Gaussian 09 GINC-KIMIK2029 CBGUSER 000088800 EM64L-G09RevD.01 15-Jun-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 208.12929999999994 0 1 AuxInfo=1/0/N:11,15,16,7,12,8,14,9,10,13,6,4,5,1,2,3/E:(2,3)(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18185.inp" -scrdir="/scratch/" chk=000088800.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088800 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 14 14 15 15 15 16 16 16 9 10 13 9 13 25 10 13 26 7 8 9 10 11 17 18 12 19 20 21 22 23 14 24 15 16 27 28 29 30 31 32 1.2307 1.2307 1.2322 1.3869 1.3896 1.0162 1.3869 1.3897 1.0163 1.5356 1.5392 1.5254 1.5255 1.5133 1.0975 1.0962 1.4948 1.099 1.0942 1.0936 1.094 1.0959 1.3466 1.0881 1.5024 1.5055 1.0947 1.0947 1.0951 1.0924 1.0946 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 1 1 4 2 2 5 7 7 7 21 21 22 8 8 14 3 3 4 12 12 15 14 14 14 27 27 28 14 14 14 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 25 25 13 26 26 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 14 24 24 4 5 5 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 126.921 116.5346 116.3251 126.9194 116.5364 116.3272 109.2929 109.5298 109.5155 107.0256 107.0215 114.3121 111.0878 110.7926 112.3116 108.7151 107.1377 106.5906 110.6927 110.205 110.5075 107.3518 113.167 104.688 122.3126 122.8769 114.7115 122.3031 122.8846 114.7125 112.8358 112.515 109.4321 108.0857 106.7433 106.903 127.6005 116.1735 116.1487 122.4194 122.4108 115.1234 125.1441 120.4367 114.4168 110.3551 110.5036 111.5964 108.7503 107.7813 107.7465 113.8896 110.1735 110.1448 109.1273 105.4517 107.7947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 25 25 9 9 25 25 13 13 26 26 10 10 26 26 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 19 19 20 20 8 8 24 24 12 12 12 16 16 16 12 12 12 15 15 15 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 14 24 14 24 14 24 15 16 15 16 27 28 29 27 28 29 30 31 32 30 31 32 -169.2308 14.2923 5.1582 -171.3186 179.7311 2.1535 5.3318 -172.2458 169.2818 -14.2548 -5.1373 171.3261 -179.7516 -2.1737 -5.3223 172.2555 178.2971 57.3479 -61.7277 61.34 -59.6092 -178.6848 -64.7588 174.2919 55.2163 56.6397 175.2416 -69.537 175.1694 -66.2287 48.9927 -61.8709 56.731 171.9524 30.9317 -152.6137 -87.4441 89.0105 154.2434 -29.302 -30.9548 152.6049 87.411 -89.0294 -154.2741 29.2855 -62.2374 60.3909 179.0757 59.9267 -177.445 -58.7602 174.7578 -62.6139 56.0709 -117.7358 65.6076 121.9447 -54.7119 6.9426 -169.714 179.9975 0.5766 -3.3452 177.2339 121.5624 -118.1206 1.7487 -58.9859 61.3311 -178.7996 28.8976 -94.0944 147.1175 -150.5823 86.4256 -32.3625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7641 LenP2D= 25687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.59D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00156 0.00350 0.00446 0.00593 0.00660 0.00752 0.01353 0.01469 0.01674 0.01742 0.01849 0.01857 0.02813 0.03054 0.03387 0.03776 0.04017 0.04249 0.04752 0.04951 0.05510 0.05546 0.05791 0.05923 0.06851 0.07084 0.07282 0.07337 0.08267 0.08520 0.08783 0.12384 0.13034 0.14632 0.15791 0.15954 0.15976 0.15998 0.15999 0.16008 0.16017 0.16023 0.16064 0.16102 0.16285 0.16526 0.17319 0.20327 0.21923 0.22650 0.22949 0.23564 0.24270 0.24837 0.24994 0.25094 0.25309 0.25830 0.28888 0.29745 0.30068 0.31521 0.32134 0.32791 0.33773 0.33943 0.34024 0.34125 0.34184 0.34230 0.34245 0.34285 0.34322 0.34340 0.34532 0.34561 0.34855 0.35612 0.36632 0.44131 0.44946 0.44965 0.46410 0.47495 0.48033 0.56583 0.87440 0.90160 0.90792 RFO step: Lambda=-3.60949226D-07. 1 2 3 0.00197355 0.00000236 0.00000000 0.00000127 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.37792 2.37766 2.37325 2.66285 2.65719 1.93763 2.66869 2.65545 1.93776 2.93721 3.03404 2.90506 2.89941 2.91480 2.08843 2.08523 2.85388 2.09719 2.08534 2.08879 2.08868 2.08719 2.58155 2.07591 2.87366 2.86907 2.09414 2.09419 2.08455 2.08221 2.09380 2.09332 2.22273 2.04135 2.01844 2.22321 2.03834 2.01781 1.92243 1.92166 1.92686 1.82289 1.87208 1.99403 1.99069 1.87324 1.87083 1.91832 1.92278 1.88426 1.99634 1.88192 1.84497 1.91845 1.94618 1.87007 2.09198 2.14422 2.04514 2.08643 2.15581 2.03939 1.94913 1.94519 1.92017 1.89937 1.87371 1.87332 2.21349 2.01594 2.05366 2.14418 2.14615 1.99270 2.09778 2.18760 1.99778 1.93637 1.93518 1.95316 1.85895 1.88909 1.88766 1.98650 1.92830 1.92378 1.88123 1.88098 1.85781 -3.06780 0.13720 0.03249 -3.04569 3.14125 0.01772 0.04049 -3.08303 2.99449 -0.20481 -0.04850 3.03539 -3.10459 0.01891 -0.06061 3.06290 3.10260 0.97320 -1.04725 1.10143 -1.02797 -3.04842 -1.11631 3.03747 1.01702 0.95549 3.09513 -1.19244 3.01848 -1.12506 0.87056 -1.14217 0.99747 2.99308 0.72463 -2.48243 -1.33889 1.73724 2.90437 -0.30269 -0.69294 2.50887 1.40190 -1.67947 -2.86992 0.33189 -1.07060 1.05794 3.13376 1.03381 -3.12084 -1.04502 3.10802 -1.04663 1.02920 -2.06267 1.09378 2.10084 -1.02589 0.02956 -3.09718 -3.10769 0.02683 0.01876 -3.12990 2.09964 -2.12156 -0.01229 -1.03561 1.02637 3.13564 0.04395 -2.07526 2.15949 -3.10436 1.05961 -0.98881 -0.00009 -0.00008 -0.00008 -0.00003 0.00004 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00015 0.00005 0.00005 0.00008 -0.00001 -0.00001 -0.00009 0.00005 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00010 -0.00003 -0.00002 0.00004 0.00002 0.00000 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00007 0.00002 0.00002 -0.00004 -0.00005 -0.00003 0.00009 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00013 -0.00006 -0.00006 0.00000 -0.00005 0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00009 -0.00008 -0.00002 0.00001 -0.00006 -0.00002 0.00000 -0.00011 0.00100 -0.00013 -0.00011 0.00016 -0.00006 -0.00002 -0.00026 0.00005 -0.00007 0.00003 0.00002 0.00006 0.00000 0.00002 -0.00005 0.00012 -0.00004 -0.00010 0.00005 0.00001 0.00001 0.00006 0.00007 -0.00006 -0.00003 0.00005 -0.00010 0.00002 -0.00016 0.00004 0.00012 -0.00006 -0.00020 0.00022 -0.00004 0.00019 0.00037 -0.00010 -0.00027 -0.00014 -0.00010 -0.00035 -0.00019 0.00019 0.00040 0.00001 0.00003 0.00008 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0.00018 0.00010 0.00012 0.00007 0.00003 -0.00003 -0.00021 0.00004 0.00004 0.00000 0.00008 0.00005 -0.00003 0.00009 -0.00006 0.00013 -0.00005 0.00000 0.00007 0.00003 -0.00001 0.00008 0.00004 0.00008 -0.00012 0.00001 0.00010 -0.00011 0.00000 0.00014 -0.00014 0.00001 -0.00003 0.00003 0.00013 0.00028 -0.00011 0.00011 -0.00036 -0.00006 0.00002 0.00004 0.00003 -0.00023 0.00015 -0.00001 0.00006 0.00006 -0.00012 0.00008 0.00002 -0.00012 0.00012 0.00003 0.00001 -0.00006 -0.00006 -0.00005 0.00025 -0.00012 -0.00012 0.00001 0.00000 -0.00001 0.00022 -0.00012 -0.00009 -0.00010 0.00000 0.00006 0.00017 -0.00005 -0.00008 0.00002 -0.00009 0.00004 0.00017 -0.00013 0.00000 0.00018 0.00006 0.00013 0.00001 0.00014 0.00022 0.00019 0.00027 0.00000 -0.00033 0.00007 -0.00026 0.00001 -0.00008 -0.00005 -0.00014 0.00131 0.00087 0.00086 0.00122 0.00078 0.00077 0.00118 0.00075 0.00074 0.00012 -0.00012 -0.00010 0.00029 0.00004 0.00006 0.00031 0.00007 0.00009 -0.00053 -0.00041 -0.00060 -0.00048 -0.00059 -0.00047 0.00034 0.00068 0.00024 0.00058 0.00025 0.00059 -0.00046 -0.00043 -0.00047 0.00007 0.00010 0.00006 -0.00015 -0.00012 -0.00016 0.00242 0.00175 0.00252 0.00185 0.00259 0.00192 -0.00103 -0.00004 -0.00035 0.00064 -0.00020 -0.00005 -0.00011 -0.00109 -0.00094 -0.00100 -0.00271 -0.00288 -0.00284 -0.00177 -0.00194 -0.00190 -0.00012 -0.00013 -0.00012 -0.00006 0.00007 0.00004 -0.00004 0.00006 0.00003 -0.00017 0.00118 -0.00003 0.00001 0.00023 -0.00003 -0.00005 -0.00047 0.00009 -0.00004 0.00003 0.00010 0.00011 -0.00003 0.00011 -0.00011 0.00025 -0.00010 -0.00010 0.00012 0.00004 0.00000 0.00014 0.00011 0.00003 -0.00015 0.00006 0.00000 -0.00009 -0.00016 0.00018 -0.00002 -0.00005 -0.00023 0.00025 0.00009 0.00047 0.00026 0.00002 -0.00063 -0.00019 -0.00008 -0.00030 -0.00015 -0.00004 0.00055 0.00000 0.00009 0.00014 -0.00026 0.00015 0.00008 -0.00024 0.00044 0.00011 0.00013 -0.00022 -0.00031 -0.00020 0.00042 -0.00015 -0.00026 0.00001 0.00003 -0.00004 0.00057 -0.00027 -0.00030 -0.00003 -0.00028 0.00011 0.00047 -0.00013 -0.00012 0.00021 -0.00016 0.00025 0.00018 -0.00042 -0.00009 0.00009 0.00044 -0.00039 -0.00005 -0.00047 -0.00049 0.00000 -0.00002 -0.00027 -0.00047 0.00014 -0.00006 0.00050 0.00051 0.00010 0.00012 0.00041 0.00000 -0.00014 0.00046 0.00005 -0.00009 0.00002 -0.00040 -0.00053 0.00014 -0.00019 -0.00040 0.00024 -0.00009 -0.00029 0.00040 0.00007 -0.00014 -0.00034 -0.00070 -0.00021 -0.00057 -0.00004 -0.00040 0.00062 0.00082 0.00027 0.00048 0.00021 0.00041 -0.00030 -0.00019 -0.00028 0.00037 0.00049 0.00039 -0.00024 -0.00013 -0.00022 0.00302 0.00265 0.00351 0.00313 0.00318 0.00281 -0.00095 -0.00044 -0.00057 -0.00005 -0.00022 0.00016 -0.00011 -0.00068 -0.00030 -0.00057 -0.00083 -0.00109 -0.00104 -0.00034 -0.00060 -0.00055 2.37780 2.37754 2.37313 2.66279 2.65726 1.93767 2.66865 2.65551 1.93779 2.93704 3.03522 2.90503 2.89942 2.91503 2.08840 2.08518 2.85340 2.09728 2.08531 2.08882 2.08878 2.08730 2.58153 2.07602 2.87355 2.86932 2.09405 2.09409 2.08467 2.08225 2.09380 2.09346 2.22283 2.04137 2.01829 2.22328 2.03834 2.01771 1.92227 1.92184 1.92684 1.82284 1.87185 1.99429 1.99077 1.87371 1.87110 1.91834 1.92215 1.88406 1.99626 1.88161 1.84482 1.91841 1.94673 1.87007 2.09207 2.14437 2.04488 2.08658 2.15590 2.03914 1.94957 1.94530 1.92030 1.89915 1.87340 1.87311 2.21392 2.01579 2.05340 2.14419 2.14619 1.99266 2.09836 2.18733 1.99749 1.93633 1.93491 1.95327 1.85942 1.88896 1.88754 1.98672 1.92814 1.92403 1.88140 1.88056 1.85772 -3.06771 0.13764 0.03210 -3.04574 3.14078 0.01723 0.04049 -3.08305 2.99422 -0.20527 -0.04836 3.03533 -3.10409 0.01943 -0.06051 3.06301 3.10302 0.97320 -1.04739 1.10189 -1.02792 -3.04851 -1.11629 3.03708 1.01649 0.95563 3.09495 -1.19283 3.01873 -1.12514 0.87026 -1.14177 0.99754 2.99294 0.72429 -2.48313 -1.33910 1.73667 2.90433 -0.30309 -0.69232 2.50969 1.40218 -1.67900 -2.86971 0.33230 -1.07090 1.05775 3.13348 1.03418 -3.12035 -1.04463 3.10778 -1.04675 1.02897 -2.05965 1.09643 2.10435 -1.02276 0.03274 -3.09437 -3.10864 0.02640 0.01819 -3.12995 2.09942 -2.12140 -0.01240 -1.03630 1.02607 3.13507 0.04312 -2.07636 2.15846 -3.10469 1.05901 -0.98936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000032 0.009039 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.939755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 14 14 15 15 15 16 16 16 9 10 13 9 13 25 10 13 26 7 8 9 10 11 17 18 12 19 20 21 22 23 14 24 15 16 27 28 29 30 31 32 1.2583 1.2582 1.2559 1.4091 1.4061 1.0253 1.4122 1.4052 1.0254 1.5543 1.6055 1.5373 1.5343 1.5424 1.1052 1.1035 1.5102 1.1098 1.1035 1.1053 1.1053 1.1045 1.3661 1.0985 1.5207 1.5182 1.1082 1.1082 1.1031 1.1019 1.108 1.1077 -DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 1 1 4 2 2 5 7 7 7 21 21 22 8 8 14 3 3 4 12 12 15 14 14 14 27 27 28 14 14 14 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 25 25 13 26 26 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 14 24 24 4 5 5 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 127.3528 116.9605 115.6483 127.3808 116.7883 115.6118 110.1474 110.1031 110.4009 104.4438 107.2624 114.2496 114.058 107.3289 107.1908 109.9119 110.1673 107.9601 114.382 107.8261 105.7089 109.9188 111.5078 107.1472 119.8614 122.855 117.1777 119.5438 123.519 116.8483 111.6768 111.4509 110.0178 108.8258 107.3558 107.3331 126.8239 115.5049 117.6661 122.8527 122.9656 114.1732 120.1941 125.3402 114.4645 110.9457 110.8777 111.9079 106.5099 108.237 108.1549 113.8181 110.4833 110.2244 107.7863 107.7723 106.4448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 25 25 9 9 25 25 13 13 26 26 10 10 26 26 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 19 19 20 20 8 8 24 24 12 12 12 16 16 16 12 12 12 15 15 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 4 1 4 1 4 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 14 24 14 24 14 24 15 16 15 16 27 28 29 27 28 29 30 31 32 30 31 -175.7719 7.8612 1.8617 -174.5052 179.9803 1.0155 2.32 -176.6448 171.5716 -11.7345 -2.7788 173.9151 -177.8798 1.0837 -3.4725 175.4911 177.766 55.7601 -60.0031 63.1074 -58.8985 -174.6616 -63.9598 174.0343 58.2712 54.7457 177.3381 -68.3216 172.9464 -64.4611 49.8792 -65.4417 57.1508 171.491 41.5183 -142.2326 -76.7127 99.5364 166.4079 -17.343 -39.7027 143.7475 80.3232 -96.2267 -164.4342 19.0159 -61.3409 60.6153 179.5512 59.2329 -178.8109 -59.875 178.0765 -59.9673 58.9686 -118.1822 62.6691 120.3693 -58.7794 1.6934 -177.4553 -178.0574 1.5375 1.075 -179.3301 120.3007 -121.5565 -0.704 -59.3362 58.8065 179.659 2.5182 -118.9039 123.7299 -177.8665 60.7114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:11,15,16,7,12,8,14,9,10,13,6,4,5,1,2,3/E:(2,3)(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695805 0.000000 4.588733 4.588647 0.000000 2.294123 4.034563 2.298974 0.000000 4.034485 2.293984 2.298974 2.345648 0.000000 2.424842 2.424996 4.115587 2.453413 2.453503 0.000000 2.814909 2.814923 5.495247 3.711723 3.711591 1.535620 0.000000 3.176543 3.176346 4.663582 3.197163 3.197370 1.539197 2.507814 0.000000 1.230737 3.681249 3.596040 1.386895 2.817069 1.525421 2.500240 2.463935 0.000000 3.681146 1.230709 3.596038 2.817094 1.386883 1.525522 2.500103 2.463951 2.563252 0.000000 3.144813 3.207165 5.669750 4.004628 4.028896 2.514074 1.513330 3.860841 2.970149 3.006059 0.000000 4.496903 3.041466 5.714596 4.542638 3.893245 2.495904 2.908000 1.494797 3.803676 2.912018 4.323828 0.000000 3.588608 3.588643 1.232212 1.389599 1.389705 2.889060 4.266031 3.567641 2.483925 2.483992 4.522469 4.648223 0.000000 5.275600 4.133065 7.032265 5.717586 5.227237 3.580929 3.547397 2.550341 4.819548 4.166681 4.999753 1.346632 5.954954 0.000000 6.700478 4.770032 8.171162 7.055466 6.222694 4.841836 4.647229 3.946926 6.198677 5.132022 5.963347 2.529806 7.130816 1.502415 0.000000 5.112788 5.263473 7.680238 6.044563 6.109088 4.084873 3.878586 3.023541 4.995514 5.080330 5.337738 2.476732 6.584532 1.505544 2.528630 0.000000 2.617401 3.868190 6.137735 4.111218 4.577506 2.181546 1.097487 2.734592 2.749019 3.461870 2.135523 3.224974 4.920827 3.558734 4.751115 3.443592 0.000000 3.884148 2.587970 6.134485 4.583875 4.101295 2.199534 1.096206 2.792229 3.474286 2.736923 2.114120 2.587599 4.918850 3.026409 3.857723 3.608521 1.758743 0.000000 3.621461 3.508654 4.052872 2.998881 2.931596 2.178399 3.468430 1.099006 2.752014 2.671282 4.679726 2.102883 3.132994 3.227209 4.516797 3.775778 3.768239 3.778687 0.000000 2.913796 4.183961 5.256364 3.505469 4.098042 2.178607 2.831383 1.094164 2.613232 3.427970 4.204541 2.172212 4.198059 2.750444 4.249682 2.632965 2.617306 3.256059 1.736320 0.000000 2.577630 3.946025 5.429910 3.628576 4.197916 2.815091 2.184186 4.217070 2.665657 3.460762 1.093593 4.981896 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2.184111 2.654605 4.935455 3.192067 4.045895 3.841520 1.786350 0.000000 3.483204 3.496250 4.387272 3.145356 3.109171 2.213668 3.532564 1.109785 2.720159 2.710432 4.798346 2.157391 3.391397 3.281230 4.539365 3.911578 3.763784 3.763285 0.000000 2.704774 4.196432 5.522478 3.620548 4.229887 2.180580 2.839821 1.103517 2.557428 3.452791 4.250208 2.172664 4.395476 2.734564 4.244864 2.727461 2.548268 3.202986 1.780871 0.000000 2.891684 4.138665 5.365594 3.628542 4.207654 2.889634 2.204634 4.346681 2.794868 3.544386 1.105340 5.167050 4.324077 5.913510 7.046584 6.127685 2.541309 3.112710 5.034658 4.443945 0.000000 4.123661 2.891180 5.349737 4.158624 3.653570 2.880570 2.201753 4.363737 3.517537 2.801720 1.105284 4.790366 4.308190 5.642369 6.495501 6.262571 3.109961 2.545557 5.028467 4.848682 1.797750 0.000000 4.195439 4.190299 6.756126 5.105690 5.131430 3.544114 2.182975 4.772932 4.083926 4.089914 1.104493 5.095089 5.636341 5.566382 6.421679 5.827073 2.519934 2.517139 5.680411 4.922713 1.780463 1.780158 0.000000 5.161339 2.595872 5.975336 5.015858 3.899923 2.965052 3.478341 2.217243 4.348656 2.863418 4.770449 1.098525 4.918925 2.113429 2.663024 3.532238 3.980358 2.910337 2.564183 3.126098 5.507278 4.783696 5.370033 0.000000 2.507015 5.112874 2.534917 1.025350 3.278130 3.439509 4.551102 4.165268 2.084964 3.866646 4.747133 5.619689 2.068010 6.713336 8.098927 6.941910 4.764393 5.477056 3.887916 4.230626 4.144667 4.942511 5.765966 5.962614 0.000000 5.116194 2.501669 2.535817 3.277612 1.025418 3.434361 4.560833 4.187932 3.864709 2.085935 4.782673 4.768839 2.066838 6.122892 6.929048 7.177352 5.484726 4.765474 3.847846 5.127310 4.997799 4.178936 5.796136 4.278961 4.107097 0.000000 7.363053 5.901639 9.195075 7.936915 7.282930 5.804932 5.810691 4.592408 7.004269 6.204980 7.235256 3.237069 8.134086 2.178382 1.108174 2.828784 5.749536 5.085832 5.034248 4.776159 8.011009 7.547267 7.458065 3.441381 8.746905 7.702753 0.000000 7.050615 5.393539 9.236307 7.823067 7.129016 5.417880 4.977527 4.613049 6.736666 5.850057 6.229069 3.243432 8.076304 2.177543 1.108199 2.823728 4.937493 4.091926 5.361890 4.814857 7.114432 6.555494 6.239306 3.443487 8.685743 7.580673 1.775992 0.000000 7.015384 4.472470 8.276250 7.250534 6.162201 5.008707 5.006222 4.132534 6.416236 5.043407 6.281128 2.624068 7.223790 2.186561 1.103097 3.513481 5.272858 4.122282 4.600852 4.683168 7.171735 6.369085 6.547859 2.307410 8.173475 6.442260 1.791642 1.790734 0.000000 4.163370 5.499797 7.529062 5.571035 6.083918 3.826208 3.766483 2.764341 4.367358 5.079439 5.207932 2.755856 6.382402 2.206878 3.527608 1.101858 3.092466 3.780863 3.527018 2.011078 5.551614 5.965807 5.511998 3.842383 6.121409 6.925391 3.855947 3.834576 4.374916 0.000000 5.880787 6.383545 8.756971 7.031245 7.208532 5.204168 5.200831 3.883511 5.941954 6.194429 6.691055 3.272086 7.658042 2.170262 2.831510 1.107989 4.682605 4.915431 4.432886 3.422905 7.178169 7.334527 6.932553 4.162959 7.626836 7.918339 2.654129 3.197254 3.840277 1.785382 0.000000 5.541419 5.937025 8.843217 6.951919 7.087817 4.809716 4.288155 3.945099 5.675001 5.870212 5.625419 3.294268 7.639456 2.166788 2.796481 1.107739 3.685947 3.903036 4.836872 3.523694 6.206579 6.342032 5.633404 4.171689 7.609579 7.829635 3.151890 2.610091 3.811128 1.785021 1.774723 0.000000 0.8187759 0.3236379 0.3048068 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= 190 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7595 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.81D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.495889551778 -762.619996519759 -0.124106967981 -762.802429575131 -0.182433055372 -761.796074945020 1.006354630111 -762.934470409419 -1.138395464399 -762.992131065421 -0.057660656003 -763.006502538285 -0.014371472864 -763.007039402995 -0.000536864711 -763.007083627801 -0.000044224805 -763.007057160392 0.000026467409 -763.007056353840 0.000000806552 -763.007057652606 -0.000001298766 -763.007057709576 -0.000000056971 -763.007057732446 -0.000000022870 -763.007057735108 -0.000000002661 -763.007057735225 -0.000000000117 -763.007057735266 -0.000000000041 -763.007057735247 0.000000000019 -763.007057735 18 7.604181273096e+02 -4.115492187728e+03 1.424751394816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81198020e-01 1.06443499e-01 -3.01225186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000779990 -0.035466509 -0.013173377 -0.013912758 0.019331596 0.028960658 0.029846171 0.017664926 -0.011329428 0.004707092 -0.005732295 -0.005836171 0.000380191 0.008695685 0.003669862 -0.002510238 -0.011777412 0.011753010 0.000087366 -0.005157569 0.006143149 -0.007291045 0.014820664 -0.015000390 -0.010640845 0.025977044 0.012961523 0.005171172 -0.022318712 -0.019994721 0.004166332 -0.010706772 0.012007046 -0.004110158 0.015836210 0.001129562 -0.010697141 -0.006329538 0.004410870 -0.003952749 -0.015634143 -0.006059607 0.009077082 0.008218753 0.001241804 -0.007285054 -0.006209549 0.003542243 -0.000082991 -0.001532957 -0.006933609 -0.001921895 0.008429003 -0.004091716 0.006476642 0.004551275 -0.004110631 -0.002641542 -0.007330919 0.000703320 0.004600210 -0.004358590 -0.003291506 0.001553593 0.005890498 0.003988874 -0.001966149 -0.004030067 0.005067643 0.004196861 0.004762347 0.005278887 0.006917880 -0.001308657 -0.004606400 0.004333591 0.006994247 0.001667601 -0.007584843 0.001011645 -0.004233270 -0.005489267 -0.004558224 0.003400379 0.001487890 0.005341580 0.003287053 0.006347857 -0.002569519 -0.002627931 -0.002627286 -0.000542495 -0.008362986 -0.007415962 -0.001961547 0.000438258 0.035466509 0.009872843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.023348075393 -763.023365648127 -0.000017572735 -763.023365532152 0.000000115975 -763.023365718005 -0.000000185853 -763.023365759226 -0.000000041220 -763.023365762401 -0.000000003175 -763.023365762721 -0.000000000321 -763.023365762757 -0.000000000035 -763.023365762760 -0.000000000003 -763.023365763 9 7.593973188286e+02 -4.062561617458e+03 1.398949163529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777776 -18.775477 -18.775261 -14.074908 -14.074149 -10.074061 -10.042399 -10.041830 -9.960651 -9.928693 -9.920426 -9.906303 -9.900903 -9.896731 -9.893043 -9.888486 -1.015414 -0.987389 -0.985632 -0.900653 -0.863798 -0.775958 -0.738116 -0.684403 -0.660443 -0.633645 -0.630349 -0.614314 -0.588644 -0.574121 -0.532015 -0.517983 -0.477934 -0.461585 -0.455460 -0.423565 -0.411861 -0.408501 -0.407106 -0.401167 -0.391567 -0.388658 -0.386875 -0.380722 -0.362277 -0.354017 -0.344862 -0.342711 -0.331870 -0.324005 -0.314801 -0.308033 -0.304257 -0.298883 -0.271852 -0.268419 -0.266250 -0.250744 -0.226718 -0.213103 -0.099543 -0.064004 -0.022737 -0.006222 0.040301 0.063202 0.074216 0.076060 0.096875 0.101293 0.108505 0.110427 0.114193 0.122198 0.126105 0.132806 0.139589 0.141577 0.148856 0.152804 0.161298 0.170175 0.170868 0.175997 0.180438 0.191918 0.196728 0.202733 0.209949 0.217027 0.220794 0.229925 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85913 0.97623 0.85973 1.26610 1.03481 1.07144 0.43169 0.22744 0.35293 1.13253 0.85912 0.97544 0.86612 1.18547 1.16346 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1.17422 0.81431 0.72540 0.72726 0.90067 0.90972 0.91202 0.19973 0.20966 0.21022 1.17420 0.81430 0.72329 0.73259 0.92627 0.89221 0.90972 0.24654 0.17451 0.19914 0.51058 0.26647 0.50946 0.24085 0.51102 0.26450 0.51206 0.23203 0.51078 0.26023 0.51056 0.26032 0.51013 0.26573 0.51422 0.23248 0.48040 0.15387 0.48053 0.15596 0.50703 0.27456 0.50721 0.27310 0.51116 0.25292 0.51332 0.25570 0.50671 0.26764 0.50704 0.26841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.212025 -0.215057 -0.222039 -0.371008 -0.375563 0.109372 -0.397255 -0.528378 0.144971 0.156847 -0.717329 -0.290986 0.152281 0.369144 -0.783210 -0.792786 0.222950 0.249687 0.224477 0.255910 0.228992 0.229113 0.224147 0.253303 0.365733 0.363515 0.218408 0.219684 0.235915 0.230980 0.225656 0.224552 0.00000 -9.05711766e-01 -2.52336688e-02 -1.76436311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3021 -0.0641 -0.4485 2.3462 -96.5401 -101.6920 -98.5663 -2.0306 4.3623 -3.2039 2.3927 -2.7592 0.3665 -2.0306 4.3623 -3.2039 -64.6503 32.3167 -15.0273 3.1057 -29.0073 5.2268 14.3686 -6.7518 13.0206 11.1290 -3652.3443 -1014.7836 -816.2638 -156.5281 4.9841 43.7052 -23.7209 -67.2243 -23.6831 -759.4128 -687.5762 -315.1388 56.5909 0.7481 6.9061 0 -763.0233658 7.567E-9 6.712E-5 1.7789198,-2.0513964,0.2724766,-1.5097157,3.243239,-2.3820501 C01 [X(C11H16N2O3)] -0.9057118 -0.0252337 -0.1764363 @ 0.000010873 0.000089108 0.000015548 0.000030791 -0.000038909 -0.000067451 -0.000067044 -0.000027961 0.000016233 -0.000094612 -0.000030601 0.000026513 -0.000082862 -0.000041207 0.000000102 0.000121011 -0.000013058 0.000020028 -0.000007353 0.000061004 -0.000131184 -0.000242584 0.000052459 0.000019659 0.000040547 -0.000139247 -0.000063937 -0.000018352 0.000083176 0.000163200 -0.000031545 0.000019146 -0.000042196 0.000079582 -0.000194885 -0.000135534 0.000135217 0.000074532 -0.000043947 0.000011447 0.000237058 0.000143107 -0.000106661 -0.000110392 -0.000067393 -0.000002841 -0.000002733 -0.000071055 -0.000024321 -0.000002131 0.000027566 0.000011529 -0.000041074 0.000034368 0.000026097 0.000039202 -0.000021402 0.000033766 0.000008584 -0.000018461 0.000025389 -0.000024763 0.000039988 0.000032639 0.000003493 0.000035071 0.000010122 -0.000036756 0.000030281 0.000004495 0.000048897 0.000007161 0.000027700 0.000008897 -0.000012604 0.000014556 0.000018913 0.000001623 0.000035427 0.000012456 0.000015305 0.000057613 -0.000005150 0.000015505 -0.000006081 0.000037256 0.000031006 0.000001144 -0.000036755 0.000015485 -0.000012691 0.000012377 0.000011494 -0.000013000 -0.000060938 0.000005921 208.12929999999994 AuxInfo=1/0/N:11,15,16,7,12,8,14,9,10,13,6,4,5,1,2,3/E:(2,3)(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000088800 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:11,15,16,7,12,8,14,9,10,13,6,4,5,1,2,3/E:(2,3)(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18968.inp" -scrdir="/scratch/" chk=000088800-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088800 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000092 0.105119 0.030424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.217322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.1917962237 192 448 192 60 60 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:11,15,16,7,12,8,14,9,10,13,6,4,5,1,2,3/E:(2,3)(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842941 0.000000 4.646943 4.642760 0.000000 2.309710 4.092525 2.338877 0.000000 4.094971 2.308614 2.339303 2.360091 0.000000 2.458783 2.463578 4.233882 2.515502 2.511088 0.000000 2.919409 2.923895 5.546904 3.737189 3.746414 1.554306 0.000000 3.105799 3.198497 4.957606 3.361268 3.372263 1.605546 2.590893 0.000000 1.258339 3.752340 3.659059 1.409121 2.841188 1.537293 2.534102 2.484419 0.000000 3.751296 1.258204 3.662128 2.843007 1.412210 1.534302 2.536247 2.528611 2.579696 0.000000 3.411614 3.416618 5.660542 4.038444 4.068650 2.598015 1.542445 3.998089 3.095251 3.108153 0.000000 4.473591 3.169668 6.088107 4.748911 4.174926 2.619241 3.057095 1.510205 3.872670 3.093373 4.526704 0.000000 3.635683 3.631871 1.255870 1.406126 1.405204 2.979740 4.304264 3.806935 2.523317 2.525566 4.532272 4.958838 0.000000 5.212818 4.336779 7.407336 5.908369 5.522763 3.714238 3.735280 2.572937 4.875847 4.377292 5.228719 1.366100 6.262716 0.000000 6.678024 4.952679 8.529755 7.238374 6.498505 4.963127 4.846195 3.947476 6.264136 5.325888 6.218100 2.503650 7.420385 1.520677 0.000000 5.082115 5.510645 8.094168 6.290679 6.436320 4.288459 4.132012 3.149762 5.114642 5.329496 5.605243 2.563342 6.934958 1.518248 2.555346 0.000000 2.635532 3.954146 6.174402 4.104077 4.593275 2.158821 1.105152 2.744445 2.727770 3.470902 2.182111 3.279554 4.939182 3.648057 4.879098 3.621597 0.000000 3.946781 2.638934 6.170884 4.585712 4.105317 2.155760 1.103457 2.777783 3.468170 2.723667 2.184110 2.654605 4.935454 3.192067 4.045896 3.841520 1.786350 0.000000 3.483204 3.496250 4.387273 3.145356 3.109171 2.213667 3.532564 1.109785 2.720159 2.710432 4.798346 2.157390 3.391397 3.281231 4.539365 3.911577 3.763783 3.763285 0.000000 2.704775 4.196432 5.522479 3.620548 4.229887 2.180580 2.839820 1.103517 2.557428 3.452792 4.250208 2.172664 4.395476 2.734564 4.244864 2.727460 2.548267 3.202985 1.780872 0.000000 2.891683 4.138665 5.365593 3.628542 4.207654 2.889634 2.204634 4.346681 2.794868 3.544386 1.105341 5.167050 4.324076 5.913509 7.046584 6.127684 2.541309 3.112709 5.034657 4.443944 0.000000 4.123661 2.891181 5.349737 4.158624 3.653571 2.880571 2.201754 4.363738 3.517537 2.801721 1.105284 4.790367 4.308190 5.642369 6.495502 6.262571 3.109962 2.545557 5.028468 4.848682 1.797750 0.000000 4.195438 4.190300 6.756126 5.105690 5.131430 3.544114 2.182975 4.772932 4.083925 4.089914 1.104493 5.095089 5.636341 5.566382 6.421679 5.827072 2.519934 2.517139 5.680411 4.922712 1.780463 1.780158 0.000000 5.161339 2.595872 5.975336 5.015858 3.899923 2.965051 3.478340 2.217243 4.348656 2.863418 4.770449 1.098524 4.918925 2.113429 2.663024 3.532237 3.980358 2.910336 2.564183 3.126098 5.507277 4.783696 5.370032 0.000000 2.507015 5.112874 2.534917 1.025350 3.278130 3.439510 4.551102 4.165269 2.084965 3.866647 4.747133 5.619689 2.068009 6.713336 8.098927 6.941910 4.764393 5.477056 3.887916 4.230627 4.144667 4.942511 5.765967 5.962615 0.000000 5.116194 2.501668 2.535817 3.277611 1.025418 3.434360 4.560833 4.187932 3.864710 2.085935 4.782673 4.768838 2.066838 6.122892 6.929048 7.177352 5.484725 4.765473 3.847846 5.127311 4.997799 4.178936 5.796136 4.278961 4.107097 0.000000 7.363053 5.901639 9.195076 7.936915 7.282930 5.804932 5.810691 4.592408 7.004269 6.204980 7.235256 3.237070 8.134086 2.178382 1.108173 2.828784 5.749535 5.085832 5.034249 4.776159 8.011009 7.547268 7.458065 3.441381 8.746906 7.702753 0.000000 7.050616 5.393539 9.236308 7.823067 7.129016 5.417880 4.977527 4.613049 6.736666 5.850057 6.229069 3.243433 8.076304 2.177543 1.108200 2.823728 4.937492 4.091926 5.361891 4.814857 7.114432 6.555494 6.239306 3.443487 8.685743 7.580673 1.775992 0.000000 7.015384 4.472470 8.276250 7.250533 6.162201 5.008707 5.006221 4.132534 6.416236 5.043407 6.281127 2.624068 7.223790 2.186560 1.103096 3.513480 5.272857 4.122281 4.600852 4.683167 7.171735 6.369085 6.547858 2.307409 8.173475 6.442260 1.791641 1.790734 0.000000 4.163370 5.499797 7.529062 5.571035 6.083918 3.826208 3.766482 2.764340 4.367357 5.079439 5.207932 2.755856 6.382402 2.206878 3.527608 1.101858 3.092466 3.780863 3.527017 2.011077 5.551614 5.965807 5.511997 3.842383 6.121409 6.925390 3.855947 3.834577 4.374916 0.000000 5.880787 6.383545 8.756970 7.031245 7.208531 5.204167 5.200830 3.883511 5.941953 6.194429 6.691054 3.272086 7.658041 2.170262 2.831510 1.107989 4.682604 4.915430 4.432885 3.422904 7.178168 7.334527 6.932552 4.162958 7.626836 7.918339 2.654129 3.197254 3.840276 1.785382 0.000000 5.541419 5.937025 8.843217 6.951919 7.087816 4.809715 4.288155 3.945098 5.675000 5.870212 5.625418 3.294268 7.639455 2.166788 2.796482 1.107740 3.685946 3.903036 4.836871 3.523693 6.206578 6.342032 5.633403 4.171688 7.609579 7.829634 3.151890 2.610091 3.811128 1.785021 1.774723 0.000000 C11H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:11,15,16,7,12,8,14,9,10,13,6,4,5,1,2,3/E:(2,3)(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8187760 0.3236379 0.3048068 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= 8256 NPrTT= 42000 LenC2= 7595 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.81D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.518079758957 -762.619207517368 -0.101127758411 -762.820188616302 -0.200981098934 -761.678774648330 1.141413967972 -762.940763973724 -1.261989325394 -762.991330033027 -0.050566059303 -763.021257531621 -0.029927498594 -763.023066684194 -0.001809152574 -763.023142772883 -0.000076088688 -763.023145772285 -0.000002999403 -763.023327759301 -0.000181987016 -763.023326978717 0.000000780584 -763.023328192300 -0.000001213583 -763.023328230359 -0.000000038059 -763.023328272185 -0.000000041826 -763.023328276904 -0.000000004719 -763.023328276951 -0.000000000047 -763.023328277009 -0.000000000058 -763.023328277007 0.000000000002 -763.023328277 19 7.593974974172e+02 -4.062562083057e+03 1.398949461139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 3.36D+02 8.10D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.25D+02 2.47D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.96D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 4.53D-04 4.19D-03. 59 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 7.94D-08 2.73D-05. 9 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 6.74D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.23D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.045 9.838 130.856 12.288 -6.538 111.421 334.570 36.712 252.578 43.996 -27.233 192.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.700S 2017-06-15T22:54:05.000+02:00 -18.77778 -18.77546 -18.77526 -14.07490 -14.07417 -10.07407 -10.04238 -10.04182 -9.96063 -9.92870 -9.92042 -9.90630 -9.90091 -9.89672 -9.89304 -9.88848 -1.01542 -0.98738 -0.98563 -0.90066 -0.86380 -0.77595 -0.73811 -0.68440 -0.66044 -0.63365 -0.63034 -0.61432 -0.58865 -0.57412 -0.53201 -0.51798 -0.47793 -0.46158 -0.45546 -0.42357 -0.41187 -0.40850 -0.40711 -0.40116 -0.39156 -0.38865 -0.38687 -0.38072 -0.36227 -0.35401 -0.34486 -0.34271 -0.33187 -0.32400 -0.31480 -0.30802 -0.30425 -0.29888 -0.27185 -0.26842 -0.26625 -0.25073 -0.22671 -0.21310 -0.09954 -0.06400 -0.02274 -0.00621 0.04029 0.06320 0.07423 0.07607 0.09688 0.10129 0.10851 0.11044 0.11420 0.12221 0.12610 0.13282 0.13959 0.14159 0.14887 0.15284 0.16131 0.17022 0.17088 0.17601 0.18045 0.19194 0.19673 0.20274 0.20997 0.21704 0.22080 0.22994 0.23727 0.24872 0.25581 0.26755 0.28094 0.28293 0.28977 0.29549 0.29763 0.31379 0.32570 0.33125 0.33352 0.34769 0.35617 0.36592 0.37633 0.38797 0.39318 0.41231 0.41711 0.42663 0.42954 0.43984 0.44864 0.46225 0.47217 0.48811 0.48995 0.50697 0.51984 0.52936 0.53852 0.56038 0.56552 0.56946 0.58852 0.61059 0.62656 0.64572 0.67685 0.69392 0.72211 0.74351 0.75576 0.76972 0.80549 0.82158 0.82664 0.83534 0.85130 0.86006 0.86097 0.87876 0.88672 0.90647 0.92401 0.95277 0.96487 0.99545 0.99679 1.02166 1.04689 1.05128 1.06974 1.08791 1.10637 1.11934 1.13148 1.14334 1.15072 1.17350 1.20308 1.22108 1.24932 1.30323 1.32611 1.36891 1.39041 1.40765 1.49112 1.61416 1.71335 1.75486 22.30759 22.37878 22.45015 22.47800 22.57049 22.60044 22.63926 22.64753 22.65318 22.66696 22.75170 31.43263 31.45632 41.50220 41.53849 41.55905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.212029 -0.215122 -0.222023 -0.371181 -0.375756 0.109992 -0.397191 -0.528780 0.144838 0.156914 -0.717284 -0.290969 0.152444 0.369017 -0.783083 -0.792695 0.222926 0.249634 0.224509 0.255969 0.228960 0.229088 0.224128 0.253297 0.365741 0.363547 0.218414 0.219673 0.235880 0.230965 0.225655 0.224522 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 N C C C C C C C C C C C -0.212029 -0.215122 -0.222023 -0.005440 -0.012208 0.109992 0.075369 -0.048302 0.144838 0.156914 -0.035107 -0.037672 0.152444 0.369017 -0.109115 -0.111554 0.00000 9.11375391e-01 4.50235249e-02 -1.38214962e-01 1.94045196e+02 9.83752330e+00 1.30856194e+02 1.22880302e+01 -6.53751761e+00 1.11420788e+02 -11.1840 -9.1385 0.0006 0.0008 0.0008 6.6642 22.3858 27.0632 51.3842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0482 26.7419 51.2960 83.2548 99.7066 115.9881 135.3620 151.5328 156.2761 172.1159 184.5588 191.6132 210.2955 295.7576 300.3382 324.8779 357.5608 367.5419 390.1189 434.2388 441.8368 479.4847 497.9478 509.9390 590.0345 628.8973 660.9517 682.7227 710.6784 719.4721 755.7175 769.2024 773.9153 789.9076 850.1572 885.4044 922.7571 947.9614 956.5447 979.6740 992.4198 993.2145 1032.4781 1082.6996 1084.9436 1108.5694 1127.3549 1142.2003 1182.1461 1218.0620 1250.8844 1281.0540 1299.6447 1311.8162 1337.6063 1366.4074 1372.6694 1374.7201 1376.5550 1392.0715 1393.7759 1402.0324 1450.2761 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