.1232 1166.9667 1215.0407 1220.5344 1241.1800 1246.1408 1264.2352 1283.2935 1322.2695 1337.1381 1360.4663 1376.6809 1386.2474 1395.0705 1398.4654 1427.1233 1450.1083 1455.9963 1465.7356 1504.2569 1556.3361 1578.7054 1624.9870 2952.3655 2973.8490 2990.4377 3045.8094 3078.5142 3123.4686 3133.6271 3148.9038 3166.0467 3174.1252 3174.9012 3524.6361 3580.2196 6.0885 3.6636 5.9546 4.2057 3.0628 4.3825 4.6507 4.2651 5.2383 5.7831 3.2958 3.9270 1.1654 3.1205 2.7141 3.1579 5.1329 3.1521 1.3075 6.3586 4.5422 3.7440 5.4206 3.4365 5.7386 1.4125 2.7389 5.6224 2.1432 2.4475 3.3449 1.6220 1.4866 7.1383 1.4238 1.3664 4.2990 1.3272 2.4075 2.3100 2.5083 1.9842 2.9199 2.8819 1.5015 1.1866 1.1515 1.1448 1.9375 1.2537 2.0648 1.8736 1.3428 1.2833 4.0775 1.2621 1.5319 1.6151 2.2342 1.7951 2.7983 1.4303 1.7357 1.1005 3.8197 7.0673 6.7327 6.8693 1.0688 1.0562 1.0836 1.1071 1.0955 1.0901 1.0859 1.0898 1.0952 1.0952 1.0984 1.0650 1.0660 0.0038 0.0039 0.0120 0.0216 0.0278 0.0583 0.0855 0.0848 0.1434 0.2319 0.1509 0.3124 0.1027 0.3309 0.3392 0.4147 0.7015 0.4409 0.1934 1.0437 0.7685 0.7773 1.2096 0.8473 1.7657 0.5029 1.0054 2.1423 0.8544 0.9907 1.3940 0.7484 0.7456 3.6810 0.7457 0.7606 2.5085 0.7802 1.4680 1.4457 1.6391 1.3511 2.0358 2.0556 1.1639 0.9410 0.9240 0.9958 1.7006 1.1380 1.8892 1.7643 1.3029 1.3219 4.2953 1.3764 1.7106 1.8287 2.5620 2.0684 3.3579 1.7720 2.1680 1.3930 5.0925 10.0858 9.8865 10.6871 5.4888 5.5036 5.7091 6.0511 6.1169 6.2662 6.2824 6.3669 6.4679 6.5009 6.5236 7.7955 8.0505 1.9384 0.6232 2.1628 7.2800 1.3962 6.7917 4.7935 3.0017 2.1747 1.9832 6.7707 3.9774 170.3985 6.1153 6.6667 2.3951 11.8405 24.6010 172.4670 3.8065 13.1719 3.0421 4.1886 3.4363 26.4920 60.8993 11.4877 2.5401 15.2363 33.7909 59.7697 1.1132 6.1873 75.7459 0.6493 2.4715 52.7545 0.1688 20.5164 127.2135 35.1449 20.2222 51.6225 7.3674 6.4365 7.8265 10.5119 0.4912 0.1691 106.1896 83.9848 31.4837 26.0820 36.4861 19.8872 37.8674 10.1624 18.6572 55.8171 6.5422 35.1933 17.2115 3.5225 9.6186 106.7991 42.4432 72.9499 10.1286 44.1000 31.6216 37.9590 26.7348 36.9671 24.5638 3.4799 10.4105 14.9136 28.1653 6.4872 16.4909 11.5062 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 0.01 0.03 -0.26 -0.17 -0.02 -0.09 0.00 -0.01 0.29 0.02 -0.01 0.14 0.01 0.01 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