Gaussian 09 GINC-KIMIK2020 CBGUSER 000249854 EM64L-G09RevD.01 2-Feb-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 168.10849999999994 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,12,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12329.inp" -scrdir="/scratch/" chk=000249854.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 000249854 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 6 13 26 12 13 27 6 7 8 14 11 12 9 15 16 10 17 18 10 19 20 21 22 23 24 25 1.2021 1.2065 1.4982 1.4127 1.0139 1.4209 1.4411 1.0158 1.5463 1.5463 1.5443 1.1203 1.5259 1.5671 1.5406 1.1024 1.1038 1.5367 1.1032 1.1038 1.539 1.1038 1.1028 1.1047 1.1023 1.0991 1.0997 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 12 12 13 6 6 6 7 7 8 3 3 3 5 5 11 5 5 5 9 9 15 5 5 5 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 6 6 6 23 23 24 1 1 4 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 26 26 13 27 27 7 8 14 8 14 14 5 11 12 11 12 12 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 4 6 6 3 4 4 112.2 119.8854 121.3793 112.3395 124.8591 122.7546 113.4149 113.6416 106.7108 106.3219 108.4462 108.1152 113.7126 109.7712 102.1507 112.2943 109.7562 108.5894 107.2205 112.1854 110.2311 110.4934 110.9505 105.8141 105.6172 111.3255 111.9183 111.7273 110.1133 106.2352 107.1774 110.5894 111.2387 110.6464 111.0725 106.167 106.2809 110.5657 111.5194 110.5739 111.6693 106.3004 111.2405 111.7595 111.8742 107.3853 107.7021 106.6176 124.3673 129.2553 106.3773 127.8245 125.6135 106.528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 13 26 26 26 6 6 26 26 13 13 27 27 12 12 27 27 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 7 7 7 14 14 14 3 3 3 5 5 5 12 12 12 3 3 5 5 11 11 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 11 12 5 11 12 2 4 2 4 1 6 1 6 2 3 2 3 3 11 12 3 11 12 3 11 12 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 1 4 1 4 1 4 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 -111.9199 121.3401 6.2584 40.1074 -86.6326 158.2858 175.5776 -6.4674 24.0248 -158.0201 -179.9449 -0.0009 -2.383 177.561 -178.0816 3.9053 4.2972 -173.7159 -62.638 62.7701 -176.3428 58.9548 -175.6371 -54.75 178.02 -56.5719 64.3152 139.0834 17.6016 -100.0404 13.4806 -108.0013 134.3567 -102.5728 135.9453 18.3033 -150.6624 87.8872 -30.8374 -25.1977 -146.6481 94.6273 91.0782 -30.3722 -149.0967 -169.4343 -49.4136 70.0625 63.0306 -176.9487 -57.4726 -58.5258 61.4949 -179.029 176.331 -3.6093 -62.7101 117.3495 60.388 -119.5523 3.3902 -117.2982 124.9843 125.9295 5.2411 -112.4764 -117.0298 122.2818 4.5643 27.3606 -92.6786 149.2754 148.5506 28.5114 -89.5346 -93.6457 146.3151 28.2692 -19.0714 100.9626 -140.8907 101.5809 -138.3851 -20.2384 -140.7698 -20.7358 97.4109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5419 LenP2D= 18962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00286 0.00326 0.00430 0.00502 0.00638 0.01229 0.01272 0.01921 0.01979 0.02239 0.03657 0.03980 0.04120 0.04122 0.04288 0.04521 0.04880 0.05024 0.05483 0.05579 0.05616 0.05618 0.05730 0.06157 0.06545 0.06708 0.06902 0.07168 0.07222 0.08040 0.08710 0.09472 0.11189 0.12412 0.14142 0.15304 0.15918 0.16007 0.16038 0.16100 0.18349 0.19272 0.20515 0.23767 0.24924 0.25548 0.26029 0.26334 0.26894 0.27431 0.28063 0.28403 0.29372 0.29853 0.31146 0.31559 0.32721 0.33212 0.33265 0.33275 0.33327 0.33376 0.33417 0.33453 0.33723 0.33877 0.34146 0.36637 0.39896 0.41632 0.45070 0.45591 0.84066 1.02510 RFO step: Lambda=-4.94204319D-07. 1 2 3 0.00155897 0.00000200 0.00000000 0.00000427 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.36963 2.36921 2.79867 2.62008 1.92335 2.63866 2.71155 1.92796 2.95054 2.95617 2.93211 2.09507 2.92637 2.94377 2.96089 2.09388 2.08658 2.92119 2.08691 2.09407 2.94142 2.08950 2.08679 2.09224 2.08669 2.08547 2.08602 2.08617 1.99494 2.17253 2.11525 1.97604 2.17961 2.12747 1.99897 2.01086 1.84149 1.82315 1.90351 1.88233 1.97469 1.95350 1.76291 1.94554 1.90810 1.90965 1.85010 1.94155 1.94069 1.92047 1.95246 1.86002 1.79597 1.96425 1.92136 1.97319 1.92153 1.88672 1.84480 1.92137 1.95646 1.91852 1.95579 1.86758 1.81322 1.91368 1.97190 1.92445 1.96506 1.87554 1.91352 1.93460 1.93040 1.89373 1.89701 1.89376 2.21953 2.20579 1.85786 2.25406 2.19616 1.83297 -2.03515 2.03229 0.00217 1.13895 -1.07680 -3.10692 -3.13730 0.00390 -0.02703 3.11418 -3.12928 0.01085 0.00001 3.14014 3.13180 -0.00943 0.00209 -3.13914 -1.15047 1.06947 -3.10020 0.96515 -3.09810 -0.98458 3.03919 -1.02405 1.08947 2.57298 0.48565 -1.58458 0.35709 -1.73024 2.48272 -1.65158 2.54428 0.47405 -2.87100 1.28269 -0.82326 -0.66249 -2.79199 1.38525 1.36099 -0.76851 -2.87446 -2.98940 -0.89917 1.20212 1.06240 -3.13056 -1.02927 -1.05022 1.04002 3.14130 3.13259 -0.00756 -1.06485 2.07819 1.07032 -2.06982 0.08194 -1.98914 2.21742 2.18302 0.11195 -1.96468 -2.03614 2.17597 0.09935 0.71496 -1.34183 2.84989 2.83841 0.78162 -1.30985 -1.33266 2.89374 0.80227 -0.49189 1.55743 -2.63134 1.58108 -2.65279 -0.55837 -2.62780 -0.57848 1.51594 0.00014 0.00015 -0.00001 0.00003 0.00002 0.00000 -0.00005 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00006 0.00002 0.00001 0.00005 0.00007 -0.00007 0.00007 -0.00007 -0.00006 -0.00003 -0.00005 -0.00001 -0.00007 0.00006 -0.00009 0.00005 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00020 -0.00017 0.00019 -0.00009 -0.00003 0.00013 0.00000 0.00000 -0.00005 0.00000 -0.00009 0.00011 -0.00010 -0.00014 -0.00005 0.00005 -0.00002 -0.00005 -0.00007 0.00016 -0.00014 0.00008 -0.00003 0.00014 -0.00006 0.00008 0.00003 -0.00001 0.00029 -0.00015 -0.00007 0.00022 -0.00005 -0.00018 0.00005 -0.00018 0.00032 -0.00015 0.00002 -0.00006 0.00021 0.00008 -0.00014 0.00015 -0.00004 -0.00033 0.00003 0.00014 -0.00008 -0.00011 -0.00005 0.00006 -0.00006 -0.00017 0.00015 -0.00022 0.00033 -0.00001 -0.00009 0.00000 0.00001 0.00015 -0.00010 0.00003 -0.00012 0.00015 -0.00017 0.00019 -0.00004 0.00001 0.00030 -0.00003 -0.00004 -0.00008 -0.00010 -0.00007 0.00002 0.00004 -0.00005 0.00018 0.00012 -0.00031 0.00187 0.00141 0.00183 0.00189 0.00144 0.00186 0.00083 -0.00165 0.00082 -0.00167 -0.00087 0.00041 -0.00106 0.00021 -0.00166 0.00071 -0.00148 0.00090 0.00101 0.00142 0.00109 0.00069 0.00111 0.00077 0.00074 0.00115 0.00082 -0.00032 -0.00029 -0.00041 -0.00001 0.00003 -0.00010 0.00013 0.00016 0.00004 -0.00012 0.00028 0.00030 -0.00029 0.00010 0.00013 -0.00037 0.00002 0.00005 0.00001 0.00009 -0.00003 -0.00047 -0.00038 -0.00051 -0.00030 -0.00022 -0.00035 0.00000 -0.00126 0.00015 -0.00111 0.00011 -0.00115 0.00030 0.00017 0.00012 0.00043 0.00030 0.00025 0.00041 0.00028 0.00023 0.00052 0.00029 0.00029 0.00015 -0.00007 -0.00008 0.00023 0.00000 0.00000 -0.00047 -0.00027 -0.00016 -0.00044 -0.00024 -0.00013 -0.00036 -0.00016 -0.00005 0.00042 0.00045 -0.00041 0.00006 0.00005 -0.00043 -0.00021 0.00000 0.00026 0.00011 0.00013 -0.00027 0.00035 0.00021 0.00009 -0.00008 0.00006 0.00002 0.00019 -0.00040 0.00037 -0.00017 0.00008 -0.00035 0.00018 -0.00011 -0.00004 0.00005 -0.00043 0.00021 0.00009 -0.00027 -0.00007 0.00036 -0.00013 -0.00010 -0.00062 0.00022 0.00030 0.00040 -0.00019 -0.00004 0.00016 -0.00025 0.00023 0.00015 -0.00005 -0.00017 -0.00002 0.00031 -0.00003 -0.00004 0.00026 -0.00012 -0.00025 0.00005 -0.00020 0.00024 0.00024 0.00018 -0.00026 -0.00005 -0.00005 -0.00005 0.00032 0.00015 -0.00019 -0.00006 -0.00022 0.00002 -0.00044 0.00010 -0.00010 0.00016 0.00005 0.00025 0.00002 -0.00009 0.00008 -0.00032 -0.00016 0.00047 -0.00128 -0.00075 -0.00100 0.00317 0.00369 0.00344 0.00214 0.00050 -0.00213 -0.00377 -0.00183 -0.00092 -0.00057 0.00033 -0.00126 0.00031 -0.00247 -0.00090 0.00118 0.00077 0.00095 0.00129 0.00088 0.00106 0.00130 0.00089 0.00107 0.00035 0.00010 0.00028 0.00040 0.00015 0.00032 -0.00030 -0.00055 -0.00038 0.00061 0.00045 0.00041 0.00055 0.00039 0.00034 0.00117 0.00101 0.00097 -0.00081 -0.00083 -0.00053 -0.00032 -0.00035 -0.00004 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0.00017 0.00059 0.00067 0.00083 0.00505 0.00513 0.00530 0.00298 -0.00115 -0.00132 -0.00545 -0.00270 -0.00052 -0.00163 0.00055 -0.00293 0.00102 -0.00395 -0.00001 0.00219 0.00219 0.00203 0.00199 0.00199 0.00183 0.00204 0.00204 0.00189 0.00003 -0.00019 -0.00013 0.00039 0.00017 0.00023 -0.00017 -0.00039 -0.00033 0.00050 0.00073 0.00071 0.00026 0.00049 0.00047 0.00080 0.00104 0.00102 -0.00080 -0.00074 -0.00056 -0.00079 -0.00073 -0.00055 -0.00085 -0.00079 -0.00061 0.00199 -0.00017 0.00211 -0.00005 0.00200 -0.00016 -0.00093 -0.00122 -0.00116 -0.00086 -0.00115 -0.00109 -0.00075 -0.00104 -0.00098 -0.00086 -0.00126 -0.00126 -0.00118 -0.00158 -0.00159 -0.00091 -0.00131 -0.00131 0.00110 0.00163 0.00157 0.00145 0.00198 0.00192 0.00140 0.00193 0.00187 2.36985 2.36949 2.79845 2.62005 1.92337 2.63836 2.71134 1.92796 2.95074 2.95628 2.93215 2.09491 2.92662 2.94385 2.96093 2.09385 2.08662 2.92116 2.08703 2.09383 2.94165 2.08941 2.08685 2.09203 2.08681 2.08544 2.08601 2.08622 1.99479 2.17256 2.11524 1.97598 2.17949 2.12765 1.99889 2.01059 1.84120 1.82322 1.90383 1.88267 1.97472 1.95355 1.76293 1.94545 1.90829 1.90948 1.85009 1.94152 1.94059 1.92067 1.95238 1.86004 1.79616 1.96395 1.92126 1.97303 1.92166 1.88695 1.84495 1.92155 1.95621 1.91862 1.95565 1.86757 1.81342 1.91399 1.97153 1.92458 1.96480 1.87557 1.91338 1.93467 1.93027 1.89381 1.89696 1.89394 2.21957 2.20573 1.85789 2.25393 2.19612 1.83313 -2.03456 2.03296 0.00300 1.14400 -1.07167 -3.10163 -3.13433 0.00275 -0.02835 3.10873 -3.13198 0.01033 -0.00162 3.14069 3.12887 -0.00841 -0.00187 -3.13914 -1.14828 1.07165 -3.09817 0.96714 -3.09611 -0.98274 3.04124 -1.02201 1.09135 2.57302 0.48547 -1.58470 0.35748 -1.73007 2.48295 -1.65175 2.54389 0.47371 -2.87050 1.28342 -0.82255 -0.66223 -2.79150 1.38572 1.36179 -0.76747 -2.87344 -2.99020 -0.89991 1.20155 1.06161 -3.13129 -1.02982 -1.05106 1.03923 3.14069 3.13458 -0.00772 -1.06274 2.07814 1.07232 -2.06998 0.08101 -1.99036 2.21626 2.18216 0.11080 -1.96577 -2.03689 2.17493 0.09837 0.71410 -1.34309 2.84863 2.83722 0.78004 -1.31143 -1.33357 2.89243 0.80096 -0.49079 1.55906 -2.62977 1.58253 -2.65081 -0.55645 -2.62640 -0.57655 1.51781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000028 0.007039 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530015e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 6 13 26 12 13 27 6 7 8 14 11 12 9 15 16 10 17 18 10 19 20 21 22 23 24 25 1.254 1.2537 1.481 1.3865 1.0178 1.3963 1.4349 1.0202 1.5614 1.5643 1.5516 1.1087 1.5486 1.5578 1.5668 1.108 1.1042 1.5458 1.1043 1.1081 1.5565 1.1057 1.1043 1.1072 1.1042 1.1036 1.1039 1.104 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 12 12 13 6 6 6 7 7 8 3 3 3 5 5 11 5 5 5 9 9 15 5 5 5 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 6 6 6 23 23 24 1 1 4 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 26 26 13 27 27 7 8 14 8 14 14 5 11 12 11 12 12 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 4 6 6 3 4 4 114.3018 124.4767 121.195 113.2186 124.8824 121.8951 114.5326 115.2139 105.5097 104.4587 109.0629 107.8497 113.1417 111.9274 101.0072 111.4712 109.326 109.415 106.003 111.2424 111.1936 110.0347 111.8678 106.5715 102.9013 112.5435 110.0857 113.0555 110.0953 108.1012 105.6994 110.0863 112.0967 109.9232 112.0587 107.0046 103.8896 109.6457 112.9815 110.263 112.5898 107.4608 109.6365 110.8443 110.6039 108.5027 108.6905 108.5044 127.1699 126.3823 106.4478 129.1484 125.8304 105.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 13 26 26 26 6 6 26 26 13 13 27 27 12 12 27 27 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 7 7 7 14 14 14 3 3 3 5 5 5 12 12 12 3 3 5 5 11 11 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 11 12 5 11 12 2 4 2 4 1 6 1 6 2 3 2 3 3 11 12 3 11 12 3 11 12 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 1 4 1 4 1 4 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 -116.6053 116.4419 0.1242 65.2568 -61.696 -178.0137 -179.7543 0.2236 -1.5488 178.4291 -179.2946 0.6214 0.0008 179.9169 179.4387 -0.5401 0.1195 -179.8594 -65.9172 61.2759 -177.6284 55.2991 -177.5079 -56.4121 174.133 -58.6739 62.4218 147.4211 27.8259 -90.7895 20.4599 -99.1353 142.2493 -94.6285 145.7763 27.1609 -164.4961 73.4928 -47.1694 -37.9578 -159.969 79.3689 77.9789 -44.0322 -164.6944 -171.2801 -51.5184 68.8762 60.8708 -179.3676 -58.9729 -60.173 59.5887 179.9834 179.4839 -0.433 -61.0113 119.0717 61.3247 -118.5922 4.6946 -113.9694 127.0486 125.078 6.414 -112.568 -116.662 124.6741 5.6921 40.9643 -76.8811 163.2869 162.6288 44.7834 -75.0486 -76.3557 165.799 45.9669 -28.1833 89.2339 -150.7646 90.5891 -151.9937 -31.9922 -150.5616 -33.1444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:11,9,10,7,8,5,12,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623137 0.000000 3.566365 2.354034 0.000000 2.322124 2.357392 2.287098 0.000000 3.141208 4.555517 2.549264 3.464256 0.000000 2.507014 3.585950 1.498205 2.393835 1.546251 0.000000 4.625411 5.252946 3.121084 4.718057 1.546255 2.584960 0.000000 3.569686 4.423827 3.089257 3.518347 1.544316 2.586690 2.473454 0.000000 5.568917 5.776477 4.046010 5.492836 2.484892 3.765882 1.540565 2.460904 0.000000 5.023150 5.542608 4.179264 5.003258 2.454408 3.807648 2.478369 1.536704 1.539008 0.000000 3.089919 4.593742 2.473760 3.452229 2.551334 1.525871 3.111043 3.938191 4.584705 4.964174 0.000000 1.202107 3.531021 2.385147 1.420861 2.546562 1.567138 3.950202 3.005442 4.911916 4.500019 2.511731 0.000000 3.523416 1.206454 1.412664 1.441135 3.484257 2.416529 4.344249 3.554770 5.047007 4.818353 3.495591 2.377461 0.000000 2.931715 5.462127 3.475624 3.984540 1.120277 2.154550 2.177643 2.171585 3.087081 2.950000 2.732111 2.775907 4.322565 0.000000 5.016809 4.851140 2.719597 4.719630 2.212164 2.633449 1.102446 3.149158 2.185849 3.267986 2.978477 4.158262 4.063291 3.016510 0.000000 4.996655 6.206381 3.954428 5.475718 2.188530 3.172108 1.103790 3.315769 2.192653 3.211398 3.241290 4.509141 5.232717 2.306851 1.759822 0.000000 3.205393 4.889767 3.796633 3.569933 2.200265 3.088273 3.386832 1.103217 3.385838 2.198574 4.399868 2.981164 3.999038 2.358695 4.151797 4.053814 0.000000 3.779197 3.498563 2.648863 3.021610 2.208138 2.683664 3.035162 1.103794 2.993867 2.178622 4.177004 2.981125 2.813911 3.060202 3.380360 4.035857 1.765320 0.000000 6.242917 5.599145 4.110358 5.774420 3.216259 4.223336 2.188094 3.069121 1.103809 2.187444 5.070532 5.429481 5.069383 4.014168 2.316632 2.943859 4.088128 3.241736 0.000000 6.331101 6.873650 5.066198 6.501408 3.275423 4.645661 2.195546 3.344545 1.102807 2.192077 5.271071 5.797281 6.119935 3.593810 2.888776 2.336174 4.109549 4.015658 1.764216 0.000000 5.296593 6.499364 5.080209 5.680985 2.983911 4.459826 3.080574 2.185086 2.187219 1.104733 5.502984 5.008346 5.704792 3.082526 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3.350330 2.194632 2.797436 2.862034 1.108135 2.813409 2.189668 4.265946 3.253728 3.076122 3.078543 3.075126 3.912728 1.791084 0.000000 6.224493 5.947036 4.303624 5.890588 3.203512 4.324289 2.206259 2.945307 1.105717 2.195075 5.181977 5.479268 5.306618 3.947880 2.329088 2.983067 3.988463 2.901469 0.000000 6.292367 7.190970 5.215097 6.612762 3.314663 4.725837 2.230726 3.385391 1.104282 2.221099 5.295837 5.846869 6.328727 3.572332 2.919987 2.395662 4.262239 3.881756 1.776575 0.000000 4.938803 6.764722 5.065267 5.623002 2.790474 4.307212 2.983349 2.183166 2.200523 1.107168 5.257047 4.806032 5.805776 2.695054 3.964164 3.412911 2.478060 3.091709 3.071379 2.427085 0.000000 5.717182 6.253273 4.982687 5.683470 3.415284 4.738073 3.432334 2.223014 2.227682 1.104226 5.956499 5.273455 5.562368 3.839906 4.049738 4.228279 2.708941 2.490876 2.424883 2.776772 1.782920 0.000000 2.873305 5.508082 3.450209 3.952424 2.815319 2.182789 3.503148 4.257075 4.941104 5.141882 1.103583 2.767666 4.317113 2.524142 3.773101 3.288635 4.513988 4.777602 5.662526 5.450295 5.193221 6.191719 0.000000 3.389233 4.405702 2.722118 3.393415 3.533793 2.198437 4.141274 4.814290 5.638202 5.936799 1.103873 2.781343 3.411622 3.750527 3.937797 4.207894 5.150667 4.941505 6.074851 6.340619 6.276985 6.870144 1.791544 0.000000 4.141243 5.089791 2.851780 4.318683 2.814976 2.195446 2.781019 4.288217 4.346447 5.014501 1.103956 3.505581 4.066479 3.098813 2.559973 2.620135 4.924717 4.528829 4.807159 4.887952 5.354891 6.000573 1.793723 1.791865 0.000000 4.538964 2.707200 1.017793 3.211628 2.981580 2.221657 3.107851 3.538091 4.102833 4.537490 2.927468 3.339241 2.102397 3.976526 2.380721 3.865754 4.276993 3.012926 3.988989 5.070285 5.369413 5.126618 3.961295 3.141819 2.888955 0.000000 2.742206 2.712033 3.210547 1.020232 4.374124 3.360638 5.723819 4.316235 6.494477 5.857652 4.361092 2.149416 2.155633 4.754060 5.743623 6.429496 3.939618 4.060962 6.762864 7.498998 6.307659 6.321225 4.766384 4.196004 5.284363 4.141785 0.000000 1.1722248 0.5872011 0.5367298 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5407 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.45D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.193280551246 -610.051027309828 0.142253241418 -610.442588665071 -0.391561355243 -610.532182551639 -0.089593886567 -610.556139587160 -0.023957035521 -610.563324808090 -0.007185220930 -610.563616338035 -0.000291529946 -610.563645992868 -0.000029654832 -610.563649983141 -0.000003990274 -610.563645959840 0.000004023301 -610.563645987656 -0.000000027816 -610.563646171088 -0.000000183432 -610.563646218868 -0.000000047781 -610.563646243853 -0.000000024984 -610.563646244439 -0.000000000587 -610.563646244466 -0.000000000026 -610.563646244466 -0.000000000001 -610.563646244480 -0.000000000013 -610.563646244 18 6.080944412471e+02 -3.127480611704e+03 1.057211299797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24191578e+00 2.84741627e-01 4.22626674e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000301353 0.065195031 -0.040641805 -0.029900658 -0.063288631 0.006288640 -0.003587207 0.011878078 -0.024248571 0.018349580 0.003620345 0.017596565 -0.000146697 0.009237405 -0.006550259 -0.011953483 -0.002815166 0.000126390 0.002720924 0.005930550 0.007350135 -0.002647271 -0.002021070 -0.006571086 0.009651827 -0.006008986 0.004552231 0.005049547 -0.002144678 -0.009508932 -0.002071579 0.010565050 0.007075896 -0.006612415 -0.070061425 0.036768610 0.028148320 0.057624640 -0.001715075 -0.003442314 -0.006415336 0.002584651 -0.001588119 -0.001238241 0.002734253 -0.000547550 0.000222653 0.001311364 -0.000901227 0.000322155 -0.000790473 -0.001430367 -0.001327504 0.003184426 -0.000505271 -0.001254685 0.000431963 0.001474396 -0.000409585 0.000285900 -0.000000334 0.001743936 -0.000019931 0.000693409 -0.001326847 -0.001203797 0.001437679 0.002835921 -0.003009779 -0.003288449 -0.001827273 -0.000776677 0.004347250 -0.002155787 0.002419613 -0.001087371 -0.005839186 0.004812861 -0.002463973 -0.001041363 -0.002487113 0.070061425 0.017128531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.577458872856 -610.577488659742 -0.000029786887 -610.577487350730 0.000001309012 -610.577488929884 -0.000001579153 -610.577488946271 -0.000000016388 -610.577488953775 -0.000000007503 -610.577488954556 -0.000000000781 -610.577488954569 -0.000000000013 -610.577488954598 -0.000000000029 -610.577488955 9 6.076426305528e+02 -3.113272073672e+03 1.050388794645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.763334 -18.751745 -14.055016 -14.039834 -10.045901 -10.025783 -9.977898 -9.918681 -9.907145 -9.906119 -9.899492 -9.896789 -9.896193 -0.991379 -0.965810 -0.903003 -0.836695 -0.769828 -0.719024 -0.650735 -0.643075 -0.619233 -0.599879 -0.559129 -0.521821 -0.515228 -0.470906 -0.465355 -0.453541 -0.434913 -0.422116 -0.389394 -0.385383 -0.377292 -0.374410 -0.371509 -0.362288 -0.356407 -0.343556 -0.310261 -0.304977 -0.299806 -0.296749 -0.290047 -0.283310 -0.253585 -0.242838 -0.231925 -0.219921 -0.061376 0.002460 0.037768 0.061089 0.075650 0.079601 0.092456 0.093973 0.096408 0.106500 0.114939 0.119197 0.138754 0.149596 0.153962 0.154649 0.161280 0.169479 0.174964 0.183371 0.187913 0.207070 0.212529 0.220967 0.225048 0.230737 0.233771 0.252542 0.258880 0.259925 0.262882 0.282796 0.300953 0.307031 0.315856 0.321656 0.335723 0.350086 0.365554 0.368426 0.373736 0.397134 0.400368 0.409127 0.426175 0.434556 0.448786 0.454810 0.469492 0.482410 0.486829 0.504610 0.510339 0.521772 0.550026 0.565365 0.578052 0.625146 0.653992 0.662623 0.685381 0.706206 0.737525 0.778659 0.789937 0.801586 0.811317 0.825547 0.856617 0.877431 0.890307 0.912923 0.925897 0.952754 0.962542 0.979787 0.997363 1.035342 1.056496 1.072687 1.089731 1.091416 1.115031 1.137928 1.166583 1.195852 1.214811 1.229132 1.243586 1.269576 1.385402 1.445461 1.462972 1.508349 1.637181 1.724747 22.356276 22.415965 22.525606 22.577054 22.608290 22.624331 22.658759 22.672571 22.686611 31.441486 31.507334 41.528243 41.551646 29.117106 29.117731 22.043441 22.044764 15.959274 15.955907 15.958760 15.957955 15.955663 15.957960 15.958627 15.958221 15.956976 2.230031 2.629000 2.275711 2.044398 1.396948 1.573607 1.374193 1.426207 1.559482 1.779819 1.625896 1.357149 1.336700 1.509055 1.602816 1.079465 0.993059 1.301787 1.930654 1.411396 1.592106 1.192686 1.586424 1.506876 1.485581 1.509475 1.431522 1.307289 1.297193 1.349406 1.185199 1.136175 2.147245 2.325334 1.978043 2.411005 2.238044 2.325008 1.417326 1.333426 1.187567 1.117652 1.412354 1.593717 1.157133 1.197919 1.121269 1.285260 1.202159 1.369247 1.336865 1.369615 1.594106 1.382682 1.272457 1.540752 1.550962 1.404279 1.467017 1.529291 1.775946 1.475913 1.406567 1.402255 1.583218 1.522318 1.357530 1.544343 1.827046 1.640510 1.375543 1.693799 1.510818 2.024343 2.438993 2.276630 1.864191 1.906214 2.132476 1.649570 2.503482 2.082434 2.333894 2.100597 2.758579 2.823355 2.401875 2.458355 2.706994 2.031644 2.015367 1.911958 2.018715 2.008193 2.041632 2.365371 2.391215 2.326030 2.292441 2.768928 2.681013 2.636818 2.637263 2.674106 2.907546 2.844052 2.903133 2.949205 3.072966 3.023136 2.876977 2.968388 2.794282 2.822228 2.705002 2.931739 3.007678 2.665989 2.655742 2.734459 2.746232 2.628252 2.624809 2.780457 2.752690 2.750691 3.640475 3.087744 3.507016 3.399516 5.113705 5.191896 57.399028 57.409017 57.411067 57.412819 57.408687 57.397543 57.395800 57.372969 57.376593 80.073361 80.076316 105.846477 105.841604 6.076426305528D+02 PT1395.700S Fri Feb 2 21:47:26 2018 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 O O N N C 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85914 0.97685 0.85235 1.20284 1.06927 1.10261 0.41822 0.27813 0.32356 1.13253 0.85919 0.97665 0.84155 1.13349 1.04627 1.20096 0.35693 0.27046 0.41477 1.15910 0.83119 0.81466 0.74031 1.04663 1.01829 1.06294 0.26280 0.19183 0.29523 1.15918 0.83108 0.83117 0.71639 1.05605 1.01418 1.05017 0.28761 0.16091 0.29607 1.17437 0.81404 0.72484 0.58522 0.82854 0.91524 0.86065 -0.03327 0.13474 0.03229 1.17441 0.81387 0.73375 0.54895 0.89830 0.78643 0.86409 0.03996 -0.06033 0.02314 1.17432 0.81420 0.72249 0.64069 0.86031 0.90250 0.88599 0.12588 0.19779 0.16053 1.17429 0.81418 0.72214 0.64238 0.87294 0.89202 0.89657 0.09474 0.15154 0.20756 1.17433 0.81426 0.72433 0.62185 0.89386 0.90227 0.84914 0.16712 0.19179 0.08936 1.17432 0.81423 0.72427 0.63013 0.85624 0.92388 0.86971 0.09527 0.24062 0.11143 1.17423 0.81425 0.72464 0.71325 0.93439 0.88989 0.89033 0.22420 0.16971 0.18610 1.17455 0.81397 0.79021 0.24743 0.81803 0.81930 0.84113 0.13432 0.07513 0.13831 1.17449 0.81442 0.79232 0.12560 0.83500 0.84690 0.81445 0.15766 0.09114 0.19156 0.51396 0.23504 0.51737 0.28709 0.51654 0.25630 0.51503 0.24084 0.51223 0.27690 0.51544 0.27121 0.51561 0.26701 0.51459 0.27910 0.51505 0.26168 0.50695 0.24680 0.50898 0.25742 0.51122 0.25601 0.48850 0.18959 0.48240 0.16949 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.215501 -0.232797 -0.422977 -0.402786 -0.036664 0.177420 -0.484683 -0.468361 -0.428289 -0.440095 -0.720993 0.147629 0.156456 0.250990 0.195535 0.227159 0.244126 0.210876 0.213348 0.217382 0.206318 0.223276 0.246245 0.233608 0.232768 0.321902 0.348107 0.00000 1.17034840e+00 2.69190216e-01 6.59514698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9747 0.6842 1.6763 3.4824 -79.6642 -89.7591 -75.6951 -5.2794 2.7898 6.4084 2.0419 -8.0529 6.0110 -5.2794 2.7898 6.4084 -14.9700 14.1593 -0.6515 27.7373 24.0141 -19.9801 -9.4708 -9.4279 6.4717 -13.6926 -1856.1332 -774.4106 -553.7451 -47.4922 76.4701 -39.1843 27.5856 22.6535 -1.8902 -504.1940 -393.8657 -223.5467 30.6653 4.4936 13.8739 0 -610.577489 6.413E-9 7.617E-5 1.5181114,-5.9871664,4.469055,-3.9251235,2.0741339,4.7644685 C01 [X(C9H14N2O2)] 1.1703484 0.2691902 0.6595147 @ 0.000058276 0.000078054 -0.000124638 -0.000174897 -0.000051153 0.000136821 -0.000008768 0.000052056 0.000085783 -0.000068035 0.000005462 0.000108523 0.000060564 0.000015792 0.000003828 0.000005113 -0.000066764 -0.000072566 0.000030549 -0.000048443 -0.000012365 -0.000030023 -0.000040792 0.000007852 -0.000005473 -0.000026484 0.000026730 0.000001492 0.000061770 -0.000083477 -0.000011118 0.000065181 0.000038721 -0.000142666 -0.000024785 0.000239549 0.000333144 -0.000040641 -0.000355226 -0.000040693 0.000001088 0.000021780 0.000002485 -0.000004034 -0.000005515 0.000008991 -0.000011090 0.000001758 -0.000011158 0.000015409 -0.000010058 -0.000005288 0.000037548 -0.000020232 0.000018096 0.000005453 -0.000017203 0.000002508 0.000006695 -0.000022457 -0.000001489 -0.000025904 -0.000001243 -0.000013860 -0.000013862 -0.000011144 0.000014657 -0.000000891 0.000004115 0.000011843 -0.000006728 0.000006405 -0.000002996 -0.000010956 -0.000009964 -0.000018637 0.000006688 0.000048336 -0.000012617 0.000021328 0.000015886 168.10849999999994 AuxInfo=1/0/N:11,9,10,7,8,5,12,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249854 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,12,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24244.inp" -scrdir="/scratch/" chk=000249854-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 000249854 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000416 0.000086 0.136980 0.033199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.394868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.6631720240 158 368 158 49 49 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 27 27 27 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 0 168.10849999999994 AuxInfo=1/0/N:11,9,10,7,8,5,12,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718475 0.000000 3.570223 2.385176 0.000000 2.374417 2.395192 2.238860 0.000000 3.113055 4.653355 2.539429 3.461486 0.000000 2.513254 3.627951 1.480990 2.368149 1.561356 0.000000 4.614886 5.400497 3.177831 4.752450 1.564339 2.629314 0.000000 3.605511 4.590578 3.084325 3.585255 1.551606 2.628570 2.463070 0.000000 5.541582 6.106997 4.213740 5.611712 2.500719 3.858129 1.566837 2.442860 0.000000 4.919135 5.938640 4.336848 5.126166 2.422417 3.864096 2.489501 1.545826 1.556532 0.000000 3.109506 4.620760 2.510830 3.448049 2.570203 1.548569 3.137912 3.983586 4.643916 4.971443 0.000000 1.253955 3.561326 2.345417 1.396320 2.544477 1.557776 3.974909 3.056838 4.965366 4.511847 2.535446 0.000000 3.573339 1.253733 1.386489 1.434889 3.519431 2.409519 4.425877 3.652960 5.271920 5.080054 3.491890 2.363976 0.000000 2.836025 5.516431 3.441380 3.935819 1.108664 2.143064 2.192982 2.165913 3.030368 2.779212 2.737901 2.735118 4.314858 0.000000 5.058862 4.931455 2.776516 4.741096 2.220568 2.706100 1.108033 3.058470 2.207319 3.275294 3.112956 4.201535 4.105022 3.061580 0.000000 4.950242 6.270263 3.936386 5.453058 2.217037 3.152658 1.104170 3.360075 2.227767 3.229561 3.158846 4.492741 5.236140 2.376286 1.773364 0.000000 3.147677 4.804702 3.619406 3.411763 2.222819 3.031052 3.440063 1.104346 3.431936 2.224018 4.403407 2.884253 3.862908 2.442270 4.088999 4.209531 0.000000 4.077407 3.801243 2.676311 3.350330 2.194631 2.797437 2.862035 1.108135 2.813410 2.189668 4.265946 3.253728 3.076122 3.078542 3.075127 3.912727 1.791084 0.000000 6.224493 5.947036 4.303625 5.890588 3.203512 4.324290 2.206259 2.945307 1.105716 2.195075 5.181978 5.479268 5.306619 3.947880 2.329089 2.983066 3.988463 2.901469 0.000000 6.292366 7.190970 5.215097 6.612761 3.314663 4.725837 2.230726 3.385391 1.104282 2.221099 5.295837 5.846868 6.328727 3.572331 2.919987 2.395662 4.262239 3.881756 1.776575 0.000000 4.938803 6.764721 5.065267 5.623001 2.790474 4.307212 2.983349 2.183165 2.200523 1.107168 5.257047 4.806032 5.805776 2.695054 3.964164 3.412910 2.478060 3.091709 3.071379 2.427085 0.000000 5.717182 6.253272 4.982687 5.683469 3.415284 4.738074 3.432334 2.223013 2.227683 1.104226 5.956499 5.273454 5.562368 3.839905 4.049738 4.228279 2.708940 2.490876 2.424884 2.776772 1.782920 0.000000 2.873305 5.508082 3.450208 3.952425 2.815319 2.182789 3.503149 4.257076 4.941104 5.141882 1.103583 2.767665 4.317114 2.524142 3.773101 3.288634 4.513988 4.777602 5.662526 5.450294 5.193221 6.191719 0.000000 3.389233 4.405702 2.722118 3.393416 3.533793 2.198437 4.141274 4.814291 5.638202 5.936799 1.103872 2.781343 3.411622 3.750527 3.937796 4.207893 5.150667 4.941505 6.074850 6.340618 6.276985 6.870144 1.791544 0.000000 4.141243 5.089791 2.851780 4.318683 2.814976 2.195446 2.781020 4.288219 4.346447 5.014501 1.103956 3.505580 4.066480 3.098814 2.559974 2.620135 4.924718 4.528829 4.807160 4.887952 5.354891 6.000574 1.793723 1.791864 0.000000 4.538963 2.707200 1.017793 3.211628 2.981580 2.221658 3.107851 3.538091 4.102833 4.537491 2.927469 3.339241 2.102398 3.976526 2.380722 3.865754 4.276993 3.012926 3.988989 5.070285 5.369413 5.126618 3.961296 3.141819 2.888955 0.000000 2.742205 2.712033 3.210547 1.020232 4.374124 3.360637 5.723819 4.316235 6.494478 5.857652 4.361092 2.149416 2.155632 4.754060 5.743624 6.429496 3.939618 4.060962 6.762864 7.498998 6.307659 6.321225 4.766384 4.196004 5.284363 4.141785 0.000000 C9H14N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:11,9,10,7,8,5,12,13,6,4,3,1,2/E:(2,3)(4,5)/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s7;s8s9;s6;s1s4s6;s2s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1722248 0.5872011 0.5367298 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= 5671 NPrTT= 28756 LenC2= 5407 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.45D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.204707184619 -609.964235469839 0.240471714781 -610.432548336930 -0.468312867092 -610.553906039921 -0.121357702991 -610.569448371140 -0.015542331219 -610.576931004558 -0.007482633418 -610.577320851692 -0.000389847134 -610.577359474144 -0.000038622452 -610.577364907538 -0.000005433395 -610.577460681616 -0.000095774078 -610.577460426001 0.000000255615 -610.577460898885 -0.000000472884 -610.577460955313 -0.000000056428 -610.577460987598 -0.000000032285 -610.577460988684 -0.000000001086 -610.577460988715 -0.000000000030 -610.577460988735 -0.000000000021 -610.577460988750 -0.000000000015 -610.577460989 18 6.076427748895e+02 -3.113272290368e+03 1.050388882466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913352. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.48D+02 7.23D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 3.45D+01 1.63D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 1.15D-01 5.62D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 6.83D-05 8.81D-04. 45 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 8.44D-09 7.89D-06. 4 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 5.47D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 2.88D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.812 9.086 111.153 5.552 -3.104 98.625 181.013 36.410 220.250 13.143 -23.529 165.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1281.900S Fri Feb 2 21:53:07 2018 -18.76333 -18.75174 -14.05501 -14.03982 -10.04590 -10.02578 -9.97790 -9.91868 -9.90715 -9.90612 -9.89949 -9.89679 -9.89619 -0.99137 -0.96581 -0.90300 -0.83669 -0.76983 -0.71903 -0.65074 -0.64308 -0.61923 -0.59987 -0.55913 -0.52182 -0.51523 -0.47091 -0.46535 -0.45354 -0.43491 -0.42212 -0.38939 -0.38538 -0.37729 -0.37441 -0.37151 -0.36229 -0.35641 -0.34356 -0.31026 -0.30498 -0.29981 -0.29675 -0.29005 -0.28331 -0.25358 -0.24284 -0.23192 -0.21992 -0.06137 0.00246 0.03777 0.06109 0.07565 0.07960 0.09245 0.09397 0.09641 0.10650 0.11494 0.11919 0.13875 0.14959 0.15396 0.15465 0.16128 0.16948 0.17496 0.18337 0.18791 0.20707 0.21253 0.22097 0.22504 0.23074 0.23378 0.25254 0.25888 0.25993 0.26288 0.28280 0.30095 0.30703 0.31586 0.32167 0.33571 0.35008 0.36555 0.36843 0.37373 0.39713 0.40038 0.40913 0.42618 0.43456 0.44879 0.45480 0.46950 0.48241 0.48684 0.50461 0.51033 0.52177 0.55004 0.56537 0.57805 0.62516 0.65399 0.66263 0.68539 0.70622 0.73752 0.77866 0.78994 0.80160 0.81132 0.82555 0.85662 0.87744 0.89031 0.91292 0.92590 0.95277 0.96254 0.97979 0.99736 1.03535 1.05650 1.07268 1.08975 1.09141 1.11503 1.13793 1.16658 1.19585 1.21481 1.22913 1.24358 1.26958 1.38541 1.44546 1.46296 1.50836 1.63718 1.72475 22.35628 22.41597 22.52561 22.57705 22.60829 22.62433 22.65876 22.67257 22.68661 31.44149 31.50734 41.52825 41.55165 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.215499 -0.232782 -0.422837 -0.402743 -0.036482 0.177231 -0.484874 -0.468280 -0.428047 -0.440216 -0.721037 0.147664 0.156317 0.250965 0.195567 0.227188 0.244108 0.210848 0.213287 0.217345 0.206331 0.223286 0.246263 0.233622 0.232792 0.321876 0.348107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.215499 -0.232782 -0.100961 -0.054636 0.214483 0.177231 -0.062119 -0.013323 0.002585 -0.010600 -0.008361 0.147664 0.156317 0.00000 1.15271433e+00 2.35216224e-01 7.02377644e-01 1.19811978e+02 9.08639354e+00 1.11152586e+02 5.55246225e+00 -3.10443405e+00 9.86249187e+01 -19.8240 -0.0008 -0.0006 -0.0005 5.5715 17.4409 20.1687 64.5915 83.5061 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 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 11.4815 64.5082 83.4162 127.9624 159.6670 173.1949 222.2617 240.6308 262.4854 282.6189 327.9616 390.3714 450.2320 484.1528 505.9619 583.8976 599.1907 615.2801 638.0094 655.7701 703.3284 737.6754 752.2007 788.8764 831.9802 860.4418 897.5566 932.0800 936.1781 965.5408 967.6619 980.1389 1005.6871 1059.7262 1074.7430 1098.5833 1123.1034 1156.5485 1177.4237 1195.0133 1201.1760 1230.6875 1250.2951 1272.2296 1288.5543 1293.4722 1305.4777 1308.9253 1311.5797 1319.3778 1339.1387 1357.4994 1388.0158 1467.3924 1468.1965 1471.4337 1473.7967 1476.4464 1489.9875 1678.1033 1719.9441 2979.4671 2983.9508 2992.7420 2993.2582 2994.7408 3007.1890 3043.8811 3060.4437 3063.4479 3079.5595 3093.9378 3100.8931 3587.3038 3608.6460 2.2277 5.1507 2.9868 3.8892 6.8444 2.3355 1.4978 1.7719 2.2812 5.0158 3.3649 6.8369 1.3917 2.0446 3.1502 2.4067 5.5486 5.0092 2.0386 1.6810 9.0391 6.7350 1.9147 1.7258 2.0737 2.4223 2.5754 1.7728 1.9816 1.7362 2.7779 1.5927 1.5267 2.1900 3.1523 2.2835 3.4075 1.8412 1.6031 2.1067 1.5872 2.6026 1.2318 1.3478 1.4355 1.2417 1.8672 1.3025 1.5461 3.2356 1.6162 1.6675 1.2371 1.0792 1.0907 1.0582 1.0767 1.0630 1.1002 8.3850 9.4736 1.0645 1.0691 1.0458 1.0622 1.0645 1.0652 1.0983 1.0984 1.1026 1.1046 1.1007 1.1003 1.0802 1.0797 0.0002 0.0126 0.0122 0.0375 0.1028 0.0413 0.0436 0.0604 0.0926 0.2360 0.2132 0.6139 0.1662 0.2824 0.4751 0.4834 1.1737 1.1173 0.4889 0.4259 2.6345 2.1593 0.6383 0.6328 0.8457 1.0566 1.2224 0.9074 1.0233 0.9536 1.5325 0.9015 0.9098 1.4491 2.1453 1.6238 2.5324 1.4510 1.3094 1.7726 1.3492 2.3225 1.1345 1.2853 1.4043 1.2240 1.8749 1.3148 1.5671 3.3185 1.7077 1.8104 1.4042 1.3691 1.3852 1.3499 1.3780 1.3652 1.4391 13.9121 16.5118 5.5676 5.6084 5.5187 5.6073 5.6248 5.6756 5.9954 6.0618 6.0965 6.1722 6.2076 6.2337 8.1902 8.2837 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