Gaussian 09 GINC-KIMIK2021 CBGUSER 000026628 EM64L-G09RevD.01 28-Apr-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 214.1552999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,13,14,16,17,9,12,15,11,3,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s12;s3;s13s15;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21319.inp" -scrdir="/scratch/" chk=000026628.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 000026628 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 9 11 11 15 37 38 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 16 33 17 34 16 17 35 36 1.4209 1.362 1.2212 1.4104 1.0112 1.0114 1.5302 1.5315 1.0972 1.0971 1.528 1.0966 1.0966 1.5292 1.0972 1.097 1.5222 1.0972 1.0971 1.5212 1.0959 1.0961 1.0964 1.0964 1.0947 1.0945 1.0947 1.4847 1.38 1.38 1.3948 1.0859 1.3948 1.086 1.3948 1.3949 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 15 15 37 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 1 7 7 28 8 8 8 30 30 31 1 1 2 11 11 13 12 12 16 12 12 17 3 3 16 13 13 15 14 14 15 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 37 38 38 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 2 12 12 13 14 14 16 33 33 17 34 34 16 17 17 15 35 35 15 36 36 116.076 120.0372 120.0276 119.9343 113.4212 109.0525 109.4258 108.9487 109.0224 106.754 111.2173 109.6016 109.3579 109.6232 109.7705 107.1819 113.4298 108.823 109.1584 109.0809 109.403 106.7264 111.6629 110.2407 110.2939 109.2152 109.4018 105.8534 111.3641 109.7609 109.8153 109.437 109.1065 107.2636 108.8566 109.3957 109.475 110.0118 110.001 109.0864 110.9833 110.2337 111.0238 108.0949 108.3267 108.073 125.951 110.7868 123.2621 118.912 118.9124 122.1756 118.9053 121.7628 119.3316 118.9125 122.5112 118.5709 120.023 119.9863 119.9907 120.0122 119.2998 120.688 120.0039 119.3167 120.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 11 11 11 9 9 37 37 38 38 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 2 2 11 11 14 14 11 11 13 13 12 12 33 33 12 12 34 34 3 3 17 17 3 3 16 16 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 11 11 15 15 15 15 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 7 28 29 2 12 16 17 16 17 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 16 33 16 33 17 34 17 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 36 -179.9996 -59.7597 59.726 -0.0112 -179.9395 -179.8553 0.2076 -0.2038 179.859 -179.0426 -57.6657 59.559 -57.4425 63.9344 -178.8409 58.9917 -179.6314 -62.4066 176.9541 55.3444 -60.7799 55.296 -66.3137 177.562 -60.8558 177.5345 61.4102 -178.2874 -56.6933 59.844 60.3483 -178.0576 -61.5203 -57.1304 64.4636 -178.999 -177.062 61.5915 -56.0948 -55.5966 -176.943 65.3706 60.8079 -60.5386 -178.2249 179.3642 59.5058 -60.6868 57.1791 -62.6794 177.128 -58.2544 -178.1128 61.6946 -60.1006 -179.8297 60.4427 61.4344 -58.2946 -178.0222 178.5182 58.7892 -60.9385 149.942 -30.1197 -29.9886 149.9497 179.9436 -0.261 0.0074 179.8028 -179.9352 -0.7995 0.001 179.1367 -0.0105 179.9588 -179.8109 0.1584 -0.0065 179.8031 -179.1766 0.633 -179.932 0.0992 0.0052 -179.9637 179.9406 0.1337 0.0034 -179.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8149 LenP2D= 25831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00217 0.00357 0.00374 0.00383 0.00462 0.00494 0.00672 0.01548 0.01560 0.01888 0.02013 0.02085 0.02159 0.02167 0.02191 0.02217 0.02262 0.02307 0.02502 0.03461 0.03498 0.03539 0.03567 0.03683 0.04808 0.04814 0.04841 0.04873 0.04916 0.05352 0.05536 0.05594 0.05635 0.06015 0.08246 0.08383 0.08422 0.08446 0.08452 0.11229 0.12111 0.12218 0.12273 0.12291 0.12394 0.13525 0.15441 0.15990 0.15998 0.16000 0.16000 0.16004 0.16008 0.16015 0.16054 0.21302 0.21865 0.21909 0.21919 0.21987 0.22055 0.22217 0.22985 0.23748 0.24997 0.25004 0.25077 0.27020 0.29105 0.29319 0.29451 0.29510 0.29946 0.30155 0.30603 0.33838 0.33989 0.33997 0.34008 0.34015 0.34032 0.34041 0.34057 0.34077 0.34101 0.34127 0.34234 0.34269 0.34288 0.34327 0.34768 0.35151 0.35247 0.35395 0.35683 0.40719 0.42522 0.43576 0.44188 0.45727 0.45759 0.46171 0.46498 0.48934 0.50438 0.52589 0.92406 RFO step: Lambda=-9.96326699D-09. 1 2 3 0.00158288 0.00000129 0.00000000 0.00000091 0.00000001 0.00000001 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 R33 R34 R35 R36 R37 R38 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D88 D89 D90 D91 2.81349 2.65738 2.38166 2.62842 1.92002 1.92004 2.92000 2.92012 2.09790 2.09767 2.92286 2.09751 2.09776 2.92107 2.09808 2.09816 2.88914 2.09248 2.09256 2.91787 2.09615 2.09643 2.09026 2.09114 2.09094 2.08935 2.09104 2.79578 2.68677 2.68678 2.64863 2.06978 2.65105 2.06676 2.69999 2.69963 2.07261 2.07279 2.01711 2.11009 2.10990 2.06320 1.97669 1.90734 1.90658 1.90688 1.90784 1.85452 1.96859 1.90635 1.90582 1.91146 1.91303 1.85512 1.97721 1.90842 1.90889 1.90559 1.90589 1.85377 1.95133 1.91809 1.91641 1.90454 1.90535 1.86608 1.97177 1.90509 1.90512 1.91231 1.91150 1.85434 1.87043 1.89816 1.89477 1.95913 1.95691 1.88289 1.93735 1.94694 1.93656 1.88127 1.87758 1.88134 2.13076 1.95964 2.19278 2.06895 2.14168 2.07256 2.11164 2.06426 2.10728 2.10759 2.07583 2.09976 2.10530 2.10506 2.07283 2.09934 2.09613 2.08772 2.10241 2.09484 2.08594 -3.08172 -0.96004 1.08437 0.00932 -3.13177 -3.14111 0.00038 0.00026 -3.14144 -3.12285 -0.99303 1.02889 -0.99269 1.13713 -3.12414 1.02949 -3.12388 -1.10196 -3.13397 1.01958 -1.00361 1.01880 -1.11084 -3.13402 -1.00383 -3.13347 1.12654 -3.11497 -0.99729 1.05068 1.04128 -3.12423 -1.07626 -0.98759 1.13009 -3.10513 -3.13770 1.01334 -1.00657 -1.00648 -3.13863 1.12465 1.01345 -1.11870 -3.13860 -3.11277 1.08752 -1.03533 1.04493 -1.03797 3.12237 -0.98885 -3.07174 1.08860 -1.04780 3.13698 1.03902 1.08030 -1.01811 -3.11607 3.10784 1.00943 -1.08853 -3.13136 0.01328 0.01075 -3.12779 -3.13863 0.00259 0.00003 3.14125 3.13762 -0.00294 -0.00091 -3.14147 0.00107 -3.14111 -3.14015 0.00086 0.00070 -3.14045 3.14125 0.00010 3.14022 -0.00079 -0.00127 3.14090 -3.14110 0.00005 0.00039 3.14154 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00004 0.00004 0.00012 0.00006 0.00007 0.00001 -0.00022 -0.00021 0.00001 0.00001 0.00014 0.00020 -0.00009 -0.00003 2.81341 2.65733 2.38165 2.62842 1.92002 1.92004 2.92001 2.92012 2.09790 2.09768 2.92285 2.09751 2.09777 2.92108 2.09808 2.09816 2.88917 2.09249 2.09256 2.91787 2.09615 2.09643 2.09025 2.09116 2.09094 2.08935 2.09105 2.79583 2.68677 2.68677 2.64864 2.06978 2.65106 2.06676 2.70000 2.69963 2.07261 2.07279 2.01722 2.11008 2.10990 2.06321 1.97673 1.90736 1.90655 1.90686 1.90785 1.85451 1.96855 1.90638 1.90580 1.91146 1.91306 1.85513 1.97715 1.90843 1.90892 1.90560 1.90591 1.85377 1.95136 1.91808 1.91639 1.90452 1.90537 1.86608 1.97176 1.90508 1.90511 1.91233 1.91152 1.85433 1.87041 1.89823 1.89474 1.95912 1.95688 1.88291 1.93736 1.94695 1.93651 1.88129 1.87758 1.88135 2.13078 1.95962 2.19278 2.06896 2.14168 2.07254 2.11165 2.06428 2.10725 2.10760 2.07582 2.09976 2.10532 2.10506 2.07281 2.09935 2.09611 2.08772 2.10241 2.09482 2.08595 -3.08000 -0.95830 1.08615 0.00935 -3.13171 -3.14098 0.00027 0.00011 3.14137 -3.12249 -0.99268 1.02926 -0.99233 1.13748 -3.12376 1.02983 -3.12355 -1.10160 -3.13362 1.01995 -1.00325 1.01912 -1.11049 -3.13370 -1.00348 -3.13310 1.12689 -3.11458 -0.99692 1.05103 1.04166 -3.12387 -1.07591 -0.98724 1.13042 -3.10481 -3.13740 1.01363 -1.00625 -1.00620 -3.13836 1.12495 1.01375 -1.11841 -3.13829 -3.11243 1.08780 -1.03504 1.04528 -1.03769 3.12266 -0.98850 -3.07146 1.08889 -1.04822 3.13652 1.03858 1.07987 -1.01858 -3.11652 3.10742 1.00897 -1.08897 -3.13102 0.01371 0.01113 -3.12733 -3.13857 0.00265 0.00002 3.14124 3.13747 -0.00304 -0.00098 -3.14150 0.00111 -3.14107 -3.14010 0.00090 0.00082 -3.14038 3.14132 0.00011 3.14000 -0.00101 -0.00126 3.14092 -3.14096 0.00025 0.00030 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.006919 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.252237e-08 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 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 9 11 11 15 37 38 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 16 33 17 34 16 17 35 36 1.4888 1.4062 1.2603 1.3909 1.016 1.016 1.5452 1.5453 1.1102 1.11 1.5467 1.11 1.1101 1.5458 1.1103 1.1103 1.5289 1.1073 1.1073 1.5441 1.1092 1.1094 1.1061 1.1066 1.1065 1.1056 1.1065 1.4795 1.4218 1.4218 1.4016 1.0953 1.4029 1.0937 1.4288 1.4286 1.0968 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 15 15 37 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 1 7 7 28 8 8 8 30 30 31 1 1 2 11 11 13 12 12 16 12 12 17 3 3 16 13 13 15 14 14 15 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 37 38 38 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 2 12 12 13 14 14 16 33 33 17 34 34 16 17 17 15 35 35 15 36 36 115.5722 120.8992 120.8884 118.2124 113.2561 109.2824 109.2392 109.2564 109.3113 106.2561 112.7919 109.2257 109.1953 109.5186 109.6087 106.2906 113.2856 109.3445 109.3712 109.1823 109.1996 106.2135 111.8031 109.8982 109.8021 109.1224 109.1685 106.9186 112.9739 109.1537 109.1552 109.5674 109.521 106.2458 107.1678 108.7567 108.5623 112.2499 112.1227 107.8818 111.0018 111.5516 110.9568 107.789 107.5772 107.7926 122.0835 112.2793 125.6372 118.542 122.709 118.7487 120.9883 118.2736 120.7381 120.7561 118.9363 120.3076 120.6249 120.6109 118.7642 120.2834 120.0992 119.6173 120.4591 120.0254 119.5155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 11 11 11 9 9 37 37 38 38 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 2 2 11 11 14 14 11 11 13 13 12 12 33 33 12 12 34 34 3 3 17 17 3 3 16 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 9 11 11 15 15 15 15 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 7 28 29 2 12 16 17 16 17 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 16 33 16 33 17 34 17 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 -176.5696 -55.0061 62.13 0.5341 -179.4374 -179.9723 0.0217 0.0147 180.0086 -178.9262 -56.8967 58.9509 -56.8769 65.1526 -178.9998 58.9854 -178.9851 -63.1375 -179.5633 58.4175 -57.5023 58.3729 -63.6463 -179.5661 -57.5151 -179.5343 64.5459 -178.4745 -57.1406 60.1994 59.6612 -179.0049 -61.6649 -56.5846 64.7493 -177.9107 -179.7769 58.06 -57.6719 -57.6672 -179.8303 64.4378 58.0665 -64.0967 -179.8286 -178.3486 62.3102 -59.3199 59.8699 -59.4712 178.8987 -56.6568 -175.9979 62.372 -60.0346 179.7354 59.5315 61.8964 -58.3336 -178.5375 178.0659 57.8359 -62.368 -179.414 0.761 0.6158 -179.2092 -179.8305 0.1483 0.0015 179.9803 179.7723 -0.1686 -0.0524 -179.9932 0.0612 -179.9722 -179.9171 0.0495 0.0403 -179.9343 179.9803 0.0057 179.9214 -0.0454 -0.0726 179.9605 -179.9718 0.003 0.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 214.1552999999999 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12.300372 8.277776 8.289018 13.425064 13.432205 7.227700 7.273160 14.886079 15.609360 14.887582 2.511450 5.017993 0.000000 4.826974 5.855008 2.688186 8.905591 8.210610 10.436052 6.665563 11.291567 6.288369 12.793938 4.713908 3.448389 3.920192 2.170519 2.188138 3.453670 1.096874 8.640063 8.734540 8.618282 8.686594 10.749687 10.825471 6.409557 6.321424 11.157506 11.079567 6.824563 6.783631 13.148384 13.441065 13.078854 5.015258 2.503658 4.362268 0.000000 6.835191 7.216856 1.016032 11.280684 10.469478 12.795922 8.931289 13.714098 8.323326 15.202597 6.313271 4.845515 4.551792 4.058440 2.101990 3.374578 2.664223 11.054030 11.124328 10.817015 10.863329 13.072286 13.130679 8.711240 8.651841 13.585622 13.524882 8.735316 8.717568 15.521564 15.878313 15.464750 5.515065 4.776762 3.703703 2.469173 0.000000 7.141568 6.945149 1.016044 11.934804 10.939329 13.398965 9.448230 14.456711 8.582992 15.894116 6.298673 4.846119 4.056967 4.554648 2.101891 2.664442 3.374221 11.811277 11.846744 11.208886 11.223123 13.612471 13.640500 9.319938 9.292670 14.382795 14.352293 8.864423 8.874420 16.137211 16.652854 16.105798 4.783768 5.511716 2.471522 3.701535 1.743765 0.000000 1.5896499 0.1029795 0.0971420 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8044 LenP2D= 25487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.03D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 196 196 196 196 196 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.887961650214 -749.945950766852 -0.057989116638 -750.175437804686 -0.229487037834 -749.080802276126 1.094635528560 -750.185242545780 -1.104440269654 -750.304535797640 -0.119293251860 -750.306131885695 -0.001596088055 -750.306402449120 -0.000270563424 -750.306456397817 -0.000053948698 -750.306458756740 -0.000002358922 -750.306538887815 -0.000080131075 -750.306539000087 -0.000000112272 -750.306539047298 -0.000000047211 -750.306539136884 -0.000000089586 -750.306539154597 -0.000000017713 -750.306539154874 -0.000000000277 -750.306539154926 -0.000000000052 -750.306539154923 0.000000000003 -750.306539155 18 7.475813571569e+02 -3.948108306303e+03 1.350424470587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60800448e-01 1.31683978e+00 -1.67369907e-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 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003694478 0.023649714 -0.002388709 0.013205043 -0.054737689 0.003169947 0.012749195 -0.007898572 0.000662477 0.003311126 -0.003020404 -0.000196315 -0.000361547 0.005877287 0.000159344 -0.004697793 0.003218932 -0.000997844 -0.005291785 -0.000327015 0.000131667 -0.001686659 -0.004130315 0.000528636 0.030243099 -0.005859706 0.001614694 0.005294269 0.003298669 -0.000021385 -0.038338947 0.034653065 -0.003510923 0.041776672 -0.018096244 0.002417838 -0.024453255 -0.007307175 -0.007098840 -0.009682440 0.028508822 0.006264561 -0.035732671 0.022073081 -0.002504423 -0.002765092 -0.019535138 -0.007768834 0.013967534 0.011831471 0.008967043 -0.001262464 0.004695259 -0.006463167 -0.001752178 0.005838449 0.005394092 0.001580997 -0.006030036 -0.005297583 0.001027705 -0.004973082 0.006507420 0.001648861 -0.006139660 -0.005419028 0.001919091 -0.004490410 0.006646990 -0.000417746 0.004007240 0.005952922 -0.000546405 0.002229125 -0.006520234 -0.001723798 0.006236249 0.005137748 -0.002776389 0.004733305 -0.006094450 0.001174201 -0.006638663 0.004812282 0.000503745 -0.007451795 -0.003048996 0.002195121 -0.004126342 0.005677750 0.007334219 0.003480561 -0.000672123 0.001469014 -0.005127748 -0.004938723 0.003656605 -0.005538758 0.000036979 0.006242235 -0.001396672 -0.000308995 -0.005982804 -0.001293890 -0.002466978 -0.002044025 0.006049061 0.001974357 -0.002197865 0.003372668 0.000604447 -0.003890393 0.000366356 -0.000943645 0.054737689 0.011588249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.325588719813 -750.325682479734 -0.000093759921 -750.325847248203 -0.000164768469 -750.325846321098 0.000000927105 -750.325847584516 -0.000001263418 -750.325847592172 -0.000000007656 -750.325847601394 -0.000000009222 -750.325847602242 -0.000000000847 -750.325847602455 -0.000000000214 -750.325847602464 -0.000000000008 -750.325847602 10 7.464397923783e+02 -3.909381953600e+03 1.331865523829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V -18.785701 -18.737248 -14.020950 -10.007748 -9.961779 -9.939998 -9.907646 -9.906905 -9.906443 -9.904881 -9.904580 -9.890801 -9.890569 -9.886370 -9.886073 -9.884203 -9.877324 -0.984311 -0.906613 -0.852533 -0.767906 -0.729291 -0.704431 -0.681010 -0.678089 -0.656548 -0.609888 -0.573726 -0.560997 -0.543836 -0.516619 -0.510385 -0.498487 -0.482732 -0.479413 -0.449862 -0.433286 -0.413103 -0.397990 -0.393827 -0.385103 -0.378302 -0.376878 -0.373474 -0.365319 -0.360265 -0.343675 -0.343569 -0.329798 -0.327060 -0.325938 -0.303839 -0.298344 -0.297104 -0.282999 -0.279018 -0.278770 -0.271387 -0.270936 -0.266158 -0.238456 -0.226845 -0.209227 -0.182572 -0.062210 -0.036202 0.024950 0.049280 0.063564 0.087582 0.090373 0.095767 0.096644 0.102873 0.116244 0.118214 0.120546 0.143508 0.148368 0.151164 0.153433 0.156201 0.159101 0.164832 0.171841 0.172396 0.177689 0.181500 0.194554 0.195765 0.196505 0.199907 0.211541 0.213969 0.220374 0.223246 0.229352 0.244891 0.247866 0.249485 0.256760 0.260087 0.272522 0.281261 0.283614 0.287556 0.294140 0.306208 0.306658 0.311048 0.311641 0.321775 0.331130 0.335575 0.341849 0.350201 0.356801 0.358298 0.366550 0.368886 0.370746 0.377645 0.391232 0.401338 0.404610 0.409266 0.418483 0.430393 0.436816 0.438435 0.444696 0.448243 0.478423 0.486135 0.489861 0.490694 0.495321 0.504794 0.510607 0.523989 0.540456 0.551015 0.556023 0.590169 0.629079 0.635470 0.659482 0.666046 0.693712 0.717419 0.728669 0.742348 0.784602 0.815530 0.833012 0.843857 0.861425 0.876463 0.891621 0.908498 0.932268 0.935478 0.951055 0.953672 0.961674 0.984894 0.989210 0.994763 1.007833 1.018765 1.037033 1.054322 1.064318 1.068644 1.086185 1.097148 1.109822 1.135435 1.151645 1.155788 1.159946 1.180014 1.202019 1.203288 1.209391 1.222383 1.276062 1.286175 1.345388 1.404674 1.414116 1.470258 1.522074 1.693548 1.785375 22.278513 22.485067 22.492270 22.547686 22.574646 22.583548 22.591869 22.628995 22.658779 22.672245 22.680038 22.687000 22.716611 22.781946 31.480450 41.536670 41.577082 29.115748 29.117303 22.046888 15.956452 15.958000 15.958878 15.954491 15.953507 15.954890 15.954926 15.954969 15.957411 15.958027 15.958173 15.958962 15.958271 15.957729 2.473918 2.801199 1.859738 1.570733 1.354358 1.423574 1.624773 1.615846 1.511737 1.560826 1.627600 1.407896 1.547768 1.235213 1.282508 1.604034 1.326073 1.394762 1.676521 0.915027 0.944746 1.714490 1.319804 1.078316 1.439918 1.281878 1.463885 1.369115 1.108089 1.417362 1.216673 1.236286 1.183581 1.533333 1.468388 1.175287 1.255201 1.915871 1.109436 1.160570 1.020241 1.375463 1.529660 2.140416 1.258538 2.450426 1.564194 1.906201 1.377353 1.956963 1.283618 2.034101 0.968682 1.157558 0.983197 1.184345 1.194049 1.078974 1.806335 1.166591 1.241441 1.234770 1.160761 1.146401 1.257288 1.463810 1.318901 1.380354 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 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0.97681 1.21811 0.19719 0.21276 0.56181 1.17431 0.81422 0.72404 0.61854 0.85991 0.87620 0.91551 0.04693 0.13974 0.19956 1.17430 0.81424 0.72290 0.62081 0.85441 0.88135 0.91781 0.05436 0.13950 0.19221 1.17432 0.81424 0.72484 0.61217 0.85841 0.87737 0.91397 0.04443 0.13481 0.19703 1.17427 0.81421 0.72444 0.61629 0.85846 0.87957 0.93020 0.06360 0.12513 0.20874 1.17431 0.81428 0.72455 0.60687 0.85345 0.87932 0.91607 0.04358 0.14658 0.19673 1.17443 0.81413 0.74708 0.61678 0.71031 0.89244 0.97369 0.01147 0.10473 0.22575 1.17426 0.81436 0.72496 0.68432 0.87528 0.90756 0.91587 0.15328 0.21313 0.23270 1.17461 0.81387 0.80334 0.23032 0.86251 0.85223 0.73613 0.07494 0.09599 0.17711 1.17428 0.81395 0.74726 0.46557 0.89049 0.90959 0.83136 -0.08540 -0.21898 0.24554 1.17442 0.81401 0.75595 0.55450 0.91392 0.95937 0.72732 0.03838 0.17605 0.22155 1.17441 0.81399 0.75521 0.56193 0.94959 0.92186 0.72921 0.11948 0.07627 0.22488 1.17447 0.81411 0.77289 0.30781 0.85770 0.92607 0.76233 -0.09975 -0.19627 0.18089 1.17431 0.81415 0.74361 0.54067 0.93286 0.89120 0.81277 0.18221 0.04353 0.27271 1.17431 0.81415 0.74381 0.53322 0.90024 0.92255 0.81327 0.05714 0.16797 0.27441 0.51347 0.29619 0.51351 0.29531 0.51331 0.29340 0.51321 0.29395 0.51340 0.29838 0.51337 0.29824 0.51237 0.27790 0.51224 0.27804 0.51416 0.29061 0.51411 0.29109 0.51265 0.26204 0.51337 0.26465 0.51091 0.27893 0.51138 0.27325 0.51090 0.27915 0.51093 0.22383 0.51252 0.22219 0.51474 0.26471 0.51489 0.26643 0.49479 0.19528 0.49472 0.19487 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 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.293768 -0.271515 -0.685339 -0.368963 -0.371889 -0.351584 -0.394905 -0.355759 -0.270816 -0.695728 0.178964 0.226338 -0.335478 -0.326832 0.499749 -0.408032 -0.401068 0.190342 0.191185 0.193290 0.192842 0.188222 0.188391 0.209729 0.209718 0.195232 0.194796 0.225310 0.221981 0.210160 0.215370 0.209955 0.265246 0.265289 0.220549 0.218688 0.309925 0.310405 0.00000 -9.49298504e-01 1.41285281e+00 3.50960686e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4129 3.5911 0.0089 4.3264 -61.2182 -103.2552 -106.3837 -13.5527 -0.1599 -0.4293 29.0675 -12.9695 -16.0980 -13.5527 -0.1599 -0.4293 -417.5615 34.7022 9.5961 -62.9456 64.8582 4.2835 -0.6903 -9.4102 3.2811 0.5784 -11245.9630 -897.2410 -158.0517 -430.4772 -13.5350 -157.8906 -10.8077 -20.0024 -2.9588 -2145.1094 -2386.3532 -181.1181 -9.5323 -2.9876 13.6482 0 -750.3258476 7.128E-9 9.164E-6 21.6109461,-9.6424947,-11.9684514,-10.0760949,-0.1188557,-0.3192048 C01 [X(C14H21N1O2)] -0.9492985 1.4128528 0.0035096 @ 0.000011098 -0.000043901 -0.000009527 -0.000000453 0.000001338 -0.000021166 -0.000001321 -0.000001811 0.000006027 0.000001440 0.000000629 0.000002608 -0.000005262 0.000003798 -0.000004966 -0.000000036 -0.000002928 -0.000004374 0.000010056 0.000006844 -0.000004184 -0.000002531 0.000005200 0.000004501 -0.000042762 0.000017398 -0.000002710 0.000008768 0.000002677 0.000009780 0.000031853 0.000011019 -0.000001207 -0.000003798 0.000008080 -0.000004382 0.000005572 -0.000000694 -0.000007799 -0.000003559 -0.000003720 0.000001819 -0.000009938 0.000006303 0.000019194 -0.000000575 -0.000005953 -0.000009321 -0.000001202 -0.000002466 -0.000004333 0.000001715 0.000006162 0.000008001 -0.000001795 -0.000003506 0.000007698 -0.000000170 0.000005292 -0.000006943 0.000001982 -0.000004685 -0.000003459 0.000002280 0.000006361 -0.000002287 -0.000000224 -0.000005462 -0.000003812 -0.000001142 -0.000004422 0.000006527 0.000001821 0.000003885 0.000004933 -0.000002574 -0.000007453 0.000011987 -0.000002200 0.000011336 0.000014089 0.000004701 -0.000005567 -0.000009898 0.000001959 0.000004759 -0.000014335 0.000000523 -0.000001577 0.000001369 -0.000001366 0.000002506 0.000004650 -0.000004664 0.000004182 -0.000000323 -0.000002571 -0.000002303 -0.000015489 0.000000724 -0.000000957 0.000009342 0.000000258 -0.000004022 -0.000006090 0.000000986 -0.000000102 0.000015329 0.000001403 -0.000002398 0.000011613 0.000001003 -0.000003842 -0.000002860 214.1552999999999 AuxInfo=1/0/N:10,8,6,4,5,7,13,14,16,17,9,12,15,11,3,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s12;s3;s13s15;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000026628 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,13,14,16,17,9,12,15,11,3,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s12;s3;s13s15;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22112.inp" -scrdir="/scratch/" chk=000026628-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 000026628 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000048 0.000012 0.057038 0.019298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.429296e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.7508444300 212 492 212 64 64 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 38 38 38 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 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,8,6,4,5,7,13,14,16,17,9,12,15,11,3,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s12;s3;s13s15;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334226 0.000000 6.422690 6.513738 0.000000 5.003450 6.646091 11.097985 0.000000 3.825646 5.197486 10.170136 1.545197 0.000000 6.360657 7.749354 12.583822 1.545259 2.580894 0.000000 2.428544 4.229431 8.655344 2.575194 1.546710 3.960337 0.000000 7.585030 9.158637 13.593374 2.581806 3.964319 1.545766 5.156965 0.000000 1.488836 2.732217 7.893658 3.930435 2.546830 5.127711 1.528866 6.475094 0.000000 8.918045 10.310271 15.050416 3.960417 5.157067 2.576180 6.499938 1.544068 7.703869 0.000000 1.406227 1.260322 5.723748 6.289432 4.986146 7.563599 3.732262 8.864465 2.449804 10.138267 0.000000 2.396618 2.439272 4.245052 7.383687 6.216363 8.757053 4.814731 9.962016 3.763741 11.312050 1.479462 0.000000 3.708094 2.901858 3.726088 8.708047 7.463265 10.032388 6.133387 11.289757 4.940176 12.602026 2.494061 1.421778 0.000000 2.782915 3.718027 3.728471 7.383423 6.448320 8.858510 4.927980 9.904146 4.271459 11.341161 2.546291 1.421782 2.446923 0.000000 5.064459 5.148315 1.390900 9.834068 8.845200 11.297364 7.348343 12.360864 6.524353 13.793559 4.332926 2.854152 2.454699 2.457801 0.000000 4.853732 4.302859 2.449632 9.829949 8.671914 11.213754 7.266864 12.403973 6.195714 13.766286 3.792125 2.457215 1.401593 2.827597 1.428772 0.000000 4.185780 4.892998 2.449297 8.672671 7.811470 10.172252 6.277761 11.151688 5.674273 12.617029 3.826254 2.455508 2.823320 1.402875 1.428583 2.458991 0.000000 5.105629 6.936289 10.939192 1.110162 2.180147 2.179864 2.793447 2.813627 4.223366 4.250371 6.447981 7.420830 8.785265 7.272021 9.723075 9.831210 8.499348 0.000000 5.125075 6.886870 10.988686 1.110041 2.179498 2.180486 2.809354 2.807728 4.217522 4.249159 6.436015 7.432276 8.775172 7.328622 9.763243 9.837228 8.565624 1.776114 0.000000 4.133869 5.235695 10.474482 2.179258 1.109955 2.800588 2.184378 4.248069 2.790429 5.265745 5.165863 6.454440 7.633662 6.794062 9.135159 8.879675 8.165808 2.541573 3.094445 0.000000 4.138069 5.159386 10.502053 2.178964 1.110090 2.816260 2.185643 4.253722 2.767533 5.280670 5.134190 6.447510 7.603856 6.830761 9.154673 8.866142 8.209942 3.094788 2.526763 1.776389 0.000000 6.547647 7.776606 12.822887 2.181076 2.814477 1.110257 4.248287 2.179416 5.253605 2.800412 7.681640 8.923512 10.156605 9.106203 11.518649 11.370381 10.438506 2.532908 3.096543 2.576716 3.151672 0.000000 6.558320 7.724692 12.862992 2.181453 2.807752 1.110298 4.255226 2.179673 5.242528 2.803842 7.665750 8.928572 10.142559 9.149114 11.549840 11.371188 10.490881 3.096429 2.540198 3.115056 2.586381 1.775900 0.000000 2.656658 4.600693 8.495827 2.804493 2.187286 4.256127 1.107294 5.277133 2.161638 6.687163 3.967808 4.876342 6.219414 4.824530 7.235577 7.264584 6.107075 3.106230 2.582453 3.101794 2.553593 4.789071 4.465728 0.000000 2.630541 4.651755 8.454862 2.827040 2.186083 4.259434 1.107338 5.295939 2.162266 6.693081 3.982119 4.866661 6.232996 4.766222 7.201278 7.262986 6.044603 2.589942 3.169237 2.530167 3.101727 4.438494 4.798013 1.779311 0.000000 7.663216 9.330296 13.503395 2.809320 4.248377 2.178289 5.275554 1.109237 6.649653 2.182153 8.965694 9.995567 11.338563 9.862221 12.303264 12.407298 11.068023 3.139148 2.578257 4.779189 4.436205 3.093295 2.532264 5.160517 5.485977 0.000000 7.650994 9.371154 13.461140 2.806363 4.250969 2.178415 5.266981 1.109380 6.655986 2.181662 8.976484 9.987763 11.348035 9.818563 12.270119 12.403146 11.014293 2.581350 3.124177 4.446215 4.786573 2.534406 3.093631 5.439106 5.171125 1.774727 0.000000 2.121135 2.622921 8.239169 4.273970 2.846996 5.318878 2.200364 6.715869 1.106121 7.855334 2.681802 4.065959 5.082806 4.758436 6.862088 6.392541 6.136798 4.806151 4.443682 3.198839 2.613653 5.520221 5.199829 2.528354 3.101693 6.820062 7.065291 0.000000 2.118983 2.724189 8.236921 4.271961 2.821634 5.295430 2.199137 6.709630 1.106583 7.833882 2.731038 4.089220 5.130893 4.738879 6.864992 6.425457 6.115397 4.477780 4.800051 2.609613 3.123727 5.186292 5.459165 3.101342 2.546129 7.053978 6.843212 1.788772 0.000000 9.101578 10.336761 15.322576 4.286086 5.317059 2.845273 6.724079 2.198422 7.824174 1.106476 10.257771 11.486813 12.732452 11.608074 14.040077 13.936220 12.912596 4.817279 4.476526 5.483616 5.206459 3.165111 2.620216 6.859943 7.085854 2.547191 3.108299 7.819565 7.990137 0.000000 9.782290 11.284395 15.781351 4.780274 6.097318 3.539830 7.353854 2.204724 8.634749 1.105637 11.045755 12.163673 13.484343 12.101880 14.559058 14.607632 13.336201 4.939341 4.937337 6.257344 6.268782 3.816383 3.821159 7.462085 7.474668 2.532142 2.528365 8.819988 8.806979 1.787240 0.000000 9.086428 10.367919 15.281311 4.280433 5.313902 2.840681 6.712802 2.197894 7.824197 1.106531 10.261988 11.475201 12.735833 11.566814 14.006783 13.927748 12.862640 4.468945 4.811146 5.188085 5.504116 2.611405 3.163681 7.069434 6.839560 3.108339 2.549009 8.029924 7.797594 1.785549 1.787325 0.000000 4.049350 2.561984 4.621168 8.940462 7.586615 10.165884 6.396360 11.506380 5.042588 12.740880 2.668601 2.167109 1.095278 3.431724 3.453135 2.175628 3.918393 9.108525 9.071038 7.676146 7.616873 10.231796 10.191768 6.573894 6.613764 11.604227 11.636722 5.029209 5.106001 12.805584 13.674617 12.829612 0.000000 2.418683 4.024475 4.616632 6.511399 5.721813 8.020329 4.177328 8.981633 3.826462 10.449113 2.765417 2.173089 3.434854 1.093684 3.451130 3.921218 2.170887 6.335948 6.421803 6.137010 6.200410 8.313468 8.377815 4.009897 3.913570 8.916450 8.851933 4.445720 4.398379 10.762805 11.166439 10.705538 4.327731 0.000000 5.830864 4.964015 2.690386 10.829148 9.620358 12.181718 8.256972 13.408868 7.106812 14.745773 4.663640 3.449790 2.170076 3.924375 2.189337 1.096778 3.454240 10.859940 10.852672 9.789674 9.762630 12.311741 12.300371 8.277776 8.289018 13.425063 13.432205 7.227699 7.273160 14.886079 15.609359 14.887582 2.511450 5.017992 0.000000 4.826974 5.855008 2.688186 8.905590 8.210610 10.436051 6.665563 11.291566 6.288369 12.793937 4.713907 3.448389 3.920192 2.170518 2.188138 3.453670 1.096874 8.640062 8.734540 8.618282 8.686593 10.749687 10.825470 6.409557 6.321424 11.157506 11.079567 6.824563 6.783630 13.148383 13.441065 13.078853 5.015257 2.503658 4.362267 0.000000 6.835191 7.216856 1.016032 11.280683 10.469478 12.795921 8.931289 13.714097 8.323326 15.202596 6.313270 4.845515 4.551793 4.058439 2.101990 3.374578 2.664223 11.054030 11.124328 10.817015 10.863329 13.072285 13.130679 8.711240 8.651841 13.585622 13.524882 8.735316 8.717567 15.521564 15.878312 15.464750 5.515064 4.776762 3.703703 2.469173 0.000000 7.141568 6.945150 1.016043 11.934804 10.939329 13.398965 9.448231 14.456711 8.582992 15.894116 6.298673 4.846119 4.056967 4.554647 2.101891 2.664443 3.374221 11.811277 11.846744 11.208886 11.223123 13.612471 13.640499 9.319939 9.292670 14.382795 14.352293 8.864423 8.874420 16.137210 16.652854 16.105798 4.783768 5.511716 2.471522 3.701535 1.743765 0.000000 C14H21NO2 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 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,8,6,4,5,7,13,14,16,17,9,12,15,11,3,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s12;s12;s3;s13s15;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5896500 0.1029795 0.0971420 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= 10440 NPrTT= 52423 LenC2= 8044 LenP2D= 25487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.03D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 196 196 196 196 196 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.931900379717 -750.064726158767 -0.132825779050 -750.148016686058 -0.083290527292 -749.450532210346 0.697484475713 -750.265058947591 -0.814526737245 -750.311072745022 -0.046013797431 -750.325238721070 -0.014165976047 -750.325632576409 -0.000393855340 -750.325695680221 -0.000063103812 -750.325702804337 -0.000007124116 -750.325834371595 -0.000131567258 -750.325833827752 0.000000543843 -750.325834652830 -0.000000825077 -750.325834641394 0.000000011435 -750.325834683405 -0.000000042010 -750.325834685207 -0.000000001802 -750.325834685281 -0.000000000075 -750.325834685300 -0.000000000019 -750.325834685 18 7.464398184622e+02 -3.909382091326e+03 1.331865593748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737262. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 4.87D+02 1.72D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.62D+02 3.38D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 4.54D-01 9.88D-02. 113 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.41D-04 2.10D-03. 61 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.62D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.90D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 7.85D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.097 22.633 167.438 1.127 -0.892 98.481 406.977 59.521 347.299 2.423 -3.677 161.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1893.700S 2017-04-28T18:04:12.000+02:00 -18.78570 -18.73725 -14.02095 -10.00775 -9.96178 -9.94000 -9.90765 -9.90691 -9.90644 -9.90488 -9.90458 -9.89080 -9.89057 -9.88637 -9.88607 -9.88420 -9.87732 -0.98431 -0.90661 -0.85253 -0.76791 -0.72929 -0.70443 -0.68101 -0.67809 -0.65655 -0.60989 -0.57373 -0.56100 -0.54384 -0.51662 -0.51039 -0.49849 -0.48273 -0.47941 -0.44986 -0.43329 -0.41310 -0.39799 -0.39383 -0.38510 -0.37830 -0.37688 -0.37347 -0.36532 -0.36026 -0.34367 -0.34357 -0.32980 -0.32706 -0.32594 -0.30384 -0.29834 -0.29710 -0.28300 -0.27902 -0.27877 -0.27139 -0.27094 -0.26616 -0.23846 -0.22685 -0.20923 -0.18257 -0.06221 -0.03620 0.02495 0.04928 0.06356 0.08758 0.09037 0.09577 0.09664 0.10287 0.11624 0.11821 0.12055 0.14351 0.14837 0.15116 0.15343 0.15620 0.15910 0.16483 0.17184 0.17240 0.17769 0.18150 0.19455 0.19577 0.19651 0.19991 0.21154 0.21397 0.22037 0.22325 0.22935 0.24489 0.24787 0.24948 0.25676 0.26008 0.27252 0.28126 0.28362 0.28755 0.29414 0.30621 0.30666 0.31105 0.31164 0.32177 0.33113 0.33557 0.34185 0.35020 0.35680 0.35830 0.36655 0.36889 0.37075 0.37764 0.39123 0.40134 0.40461 0.40927 0.41848 0.43039 0.43682 0.43843 0.44470 0.44824 0.47842 0.48613 0.48986 0.49069 0.49532 0.50479 0.51061 0.52399 0.54046 0.55101 0.55602 0.59017 0.62908 0.63547 0.65948 0.66605 0.69371 0.71742 0.72867 0.74235 0.78460 0.81553 0.83301 0.84386 0.86143 0.87646 0.89162 0.90850 0.93227 0.93548 0.95106 0.95367 0.96168 0.98489 0.98921 0.99476 1.00783 1.01877 1.03703 1.05432 1.06432 1.06864 1.08619 1.09715 1.10982 1.13544 1.15164 1.15579 1.15995 1.18001 1.20202 1.20329 1.20939 1.22238 1.27606 1.28618 1.34539 1.40468 1.41412 1.47026 1.52208 1.69355 1.78537 22.27851 22.48507 22.49227 22.54769 22.57465 22.58355 22.59187 22.62900 22.65878 22.67225 22.68004 22.68700 22.71661 22.78195 31.48045 41.53667 41.57708 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 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.293767 -0.271515 -0.685339 -0.368953 -0.371879 -0.351580 -0.394889 -0.355741 -0.270823 -0.695744 0.178966 0.226340 -0.335477 -0.326838 0.499741 -0.408015 -0.401072 0.190338 0.191180 0.193284 0.192838 0.188217 0.188388 0.209724 0.209714 0.195227 0.194792 0.225309 0.221978 0.210163 0.215374 0.209957 0.265245 0.265293 0.220546 0.218686 0.309925 0.310406 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 17 O O N C C C C C C C C C C C C C C -0.293767 -0.271515 -0.065009 0.012566 0.014243 0.025026 0.024550 0.034278 0.176464 -0.060250 0.178966 0.226340 -0.070232 -0.061546 0.499741 -0.187468 -0.182386 0.00000 -9.53325924e-01 -1.41007694e+00 1.40128636e-02 2.67097181e+02 2.26331079e+01 1.67437910e+02 1.12681704e+00 -8.92387158e-01 9.84805624e+01 -5.8302 -0.0010 -0.0009 0.0009 3.5762 7.4140 18.2133 28.9326 35.3759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0694 28.9089 35.0529 51.9328 77.2597 78.4585 85.7975 101.5051 122.8467 137.6657 165.9922 173.3209 177.7461 231.4266 254.9660 293.5771 332.9078 348.7577 364.9224 406.9633 410.6053 415.9690 425.7600 466.9783 508.6692 521.2774 608.2319 634.2411 678.1683 722.5256 735.5388 755.5171 767.8389 780.0549 825.3134 826.3484 827.8644 843.8026 889.4194 913.1309 915.4972 974.0998 984.9708 997.3666 999.7273 1004.1465 1017.7094 1031.5905 1056.8397 1063.3447 1080.2458 1088.6168 1125.5172 1131.0096 1151.7380 1181.1278 1191.5972 1227.1491 1232.0219 1253.0250 1266.3768 1277.7921 1279.3075 1289.5112 1296.0966 1308.9613 1320.7961 1325.5883 1351.2495 1357.1653 1375.5512 1389.4906 1391.2186 1447.5031 1462.3629 1463.8559 1467.9055 1472.7786 1477.3696 1479.4661 1486.4438 1490.4282 1517.4987 1570.2407 1610.7274 1631.9453 1645.6600 2952.4175 2954.2016 2961.0847 2968.5291 2972.0571 2986.2055 2986.9447 2995.9887 2998.3075 3015.5097 3032.8495 3042.4788 3068.4371 3069.9291 3070.8714 3123.2249 3126.0365 3158.6098 3173.7403 3560.9653 3700.9595 4.1883 4.0334 1.9821 2.8770 1.9495 3.9871 3.9958 3.9585 2.0316 2.1716 4.5772 3.3559 4.2655 1.1190 4.4883 4.9174 5.6872 3.4700 3.3520 1.2015 1.1776 2.2555 3.7561 3.0055 2.8461 5.1395 6.3593 6.9082 3.9907 1.0637 1.0862 4.2978 1.1388 7.2539 1.2722 3.1898 1.4312 1.8429 1.9008 1.2018 7.6301 1.3613 1.3495 3.3875 1.1682 3.5929 1.4796 3.2482 3.7487 3.4940 2.1700 2.2979 2.8615 1.2250 1.4698 1.1339 1.5839 1.2910 1.3365 2.6876 1.1895 1.3405 1.0909 1.0852 1.1093 1.3192 1.4154 2.7909 1.5142 1.6537 1.6044 1.2174 4.8007 4.2190 1.0729 1.0739 1.0734 1.0755 1.0425 1.0762 1.0847 1.0957 3.1911 7.2903 10.1471 3.1208 1.4607 1.0588 1.0588 1.0591 1.0587 1.0365 1.0596 1.0970 1.0568 1.0999 1.1030 1.1039 1.1047 1.1013 1.1068 1.0993 1.0894 1.0893 1.0953 1.0948 1.0450 1.1040 0.0008 0.0020 0.0014 0.0046 0.0069 0.0145 0.0173 0.0240 0.0181 0.0242 0.0743 0.0594 0.0794 0.0353 0.1719 0.2497 0.3714 0.2487 0.2630 0.1172 0.1170 0.2299 0.4012 0.3861 0.4339 0.8228 1.3861 1.6373 1.0814 0.3272 0.3462 1.4454 0.3956 2.6006 0.5106 1.2833 0.5779 0.7731 0.8859 0.5904 3.7679 0.7610 0.7714 1.9854 0.6879 2.1345 0.9029 2.0366 2.4669 2.3277 1.4919 1.6044 2.1357 0.9232 1.1487 0.9320 1.3250 1.1454 1.1952 2.4862 1.1239 1.2896 1.0519 1.0632 1.0979 1.3317 1.4548 2.8895 1.6290 1.7946 1.7886 1.3848 5.4746 5.2084 1.3518 1.3558 1.3627 1.3745 1.3406 1.3878 1.4120 1.4340 4.3295 10.5908 15.5108 4.8969 2.3307 5.4377 5.4444 5.4715 5.4969 5.3944 5.5670 5.7667 5.5886 5.8259 5.9096 5.9824 6.0247 6.1094 6.1456 6.1081 6.2610 6.2716 6.4383 6.4971 7.8075 8.9095 0.0072 0.7344 0.1157 1.7924 0.6386 1.4460 1.0116 0.6619 0.0375 0.0284 1.3963 1.0892 1.3469 0.0021 4.0012 10.7166 0.0445 10.5106 4.8338 235.8640 79.8012 1.3664 1.1066 4.5666 3.4453 1.8822 11.1124 2.0794 26.5201 13.3853 0.1336 13.6927 1.3664 18.7210 0.7786 2.3924 1.9406 72.5025 3.0942 0.3697 13.2495 0.2006 0.2206 23.5773 2.0941 8.8211 14.1812 2.6482 217.3768 219.9917 7.2206 21.8884 0.3836 14.2176 0.8173 186.9717 0.4998 0.9107 0.1336 374.4161 0.8683 27.5953 1.7958 0.5428 0.2453 2.3761 1.3380 116.1156 5.3124 0.0368 2.8775 11.2021 13.0040 6.5953 0.0198 0.0225 0.8308 0.3504 12.4020 3.3160 0.2108 30.1737 72.1978 31.0841 345.0001 91.5609 328.0701 0.4029 0.1427 16.2572 117.0503 37.5617 15.7363 0.1474 53.5875 0.8255 0.4035 39.0898 44.4284 38.2696 140.9553 55.9109 15.8011 22.8687 9.6562 3.8232 108.8480 22.8999 8 8 7 6 6 6 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