Gaussian 09 GINC-KIMIK2033 CBGUSER 000096551 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s6;s7;s2s3s5;s8;s9;s10;s11;s13s15;s14s16;s5;s5;s8;s9;s10;s11;s1;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-767.inp" -scrdir="/scratch/" chk=000096551.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 000096551 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 16 16 14 12 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 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 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 0 0 2 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 4 25 12 12 32 33 5 6 7 12 19 20 8 10 9 11 13 21 14 22 15 23 16 24 17 26 18 27 17 28 18 29 30 31 1.4412 0.9723 1.227 1.3797 1.015 1.0147 1.5554 1.5358 1.5391 1.5259 1.0942 1.1008 1.3732 1.3733 1.3718 1.3717 1.395 1.0827 1.395 1.0848 1.3948 1.0848 1.3948 1.0829 1.3948 1.0862 1.3948 1.086 1.395 1.0861 1.3949 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 12 32 1 1 1 5 5 6 4 4 4 12 12 19 4 4 8 4 4 9 6 6 13 7 7 14 6 6 15 7 7 16 2 2 3 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 32 33 33 5 6 7 6 7 7 12 19 20 19 20 20 8 10 10 9 11 11 13 21 21 14 22 22 15 23 23 16 24 24 3 5 5 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 108.7164 122.363 120.9191 116.7176 104.9526 110.5181 106.3578 111.108 113.8835 109.8 115.4051 114.363 107.8026 107.3294 105.345 105.8084 118.405 118.3999 123.195 118.284 118.2853 123.4306 118.408 124.0595 117.5048 118.2867 123.3399 118.3662 118.4061 123.0225 118.5671 118.286 123.7216 117.9805 123.352 124.5633 112.079 119.9901 120.0374 119.9711 119.9916 120.0206 119.9873 119.9958 120.022 119.982 120.0002 120.0375 119.9615 120.005 119.9991 119.9958 120.0047 119.9961 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 32 32 33 33 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 19 19 20 20 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 7 2 5 2 5 12 19 20 12 19 20 12 19 20 8 10 8 10 8 10 9 11 9 11 9 11 2 3 2 3 2 3 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 -72.2954 47.5686 166.6982 -179.7118 -0.5361 0.5023 179.678 57.1419 -177.6139 -60.2586 -62.3285 62.9157 -179.729 173.0581 -61.6977 55.6576 -152.9796 27.0414 -36.8897 143.1312 89.9979 -89.9812 -29.5955 150.4249 -144.6863 35.3342 90.0026 -89.9769 3.8046 -175.3593 -124.9944 55.8417 122.5759 -56.588 -179.9776 -1.9446 0.0004 178.0334 179.986 0.7594 0.008 -179.2186 -179.9832 -0.9744 -0.0048 179.004 179.9895 1.2692 0.0111 -178.7092 -0.0106 179.5616 -178.1734 1.3988 0.003 179.7562 -179.056 0.6973 -0.0061 -179.8029 179.2555 -0.5412 -0.0157 -179.6945 178.7791 -0.8997 0.0123 179.8583 -179.5601 0.2858 -0.0079 179.8729 -179.7612 0.1196 -0.0038 -179.8498 179.793 -0.053 0.0144 -179.8664 179.6935 -0.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8869 LenP2D= 29467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.28D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00234 0.00350 0.00789 0.01489 0.01569 0.01831 0.01940 0.02095 0.02147 0.02156 0.02156 0.02156 0.02157 0.02160 0.02160 0.02175 0.02196 0.02217 0.02251 0.02303 0.02327 0.02336 0.02361 0.02480 0.03762 0.04344 0.05602 0.06538 0.08122 0.08789 0.09078 0.13257 0.14397 0.15569 0.15850 0.15941 0.15985 0.16000 0.16001 0.16003 0.16007 0.16017 0.16025 0.16032 0.16184 0.17088 0.19981 0.21976 0.22000 0.22028 0.22039 0.22349 0.23756 0.24000 0.24742 0.25677 0.27594 0.28718 0.29481 0.31269 0.32307 0.33575 0.34708 0.35254 0.35259 0.35263 0.35272 0.35279 0.35330 0.35393 0.35623 0.35705 0.35933 0.38733 0.42446 0.42617 0.43492 0.43726 0.44557 0.45137 0.45305 0.45807 0.46150 0.46560 0.46693 0.49205 0.49616 0.50281 0.50463 0.52473 0.55435 0.87764 RFO step: Lambda=-1.51174397D-08. 1 2 0.00147545 0.00000096 0.00000057 0.00000002 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 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 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 2.77852 1.90490 2.41128 2.60262 1.92407 1.92879 2.96418 2.92058 2.91838 2.89498 2.08700 2.09144 2.67821 2.68025 2.67650 2.67825 2.67270 2.07144 2.67079 2.06616 2.66551 2.06801 2.66963 2.07092 2.66852 2.07150 2.67185 2.07148 2.67441 2.07111 2.67236 2.07134 2.07087 2.07117 1.84262 2.13038 2.07016 2.08265 1.87998 1.91700 1.86384 1.96772 1.88506 1.94610 1.96298 1.94191 1.85529 1.94649 1.88252 1.86875 2.15085 2.06214 2.06976 2.08970 2.11344 2.07901 2.10806 2.10453 2.07059 2.10046 2.06615 2.11634 2.10750 2.06486 2.11074 2.10319 2.09408 2.08551 2.11288 2.13486 2.03516 2.09762 2.09027 2.09530 2.10081 2.08861 2.09376 2.09957 2.09003 2.09358 2.09809 2.09001 2.09503 2.08384 2.09907 2.10027 2.08476 2.10004 2.09834 -0.88099 1.26817 -2.90220 3.13347 -0.03308 -0.01129 3.10534 1.04363 -3.04139 -1.01278 -1.07419 1.12397 -3.13059 3.05083 -1.03419 0.99443 -2.58540 0.58852 -0.48875 2.68517 1.63522 -1.47404 0.35362 -2.83741 -1.66419 1.42797 2.44781 -0.74321 -0.60922 2.55767 -2.80491 0.36198 1.43101 -1.68528 -3.11597 0.02971 -0.00683 3.13885 3.11437 -0.04188 0.00357 3.13051 3.09124 -0.07300 -0.00190 3.11704 -3.08516 0.08731 0.00730 -3.10341 0.00613 -3.13461 -3.13947 0.00297 -0.00626 3.13210 -3.12454 0.01382 0.00042 3.13863 -3.12613 0.01208 -0.00457 -3.13458 3.10630 -0.02372 -0.00201 -3.14063 3.13873 0.00011 0.00900 3.14080 -3.12935 0.00244 -0.00123 3.13739 -3.13943 -0.00081 -0.00361 -3.13541 3.12637 -0.00543 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00007 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00007 -0.00001 0.00012 0.00002 -0.00004 -0.00004 0.00003 0.00001 0.00002 -0.00009 0.00009 0.00000 -0.00005 0.00010 -0.00005 0.00001 -0.00003 0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00013 0.00004 0.00015 -0.00025 -0.00014 0.00019 0.00030 0.00002 0.00004 0.00002 0.00009 0.00011 0.00009 -0.00001 0.00001 -0.00001 -0.00062 -0.00071 -0.00068 -0.00077 -0.00065 -0.00074 0.00092 0.00075 0.00093 0.00076 0.00095 0.00078 -0.00033 -0.00045 -0.00031 -0.00043 -0.00036 -0.00048 -0.00004 -0.00013 0.00005 -0.00004 0.00003 0.00004 -0.00005 -0.00004 -0.00019 -0.00023 -0.00003 -0.00006 0.00020 0.00031 0.00003 0.00014 -0.00003 -0.00005 0.00006 0.00004 -0.00002 0.00005 0.00002 0.00009 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 -0.00009 -0.00010 0.00000 0.00001 0.00002 0.00003 0.00007 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00007 -0.00006 -0.00006 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00009 0.00005 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00015 0.00000 0.00001 -0.00001 -0.00003 0.00008 -0.00001 -0.00004 0.00000 -0.00001 -0.00010 0.00004 0.00000 0.00005 0.00000 0.00002 -0.00010 0.00012 -0.00002 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00005 -0.00010 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00043 0.00041 0.00045 -0.00037 -0.00033 0.00011 0.00016 0.00031 0.00033 0.00037 0.00025 0.00027 0.00031 0.00028 0.00030 0.00035 -0.00112 -0.00100 -0.00112 -0.00100 -0.00116 -0.00103 -0.00021 -0.00001 -0.00018 0.00003 -0.00012 0.00008 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0.00004 0.00002 0.00006 -0.00008 0.00006 -0.00016 0.00011 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00056 0.00045 0.00060 -0.00062 -0.00047 0.00030 0.00046 0.00033 0.00037 0.00039 0.00033 0.00038 0.00040 0.00027 0.00032 0.00034 -0.00175 -0.00171 -0.00180 -0.00177 -0.00181 -0.00177 0.00071 0.00075 0.00076 0.00079 0.00082 0.00086 -0.00131 -0.00147 -0.00130 -0.00146 -0.00141 -0.00156 -0.00003 -0.00013 -0.00006 -0.00016 0.00001 0.00001 0.00004 0.00004 -0.00007 -0.00013 -0.00011 -0.00017 0.00008 0.00021 0.00012 0.00024 0.00003 -0.00002 0.00013 0.00009 0.00001 0.00000 0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00015 -0.00016 0.00001 -0.00001 0.00006 0.00004 0.00008 0.00008 0.00009 0.00009 -0.00003 0.00000 -0.00003 -0.00001 -0.00007 -0.00007 -0.00006 -0.00007 2.77855 1.90490 2.41130 2.60253 1.92407 1.92879 2.96430 2.92062 2.91841 2.89495 2.08695 2.09144 2.67826 2.68023 2.67654 2.67825 2.67269 2.07145 2.67075 2.06617 2.66553 2.06800 2.66965 2.07090 2.66852 2.07150 2.67186 2.07148 2.67440 2.07111 2.67234 2.07134 2.07087 2.07117 1.84273 2.13036 2.07017 2.08265 1.87996 1.91706 1.86381 1.96761 1.88506 1.94621 1.96289 1.94190 1.85525 1.94658 1.88253 1.86879 2.15066 2.06235 2.06973 2.08961 2.11357 2.07897 2.10809 2.10450 2.07059 2.10049 2.06611 2.11636 2.10749 2.06483 2.11077 2.10321 2.09414 2.08542 2.11294 2.13469 2.03527 2.09760 2.09028 2.09531 2.10082 2.08861 2.09375 2.09960 2.09001 2.09357 2.09810 2.08996 2.09507 2.08383 2.09907 2.10028 2.08475 2.10003 2.09837 -0.88043 1.26862 -2.90160 3.13285 -0.03355 -0.01099 3.10580 1.04395 -3.04102 -1.01239 -1.07386 1.12435 -3.13020 3.05110 -1.03387 0.99476 -2.58715 0.58681 -0.49056 2.68340 1.63342 -1.47582 0.35433 -2.83666 -1.66343 1.42876 2.44864 -0.74235 -0.61054 2.55620 -2.80621 0.36052 1.42960 -1.68685 -3.11599 0.02958 -0.00689 3.13868 3.11437 -0.04187 0.00361 3.13055 3.09117 -0.07314 -0.00201 3.11687 -3.08508 0.08752 0.00741 -3.10317 0.00616 -3.13463 -3.13934 0.00305 -0.00625 3.13210 -3.12446 0.01389 0.00042 3.13863 -3.12613 0.01208 -0.00459 -3.13462 3.10615 -0.02388 -0.00200 -3.14064 3.13879 0.00014 0.00908 3.14088 -3.12927 0.00253 -0.00126 3.13738 -3.13946 -0.00082 -0.00368 -3.13548 3.12631 -0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.006524 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.637854e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 4 25 12 12 32 33 5 6 7 12 19 20 8 10 9 11 13 21 14 22 15 23 16 24 17 26 18 27 17 28 18 29 30 31 1.4703 1.008 1.276 1.3772 1.0182 1.0207 1.5686 1.5455 1.5443 1.532 1.1044 1.1067 1.4172 1.4183 1.4163 1.4173 1.4143 1.0962 1.4133 1.0934 1.4105 1.0943 1.4127 1.0959 1.4121 1.0962 1.4139 1.0962 1.4152 1.096 1.4142 1.0961 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 12 32 1 1 1 5 5 6 4 4 4 12 12 19 4 4 8 4 4 9 6 6 13 7 7 14 6 6 15 7 7 16 2 2 3 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 32 33 33 5 6 7 6 7 7 12 19 20 19 20 20 8 10 10 9 11 11 13 21 21 14 22 22 15 23 23 16 24 24 3 5 5 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 105.5745 122.0616 118.6113 119.3269 107.7149 109.8361 106.79 112.7421 108.0062 111.5033 112.4703 111.2631 106.3003 111.5255 107.8603 107.0713 123.2345 118.1519 118.5885 119.7308 121.0909 119.1187 120.7832 120.5804 118.636 120.3476 118.3818 121.2575 120.7507 118.3075 120.9364 120.504 119.9819 119.4907 121.0594 122.3182 116.6062 120.1846 119.7636 120.0517 120.3676 119.6687 119.9635 120.2965 119.7501 119.9532 120.2117 119.7485 120.0365 119.3955 120.2677 120.3366 119.4478 120.3236 120.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 32 32 33 33 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 19 19 20 20 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 7 2 5 2 5 12 19 20 12 19 20 12 19 20 8 10 8 10 8 10 9 11 9 11 9 11 2 3 2 3 2 3 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 -50.4768 72.6608 -166.2836 179.5348 -1.8952 -0.6471 177.9229 59.7953 -174.259 -58.0279 -61.5467 64.399 -179.3699 174.7997 -59.2547 56.9765 -148.1327 33.7195 -28.0035 153.8487 93.6915 -84.4563 20.2608 -162.5714 -95.351 81.8168 140.2495 -42.5827 -34.9059 146.5437 -160.7094 20.7402 81.9909 -96.5595 -178.5317 1.7025 -0.3916 179.8427 178.4401 -2.3996 0.2044 179.3648 177.1149 -4.1828 -0.1089 178.5933 -176.7668 5.0026 0.4181 -177.8125 0.3512 -179.6001 -179.8786 0.1701 -0.3588 179.4562 -179.0231 0.7919 0.0242 179.8303 -179.1139 0.6921 -0.2616 -179.5983 177.9776 -1.359 -0.1154 -179.945 179.8357 0.0061 0.5157 179.9543 -179.2988 0.1399 -0.0704 179.7591 -179.876 -0.0465 -0.2067 -179.6459 179.1281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s6;s7;s2s3s5;s8;s9;s10;s11;s13s15;s14s16;s5;s5;s8;s9;s10;s11;s1;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871625 0.000000 4.132758 2.295767 0.000000 1.441182 2.917191 3.813629 0.000000 2.377641 2.440936 2.411379 1.555437 0.000000 2.446931 3.036407 4.404459 1.535850 2.549284 0.000000 2.386459 4.439533 4.997608 1.539088 2.593588 2.515760 0.000000 3.666644 3.433442 4.390540 2.500196 2.884307 1.373184 3.301844 0.000000 2.683343 5.286177 6.110734 2.500263 3.772501 3.299705 1.371758 4.320532 0.000000 2.763147 3.610425 5.425201 2.500190 3.731934 1.373256 3.301674 2.415845 3.581733 0.000000 3.607053 5.167162 5.214286 2.500253 2.936806 3.299462 1.371725 3.581695 2.415922 4.320109 0.000000 2.902132 1.226975 1.379724 2.604662 1.525905 3.123076 3.969696 3.353600 5.008972 4.070193 4.446623 0.000000 4.786225 4.283340 5.440657 3.782138 4.235127 2.377869 4.517623 1.394982 5.365423 2.789774 4.790359 4.456101 0.000000 4.048080 6.633395 7.259836 3.782218 4.903409 4.515792 2.375177 5.365471 1.395017 4.790489 2.789809 6.255527 6.342335 0.000000 4.134740 4.426214 6.305123 3.781923 4.852088 2.377716 4.517354 2.789657 4.790392 1.394761 5.364857 5.017432 2.416067 5.863809 0.000000 4.711213 6.538697 6.522967 3.781979 4.293486 4.515437 2.374939 4.790415 2.789662 5.364883 1.394784 5.814728 5.863736 2.416005 6.341679 0.000000 4.973184 4.716646 6.311703 4.281298 5.054372 2.745449 5.016005 2.415879 5.561254 2.415944 5.560886 5.178719 1.394773 6.559178 1.394990 6.558764 0.000000 4.887070 7.169769 7.436917 4.281366 5.113064 5.014126 2.742278 5.561221 2.415920 5.560910 2.415966 6.594750 6.559043 1.394765 6.558719 1.394931 7.004682 0.000000 3.371021 3.132806 2.616310 2.240736 1.094219 2.880829 2.925850 2.713394 4.261223 4.219379 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6.126124 2.483856 7.393777 5.010262 4.195593 5.807031 0.000000 4.730660 7.089409 7.843867 4.735732 5.423263 5.876448 3.444763 6.896704 2.175499 6.214627 3.916290 6.769419 8.029797 1.096181 7.446250 3.437247 8.276875 2.179180 5.726170 4.902025 7.006663 2.523339 5.728726 5.011631 5.665517 8.875637 0.000000 4.827209 5.813217 7.037268 4.716818 5.974495 3.448321 5.346160 3.913869 6.196909 2.173706 5.607066 6.122236 3.435707 7.139019 1.095985 6.638089 2.180128 7.343653 6.334709 6.813720 5.009829 6.334408 2.517022 5.283088 4.969535 4.345352 7.920135 0.000000 5.846084 7.551813 7.388702 4.753557 5.298831 5.036373 3.446996 5.206910 3.919725 5.678649 2.175748 6.754530 5.978043 3.437612 6.388486 1.096107 6.529677 2.180150 4.818625 5.462825 5.115812 5.012702 5.932795 2.496175 6.672786 6.431823 4.346052 7.100234 0.000000 6.124005 6.340467 6.793208 5.489658 6.310181 3.945529 6.199396 3.444338 7.400036 3.444647 6.048561 6.322873 2.180593 8.311936 2.184136 7.139030 1.095858 8.205357 6.301029 7.350863 4.335911 7.752637 4.356797 5.297475 6.130563 2.513433 9.269211 2.515951 7.323816 0.000000 6.076603 8.238304 8.476244 5.482850 6.109088 6.252370 3.939723 6.881754 3.446884 6.715189 3.444495 7.623925 7.842722 2.182905 7.691319 2.182109 8.214553 1.096015 5.966244 5.853239 6.876223 4.360410 6.558307 4.343992 7.028982 8.494254 2.514728 8.245335 2.514568 9.097095 0.000000 4.870300 3.234447 1.018173 4.059102 2.652940 4.393552 5.023311 3.954377 5.980518 5.699671 5.359998 2.102912 5.000617 7.044543 6.469990 6.523098 6.179600 7.285116 2.347913 3.150859 3.129010 6.110624 6.281701 5.020612 4.501055 5.129064 7.878170 7.505340 7.034419 7.054164 8.254996 0.000000 4.963777 2.532034 1.020671 4.584965 3.412529 4.776779 5.877971 4.505969 6.746477 5.824096 6.486621 2.069996 5.361293 7.985599 6.509712 7.765000 6.312606 8.440186 3.608462 3.906166 4.009663 6.628392 6.322679 6.184659 4.272534 5.562274 8.745998 7.431493 8.385156 7.120229 9.471849 1.759673 0.000000 0.5306133 0.3427822 0.2627259 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= 205 205 205 205 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8824 LenP2D= 29246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.82D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.409166210690 -784.420892206851 -0.011725996161 -784.649003850496 -0.228111643644 -784.570089487716 0.078914362779 -784.750590290959 -0.180500803242 -784.763889406454 -0.013299115496 -784.764555042085 -0.000665635630 -784.764632077016 -0.000077034932 -784.764639096343 -0.000007019326 -784.764641050789 -0.000001954447 -784.764497821649 0.000143229140 -784.764498172755 -0.000000351105 -784.764498091716 0.000000081038 -784.764498243386 -0.000000151670 -784.764498248808 -0.000000005422 -784.764498249115 -0.000000000306 -784.764498249148 -0.000000000033 -784.764498249163 -0.000000000015 -784.764498249 18 7.820282958152e+02 -4.405132864395e+03 1.550808825117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32903047e-02 8.42375797e-01 1.25870724e+00 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 8 8 7 6 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 0.019905310 -0.000266062 -0.018380969 -0.034228443 -0.023759176 -0.037468070 -0.004634323 0.007797288 0.005369887 -0.010082367 0.007067816 0.005367474 0.011621699 0.004909836 0.001883292 0.028202115 0.043580666 -0.007117776 -0.057560356 0.019870864 -0.007231602 -0.012182631 -0.014869710 0.023836823 0.020004879 -0.014456413 -0.020275524 -0.006636605 -0.023138295 -0.016862063 0.017984392 0.000497719 0.023726208 0.030183531 0.016808043 0.028663178 -0.004465357 -0.002723432 0.011717705 0.007205856 -0.004941452 -0.007783829 -0.002310512 -0.008815226 -0.008043746 0.006424419 0.001063122 0.012637406 -0.008263924 -0.010998002 0.002684123 0.014042118 -0.002191101 0.003012700 0.001608409 -0.002787424 0.006636542 0.006709784 0.000779739 -0.001398453 0.002742182 0.007465733 0.002526627 -0.007123220 0.003736022 -0.002717759 0.003873889 0.005365005 -0.003998124 -0.006851730 0.003436462 0.002914718 -0.020147701 0.001988626 -0.003039497 -0.002902835 -0.001221955 0.006120877 0.004075269 -0.002530076 -0.004818195 -0.001497491 -0.004752134 -0.004704075 0.003062841 0.000994069 0.006114112 -0.004030082 -0.005452125 0.001360161 0.006626060 -0.001205978 0.001333242 0.003923838 -0.000176820 0.001515293 -0.005279012 -0.001075628 -0.003580688 0.057560356 0.013761731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.791971594341 -784.791988658142 -0.000017063800 -784.791988668454 -0.000000010313 -784.791988722302 -0.000000053848 -784.791988742145 -0.000000019843 -784.791988744763 -0.000000002618 -784.791988744849 -0.000000000086 -784.791988744882 -0.000000000033 -784.791988745 8 7.807992615187e+02 -4.363759109829e+03 1.530809470379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.754485 -18.738225 -14.043010 -10.026132 -9.972824 -9.922886 -9.911510 -9.909680 -9.905999 -9.905494 -9.903501 -9.901904 -9.901708 -9.900790 -9.899799 -9.899734 -9.896063 -9.893496 -0.966684 -0.915287 -0.848040 -0.777626 -0.768310 -0.722060 -0.676589 -0.671125 -0.668692 -0.666181 -0.596883 -0.556917 -0.545986 -0.539794 -0.533143 -0.514454 -0.499513 -0.469707 -0.456306 -0.439794 -0.435488 -0.409522 -0.403414 -0.398169 -0.389036 -0.386047 -0.374689 -0.370499 -0.368355 -0.364275 -0.359904 -0.334340 -0.320270 -0.315423 -0.305960 -0.303110 -0.295169 -0.293190 -0.270225 -0.250206 -0.230774 -0.223531 -0.221451 -0.219038 -0.211935 -0.205578 -0.048411 -0.038642 -0.034245 -0.030361 -0.026654 0.032912 0.069888 0.090118 0.094873 0.099256 0.103387 0.107528 0.119162 0.130639 0.133268 0.135956 0.139248 0.145161 0.148213 0.154483 0.164390 0.171112 0.174413 0.180322 0.194440 0.203475 0.207197 0.216792 0.223786 0.229748 0.247293 0.253382 0.259831 0.271020 0.274111 0.281514 0.286498 0.292561 0.296671 0.304610 0.321175 0.327426 0.333414 0.341979 0.348593 0.353272 0.360897 0.365966 0.370905 0.373492 0.377494 0.383738 0.390992 0.397291 0.403450 0.408709 0.415691 0.422483 0.426920 0.430603 0.437119 0.441331 0.445543 0.458749 0.462637 0.478810 0.484354 0.487989 0.498976 0.513926 0.518461 0.526786 0.544270 0.550326 0.574199 0.585249 0.604551 0.607668 0.624217 0.630278 0.633870 0.644391 0.659494 0.674684 0.679060 0.724196 0.728628 0.738956 0.754577 0.762633 0.782540 0.823945 0.848987 0.867604 0.883356 0.894295 0.905194 0.919667 0.925620 0.939411 0.941572 0.963065 0.968628 0.983803 0.998444 1.037738 1.042590 1.063023 1.073004 1.095362 1.101705 1.130074 1.155692 1.168606 1.177714 1.196182 1.204181 1.252253 1.307900 1.325061 1.327527 1.358118 1.402194 1.430017 1.509091 1.528729 1.692843 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H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85944 0.93830 0.93746 1.15464 1.30136 0.98951 0.35900 0.50304 0.30486 1.13250 0.85923 0.96820 0.86809 1.22354 1.11152 1.04919 0.41179 0.40730 0.25878 1.15914 0.83126 0.82774 0.73182 1.02036 1.11210 1.00687 0.26385 0.43100 0.22862 1.17447 0.81373 0.73197 0.63138 0.90481 0.87020 0.73281 0.08712 0.03836 0.00322 1.17426 0.81407 0.72519 0.67374 0.87345 0.88489 0.92526 0.14366 0.18184 0.25793 1.17441 0.81384 0.75141 0.44888 0.81032 0.87695 0.89350 0.04954 -0.08057 -0.12385 1.17441 0.81383 0.75399 0.42509 0.88423 0.79144 0.90422 -0.15851 0.15257 -0.13539 1.17436 0.81402 0.74889 0.54991 0.82607 0.89981 0.89529 0.18469 0.15519 0.15813 1.17439 0.81401 0.75238 0.56124 0.91118 0.77098 0.93003 0.01158 0.24281 0.23152 1.17439 0.81400 0.75281 0.56089 0.81435 0.87478 0.92220 0.18319 0.05055 0.22901 1.17437 0.81399 0.75083 0.55214 0.93058 0.78410 0.90338 0.08247 0.21785 0.18133 1.17462 0.81406 0.79523 0.23769 0.87791 0.75423 0.81927 0.11855 0.10076 0.00592 1.17441 0.81413 0.75366 0.53049 0.81716 0.88314 0.90553 0.19260 0.01962 0.15775 1.17442 0.81413 0.75433 0.52839 0.92635 0.77321 0.90363 0.06823 0.21794 0.06287 1.17442 0.81413 0.75505 0.52983 0.81055 0.90017 0.89303 0.14890 0.14548 0.05399 1.17441 0.81413 0.75408 0.52828 0.91389 0.77956 0.91135 -0.01110 0.23864 0.13730 1.17442 0.81416 0.75513 0.53795 0.82042 0.89482 0.88724 0.20287 0.12485 0.02966 1.17442 0.81416 0.75499 0.53697 0.93390 0.77572 0.89247 0.13196 0.21670 0.01095 0.51293 0.25851 0.50400 0.21084 0.52016 0.25750 0.51016 0.19965 0.51107 0.21078 0.51701 0.23015 0.45888 0.16859 0.51674 0.26119 0.51631 0.25971 0.51608 0.25865 0.51648 0.26090 0.51604 0.25686 0.51619 0.25786 0.49185 0.18677 0.48589 0.17300 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 O O N C 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 -0.479933 -0.290139 -0.612770 0.011925 -0.654283 0.385592 0.394119 -0.406372 -0.400120 -0.376168 -0.391027 0.301760 -0.248488 -0.223490 -0.225546 -0.240549 -0.241512 -0.242234 0.228559 0.285160 0.222341 0.290192 0.278154 0.252836 0.372528 0.222064 0.223981 0.225266 0.222617 0.227098 0.225947 0.321379 0.341110 0.00000 -3.20587824e-01 9.17943173e-01 1.77437183e+00 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AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s6;s7;s2s3s5;s8;s9;s10;s11;s13s15;s14s16;s5;s5;s8;s9;s10;s11;s1;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000096551 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s6;s7;s2s3s5;s8;s9;s10;s11;s13s15;s14s16;s5;s5;s8;s9;s10;s11;s1;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29921.inp" -scrdir="/scratch/" chk=000096551-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 000096551 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 16 16 14 12 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 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 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 0 0 2 0 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 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| 0.000326 0.000066 0.103898 0.030076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.3584253090 210 492 210 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 33 33 33 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s6;s7;s2s3s5;s8;s9;s10;s11;s13s15;s14s16;s5;s5;s8;s9;s10;s11;s1;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711941 0.000000 4.324016 2.310480 0.000000 1.470332 2.935435 3.761485 0.000000 2.454761 2.462758 2.476603 1.568577 0.000000 2.468330 3.350077 4.081966 1.545505 2.592945 0.000000 2.420477 4.397372 4.956068 1.544340 2.518542 2.554085 0.000000 3.749953 3.852019 3.845800 2.607320 3.007774 1.417249 3.468662 0.000000 2.717090 5.045131 5.856931 2.561349 3.397343 3.770161 1.416345 4.837009 0.000000 2.821921 4.072544 5.263077 2.543361 3.855227 1.418328 3.318721 2.438031 4.265534 0.000000 3.742939 5.410584 5.517068 2.579568 3.287335 3.008620 1.417270 3.449076 2.443014 3.819601 0.000000 2.956096 1.275994 1.377249 2.577635 1.531957 3.111923 3.902189 3.331975 4.719880 4.209466 4.710047 0.000000 4.877954 4.866507 4.879593 3.900880 4.401704 2.461840 4.685013 1.414331 6.034457 2.819959 4.499745 4.518739 0.000000 4.120761 6.428301 7.051954 3.865439 4.595034 4.933879 2.454842 5.874891 1.413319 5.372140 2.820152 6.010559 7.003134 0.000000 4.202568 5.042395 6.060240 3.854651 5.016928 2.459077 4.570146 2.817898 5.581373 1.410528 4.784973 5.199084 2.441073 6.581293 0.000000 4.859655 6.718015 6.769962 3.878217 4.512678 4.381664 2.457032 4.798694 2.823666 5.028904 1.412707 6.001222 5.736116 2.442306 5.924991 0.000000 5.065666 5.389384 5.903207 4.393921 5.244631 2.849676 5.141896 2.450054 6.353518 2.450832 5.079451 5.334068 1.412122 7.315853 1.415237 6.244886 0.000000 5.016734 7.158591 7.453929 4.386914 5.057463 5.188411 2.843713 5.866555 2.452948 5.701591 2.450740 6.562334 6.884315 1.413879 6.738690 1.414154 7.277339 0.000000 3.424756 3.342239 2.593926 2.221840 1.104392 2.900054 2.766958 2.858446 3.823212 4.294928 3.042250 2.192746 4.225230 4.806185 5.301838 4.209439 5.280878 4.969513 0.000000 2.632026 2.911464 3.018864 2.158659 1.106742 3.510257 2.671799 4.077560 3.102646 4.652045 3.593424 2.147503 5.481333 4.221395 5.918502 4.591721 6.271283 4.856648 1.778254 0.000000 4.139739 3.891679 3.259990 2.843649 2.682991 2.188806 3.610396 1.096160 4.989736 3.440032 3.466853 3.051634 2.165149 5.969292 3.913843 4.770166 3.432927 5.885158 2.191758 3.734195 0.000000 2.295103 4.686912 5.831916 2.729673 3.512971 4.046440 2.161874 5.254057 1.093365 4.413866 3.425522 4.596503 6.462381 2.190105 5.794669 3.916741 6.695576 3.450668 4.200076 3.076395 5.462028 0.000000 2.450286 4.235116 5.768959 2.696598 4.153279 2.163633 3.315932 3.422775 3.916600 1.094346 4.080597 4.558094 3.914145 5.026445 2.185012 5.159014 3.447944 5.567908 4.777200 4.742490 4.337705 3.876498 0.000000 4.145971 5.390937 5.245388 2.789224 3.355449 2.718857 2.182183 2.723249 3.438578 3.638083 1.095882 4.611526 3.647573 3.915593 4.369364 2.172777 4.380132 3.439352 2.889369 3.937197 2.687348 4.331136 4.180401 0.000000 1.008027 1.839156 3.789791 1.993458 2.499909 2.710552 3.271329 3.819230 3.665888 3.086950 4.519429 2.429301 4.888011 5.077258 4.337233 5.724405 5.106136 5.960088 3.551683 2.772194 4.172338 3.178191 2.848328 4.766036 0.000000 5.848083 5.538130 5.148895 4.782380 5.035836 3.450824 5.518829 2.177442 6.910003 3.916127 5.168469 5.068791 1.096191 7.819405 3.437059 6.334856 2.178554 7.579038 4.674633 6.126124 2.483856 7.393777 5.010262 4.195592 5.807031 0.000000 4.730660 7.089409 7.843867 4.735732 5.423263 5.876449 3.444763 6.896704 2.175499 6.214628 3.916290 6.769419 8.029797 1.096182 7.446250 3.437247 8.276875 2.179180 5.726170 4.902025 7.006663 2.523339 5.728726 5.011630 5.665517 8.875637 0.000000 4.827209 5.813217 7.037268 4.716818 5.974495 3.448321 5.346160 3.913869 6.196909 2.173706 5.607065 6.122236 3.435707 7.139018 1.095985 6.638089 2.180129 7.343653 6.334709 6.813720 5.009828 6.334408 2.517023 5.283087 4.969535 4.345352 7.920135 0.000000 5.846084 7.551813 7.388702 4.753556 5.298830 5.036373 3.446996 5.206909 3.919725 5.678650 2.175749 6.754530 5.978043 3.437612 6.388486 1.096107 6.529677 2.180150 4.818624 5.462825 5.115812 5.012701 5.932795 2.496175 6.672785 6.431823 4.346053 7.100234 0.000000 6.124005 6.340467 6.793208 5.489658 6.310180 3.945529 6.199396 3.444339 7.400035 3.444647 6.048561 6.322873 2.180593 8.311936 2.184136 7.139030 1.095858 8.205358 6.301029 7.350863 4.335911 7.752637 4.356798 5.297475 6.130563 2.513434 9.269212 2.515950 7.323817 0.000000 6.076603 8.238304 8.476244 5.482849 6.109087 6.252371 3.939724 6.881753 3.446884 6.715189 3.444496 7.623925 7.842722 2.182905 7.691319 2.182109 8.214553 1.096015 5.966244 5.853239 6.876223 4.360410 6.558306 4.343992 7.028982 8.494254 2.514728 8.245335 2.514568 9.097095 0.000000 4.870299 3.234446 1.018173 4.059102 2.652940 4.393552 5.023311 3.954377 5.980518 5.699671 5.359998 2.102911 5.000617 7.044542 6.469989 6.523098 6.179600 7.285116 2.347914 3.150859 3.129010 6.110624 6.281700 5.020611 4.501055 5.129064 7.878169 7.505339 7.034419 7.054164 8.254996 0.000000 4.963776 2.532033 1.020671 4.584965 3.412528 4.776779 5.877971 4.505969 6.746477 5.824096 6.486621 2.069996 5.361293 7.985598 6.509711 7.765000 6.312605 8.440186 3.608462 3.906165 4.009663 6.628391 6.322679 6.184659 4.272534 5.562274 8.745998 7.431492 8.385155 7.120229 9.471849 1.759673 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,15,14,16,8,10,9,11,5,6,7,12,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:33OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s6;s7;s2s3s5;s8;s9;s10;s11;s13s15;s14s16;s5;s5;s8;s9;s10;s11;s1;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306133 0.3427822 0.2627259 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= 9591 NPrTT= 49251 LenC2= 8824 LenP2D= 29246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.82D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.466300494754 -784.434141588133 0.032158906621 -784.665532293841 -0.231390705709 -784.602407822978 0.063124470864 -784.766222540694 -0.163814717716 -784.791143356939 -0.024920816245 -784.791945609511 -0.000802252572 -784.792117559911 -0.000171950401 -784.792128073229 -0.000010513318 -784.792130531342 -0.000002458113 -784.791987954557 0.000142576785 -784.791988502974 -0.000000548417 -784.791988322480 0.000000180495 -784.791988578919 -0.000000256439 -784.791988585945 -0.000000007026 -784.791988586752 -0.000000000808 -784.791988586924 -0.000000000172 -784.791988586948 -0.000000000024 -784.791988586926 0.000000000022 -784.791988587 19 7.807993788456e+02 -4.363759500889e+03 1.530809708148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139716. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.08D+02 7.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.86D+01 1.34D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.04D-01 5.12D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.46D-04 1.06D-03. 76 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.98D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.11D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.25D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.940 -12.891 148.918 10.310 -5.766 154.120 319.442 -33.201 255.353 30.250 -26.078 348.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2554.700S 2017-06-29T06:52:42.000+02:00 -18.75449 -18.73822 -14.04302 -10.02615 -9.97282 -9.92289 -9.91148 -9.90968 -9.90598 -9.90548 -9.90349 -9.90189 -9.90172 -9.90079 -9.89981 -9.89974 -9.89604 -9.89350 -0.96669 -0.91528 -0.84805 -0.77762 -0.76831 -0.72206 -0.67659 -0.67112 -0.66869 -0.66618 -0.59688 -0.55692 -0.54598 -0.53979 -0.53314 -0.51446 -0.49951 -0.46971 -0.45631 -0.43980 -0.43549 -0.40952 -0.40341 -0.39817 -0.38904 -0.38604 -0.37469 -0.37050 -0.36835 -0.36428 -0.35991 -0.33434 -0.32026 -0.31542 -0.30596 -0.30311 -0.29516 -0.29319 -0.27022 -0.25021 -0.23077 -0.22352 -0.22145 -0.21904 -0.21194 -0.20557 -0.04842 -0.03863 -0.03425 -0.03036 -0.02666 0.03291 0.06989 0.09012 0.09487 0.09926 0.10339 0.10753 0.11916 0.13065 0.13327 0.13596 0.13925 0.14517 0.14821 0.15448 0.16440 0.17112 0.17442 0.18032 0.19445 0.20347 0.20721 0.21679 0.22379 0.22975 0.24728 0.25340 0.25984 0.27103 0.27414 0.28149 0.28652 0.29256 0.29668 0.30459 0.32117 0.32743 0.33343 0.34197 0.34858 0.35329 0.36090 0.36598 0.37092 0.37352 0.37747 0.38374 0.39102 0.39727 0.40344 0.40871 0.41571 0.42251 0.42693 0.43061 0.43713 0.44134 0.44553 0.45874 0.46265 0.47882 0.48436 0.48800 0.49897 0.51394 0.51847 0.52683 0.54432 0.55038 0.57424 0.58531 0.60458 0.60765 0.62423 0.63028 0.63387 0.64439 0.65957 0.67468 0.67906 0.72423 0.72863 0.73899 0.75458 0.76266 0.78255 0.82395 0.84897 0.86760 0.88335 0.89430 0.90519 0.91967 0.92562 0.93941 0.94157 0.96305 0.96864 0.98380 0.99845 1.03775 1.04262 1.06304 1.07301 1.09539 1.10169 1.13005 1.15570 1.16860 1.17774 1.19620 1.20419 1.25225 1.30792 1.32507 1.32754 1.35810 1.40219 1.43003 1.50909 1.52872 1.69283 1.81090 22.28743 22.39065 22.43313 22.55308 22.56099 22.56486 22.58821 22.62142 22.65609 22.68457 22.68689 22.69837 22.70867 22.78202 22.79715 31.43450 41.54226 41.59674 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 O O N C 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 -0.479974 -0.290130 -0.612731 0.012217 -0.654488 0.386015 0.394127 -0.406506 -0.400048 -0.376338 -0.391280 0.301637 -0.248567 -0.223543 -0.225535 -0.240520 -0.241605 -0.242212 0.228602 0.285176 0.222362 0.290178 0.278195 0.252928 0.372525 0.222082 0.224001 0.225253 0.222609 0.227130 0.225939 0.321383 0.341120 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 18 O O N C C C C C C C C C C C C C C C -0.107450 -0.290130 0.049772 0.012217 -0.140711 0.386015 0.394127 -0.184143 -0.109870 -0.098143 -0.138352 0.301637 -0.026485 0.000458 -0.000282 -0.017911 -0.014475 -0.016273 0.00000 -4.14324402e-01 -4.59688512e-01 -1.92652376e+00 1.93939540e+02 -1.28909772e+01 1.48918017e+02 1.03097742e+01 -5.76640566e+00 1.54120171e+02 -12.3335 -7.6736 -0.0004 0.0003 0.0007 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