Gaussian 09 GINC-KIMIK2026 CBGUSER 000251333 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:7,4,13,11,12,17,8,9,16,14,10,18,5,15,6,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1ONCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s5;s6;s8;s9;s11s12;s10;s2s14;s15;s16;s2s17;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27777.inp" -scrdir="/scratch/" chk=000251333.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251333 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 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 6 15 18 4 5 6 7 19 20 8 9 10 21 22 23 11 24 12 25 14 26 13 27 13 28 29 15 30 16 17 31 18 32 33 1.2209 1.4139 1.3941 1.4921 1.4459 1.4145 1.5267 1.1144 1.1159 1.4085 1.4073 1.49 1.0979 1.0981 1.096 1.3946 1.0924 1.3969 1.0874 1.3407 1.0925 1.3994 1.0899 1.3972 1.0893 1.0872 1.4452 1.102 1.3774 1.4389 1.0739 1.3717 1.0735 1.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 5 3 3 3 7 7 19 3 3 8 1 1 3 4 4 4 21 21 22 5 5 11 5 5 12 6 6 14 8 8 13 9 9 13 11 11 12 10 10 15 2 2 14 15 15 17 16 16 18 2 2 17 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 5 6 6 7 19 20 19 20 20 8 9 9 3 10 10 21 22 23 22 23 23 11 24 24 12 25 25 14 26 26 13 27 27 13 28 28 12 29 29 15 30 30 14 16 16 17 31 31 18 32 32 17 33 33 105.7405 117.5305 121.1591 120.8722 112.4748 108.8703 108.5607 110.5632 110.252 105.8823 119.6624 120.298 120.0252 120.6299 122.2235 117.1326 111.9024 111.8591 111.1208 106.6713 107.4322 107.5939 119.5628 120.2347 120.184 119.5324 120.9379 119.5236 120.0812 117.6903 122.2035 120.6117 119.4776 119.9106 120.6138 119.4691 119.9161 119.6462 120.1235 120.229 123.9698 121.1349 114.8947 116.4498 109.6963 133.8539 107.0268 127.6287 125.3443 106.8007 125.2345 127.9648 110.7357 113.1643 136.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 9 9 3 3 8 8 1 1 3 3 5 5 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 10 10 30 30 2 2 14 14 15 15 31 31 16 16 32 32 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 16 17 33 7 19 20 7 19 20 8 9 8 9 1 10 1 10 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 14 26 14 26 13 27 13 27 13 28 13 28 15 30 15 30 12 29 12 29 11 29 11 29 2 16 2 16 17 31 17 31 18 32 18 32 2 33 2 33 179.9017 -0.0451 0.0212 -179.9406 -97.1927 25.7023 140.5268 75.2737 -161.8313 -47.0068 -146.3759 32.2403 41.135 -140.2489 -175.1106 6.2241 -2.8955 178.4392 -62.3447 57.2881 177.56 175.7158 -64.6514 55.6205 58.9748 178.6076 -61.1205 177.9831 -3.5795 -0.6369 177.8006 -177.6383 3.2584 0.9728 -178.1305 28.7128 -149.5084 -152.6448 29.134 -0.1735 179.7613 -178.6117 1.3231 -0.5044 179.861 178.6117 -1.0229 -179.2236 0.4557 -1.0851 178.5943 0.6424 -179.754 -179.2921 0.3115 -0.2996 -179.9028 179.3334 -0.2698 -1.769 178.1615 178.5335 -1.536 0.0509 179.8978 -179.8829 -0.0361 -0.0369 179.9053 -179.8882 0.054 0.0093 179.9586 -179.9309 0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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= 8297 LenP2D= 26963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00385 0.00601 0.01031 0.01242 0.01485 0.01707 0.01781 0.01798 0.01844 0.01937 0.01990 0.02036 0.02076 0.02084 0.02107 0.02111 0.02123 0.02129 0.02133 0.02150 0.02195 0.02314 0.02368 0.02897 0.04620 0.05171 0.05351 0.05496 0.05713 0.09691 0.13483 0.13640 0.15485 0.15916 0.15999 0.16000 0.16000 0.16001 0.16011 0.16022 0.16058 0.16104 0.16118 0.16262 0.21113 0.21893 0.22007 0.22123 0.22397 0.22431 0.23076 0.24070 0.24740 0.24937 0.25147 0.28833 0.29844 0.32004 0.32360 0.33081 0.33343 0.33514 0.33991 0.34047 0.34162 0.34389 0.34536 0.34837 0.34904 0.35098 0.35154 0.36772 0.36856 0.37510 0.37829 0.38384 0.39140 0.39243 0.41035 0.41537 0.42620 0.44242 0.45505 0.45576 0.46025 0.47156 0.47922 0.50922 0.55136 0.57121 0.61710 0.81844 RFO step: Lambda=-1.50966079D-07. 1 2 3 0.00160907 0.00000125 0.00000000 0.00000085 0.00000016 0.00000016 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 2.41057 2.68809 2.65039 2.82144 2.73215 2.67661 2.91830 2.08341 2.08630 2.68826 2.68790 2.81674 2.08586 2.08603 2.08969 2.66491 2.05971 2.66691 2.06758 2.59087 2.06408 2.67208 2.07084 2.66867 2.07091 2.06986 2.71824 2.07451 2.64093 2.72340 2.05701 2.62195 2.05597 2.05345 1.86269 2.05006 2.11381 2.11832 1.99460 1.86990 1.90211 1.92203 1.92285 1.84580 2.12120 2.09021 2.07102 2.13011 2.10143 2.05165 1.94302 1.94571 1.92068 1.87628 1.88686 1.88920 2.09650 2.08978 2.09680 2.10683 2.10318 2.07295 2.07619 2.12614 2.08083 2.11316 2.07617 2.09385 2.10273 2.08216 2.09826 2.07613 2.10372 2.10334 2.19743 2.05065 2.03509 2.07926 1.89440 2.30952 1.88023 2.18791 2.21505 1.86335 2.21727 2.20256 1.92410 2.01935 2.33974 3.14090 0.00001 -0.00006 -3.14143 -1.75623 0.37801 2.36750 1.33809 -2.81085 -0.82135 -2.58462 0.51437 0.60436 -2.57983 -3.06137 0.07923 0.03110 -3.11148 -1.06063 1.03447 3.13085 3.11705 -1.07104 1.02534 1.08763 -3.10046 -1.00407 3.09689 -0.06035 -0.00256 3.12338 -3.09464 0.06984 0.00558 -3.11312 0.02565 -3.10951 -3.11497 0.03306 -0.00101 -3.13880 -3.12689 0.01850 -0.00506 -3.13713 3.11403 -0.01804 -3.13613 0.00753 -0.00080 -3.14033 0.00161 3.14056 3.13937 -0.00487 0.00141 -3.13754 3.13339 -0.00556 0.00175 -3.14075 3.14130 -0.00120 0.00004 -3.14107 -3.14072 0.00136 -0.00007 -3.14155 3.14102 -0.00045 0.00008 3.14139 3.14156 -0.00032 0.00017 -0.00002 0.00000 -0.00002 -0.00007 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00010 0.00006 -0.00007 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00011 0.00000 0.00005 0.00002 -0.00007 -0.00005 0.00009 0.00002 -0.00001 0.00003 0.00008 0.00000 -0.00006 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00006 0.00000 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00030 0.00031 0.00000 0.00013 0.00000 0.00003 -0.00010 -0.00005 0.00027 -0.00011 -0.00017 0.00003 -0.00016 0.00013 -0.00003 -0.00005 -0.00007 0.00009 0.00003 0.00004 0.00005 0.00001 -0.00006 0.00010 0.00006 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-0.00009 0.00005 0.00004 -0.00009 0.00002 -0.00005 -0.00007 0.00077 0.00085 0.00089 -0.00013 -0.00005 0.00000 -0.00276 -0.00245 -0.00183 -0.00152 0.00004 0.00040 -0.00090 -0.00054 -0.00180 -0.00177 -0.00179 -0.00196 -0.00193 -0.00195 -0.00193 -0.00190 -0.00192 -0.00009 -0.00013 -0.00040 -0.00044 -0.00008 0.00015 0.00023 0.00046 0.00076 0.00110 0.00041 0.00074 0.00026 0.00011 0.00030 0.00015 0.00008 -0.00002 -0.00014 -0.00025 0.00041 0.00013 0.00008 -0.00020 0.00005 -0.00010 0.00020 0.00005 -0.00022 -0.00007 -0.00012 0.00003 0.00005 -0.00009 0.00033 0.00019 0.00002 0.00001 0.00015 0.00015 -0.00005 -0.00006 -0.00004 -0.00006 0.00006 0.00008 0.00008 0.00010 2.41089 2.68808 2.65045 2.82138 2.73186 2.67646 2.91838 2.08340 2.08627 2.68833 2.68808 2.81654 2.08582 2.08598 2.08967 2.66492 2.05969 2.66686 2.06758 2.59096 2.06413 2.67202 2.07086 2.66871 2.07091 2.06983 2.71820 2.07452 2.64095 2.72341 2.05700 2.62192 2.05595 2.05344 1.86276 2.05018 2.11323 2.11875 1.99426 1.87015 1.90217 1.92212 1.92291 1.84570 2.12148 2.09019 2.07076 2.13015 2.10115 2.05188 1.94292 1.94546 1.92063 1.87650 1.88693 1.88935 2.09659 2.08979 2.09670 2.10696 2.10334 2.07266 2.07623 2.12629 2.08065 2.11329 2.07596 2.09393 2.10280 2.08203 2.09831 2.07595 2.10381 2.10342 2.19743 2.05055 2.03520 2.07943 1.89436 2.30939 1.88022 2.18779 2.21517 1.86342 2.21736 2.20241 1.92401 2.01940 2.33978 3.14081 0.00003 -0.00011 -3.14149 -1.75547 0.37885 2.36840 1.33797 -2.81090 -0.82136 -2.58738 0.51192 0.60253 -2.58135 -3.06133 0.07963 0.03020 -3.11202 -1.06244 1.03269 3.12906 3.11508 -1.07297 1.02339 1.08570 -3.10236 -1.00599 3.09681 -0.06048 -0.00296 3.12294 -3.09473 0.06999 0.00581 -3.11266 0.02641 -3.10841 -3.11456 0.03380 -0.00075 -3.13869 -3.12659 0.01866 -0.00498 -3.13715 3.11389 -0.01828 -3.13572 0.00765 -0.00072 -3.14053 0.00167 3.14046 3.13957 -0.00482 0.00118 -3.13761 3.13327 -0.00553 0.00180 -3.14084 -3.14155 -0.00101 0.00005 -3.14106 -3.14057 0.00150 -0.00012 3.14157 3.14098 -0.00051 0.00014 3.14147 -3.14155 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000022 0.006648 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.631464e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 6 15 18 4 5 6 7 19 20 8 9 10 21 22 23 11 24 12 25 14 26 13 27 13 28 29 15 30 16 17 31 18 32 33 1.2756 1.4225 1.4025 1.493 1.4458 1.4164 1.5443 1.1025 1.104 1.4226 1.4224 1.4906 1.1038 1.1039 1.1058 1.4102 1.09 1.4113 1.0941 1.371 1.0923 1.414 1.0958 1.4122 1.0959 1.0953 1.4384 1.0978 1.3975 1.4412 1.0885 1.3875 1.088 1.0866 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 5 3 3 3 7 7 19 3 3 8 1 1 3 4 4 4 21 21 22 5 5 11 5 5 12 6 6 14 8 8 13 9 9 13 11 11 12 10 10 15 2 2 14 15 15 17 16 16 18 2 2 17 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 18 5 6 6 7 19 20 19 20 20 8 9 9 3 10 10 21 22 23 22 23 23 11 24 24 12 25 25 14 26 26 13 27 27 13 28 28 12 29 29 15 30 30 14 16 16 17 31 31 18 32 32 17 33 33 106.7243 117.4599 121.1122 121.3709 114.2824 107.1371 108.9828 110.1244 110.1711 105.7563 121.5357 119.7599 118.6605 122.0461 120.4031 117.5508 111.3271 111.481 110.0471 107.5029 108.1092 108.2434 120.1205 119.7356 120.1378 120.7125 120.5035 118.7713 118.9572 121.8188 119.223 121.075 118.9556 119.969 120.4775 119.299 120.2213 118.9532 120.5343 120.5123 125.9037 117.4939 116.6024 119.133 108.5414 132.3256 107.7292 125.3579 126.9129 106.7622 127.0404 126.1975 110.2429 115.7 134.057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 15 15 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 9 9 3 3 8 8 1 1 3 3 5 5 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 10 10 30 30 2 2 14 14 15 15 31 31 16 16 32 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 15 15 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 16 17 33 7 19 20 7 19 20 8 9 8 9 1 10 1 10 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 14 26 14 26 13 27 13 27 13 28 13 28 15 30 15 30 12 29 12 29 11 29 11 29 2 16 2 16 17 31 17 31 18 32 18 32 2 33 2 179.9602 0.0007 -0.0035 -179.9905 -100.6248 21.6581 135.648 76.6671 -161.0499 -47.0601 -148.0881 29.4714 34.6274 -147.8132 -175.4034 4.5396 1.7822 -178.2748 -60.7698 59.2705 179.3844 178.5936 -61.3661 58.7477 62.3167 -177.643 -57.5292 177.439 -3.4578 -0.1465 178.9567 -177.31 4.0017 0.3195 -178.3688 1.4695 -178.162 -178.4746 1.894 -0.0579 -179.8402 -179.1575 1.0602 -0.2897 -179.7441 178.421 -1.0334 -179.6868 0.4312 -0.0456 -179.9276 0.0924 179.9411 179.8725 -0.2788 0.0807 -179.768 179.53 -0.3187 0.1003 -179.9517 -180.0168 -0.0688 0.0021 -179.97 -179.95 0.0779 -0.0042 180.0025 179.9674 -0.0259 0.0048 179.9884 -180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,4,13,11,12,17,8,9,16,14,10,18,5,15,6,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1ONCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s5;s6;s8;s9;s11s12;s10;s2s14;s15;s16;s2s17;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069291 0.000000 2.291557 5.128255 0.000000 3.646218 4.905812 1.492060 0.000000 2.785591 6.553597 1.445863 2.512185 0.000000 1.220882 4.318354 1.414538 2.532045 2.488042 0.000000 4.305479 4.894725 2.509743 1.526738 3.408327 3.235730 0.000000 2.767638 7.238474 2.467836 3.737539 1.408534 2.993914 4.759735 0.000000 4.043806 7.465724 2.474671 2.933299 1.407281 3.677345 3.435813 2.438876 0.000000 2.377092 2.828464 2.478577 2.869963 3.825049 1.489982 3.297743 4.439961 4.882302 0.000000 4.013587 8.626228 3.742231 4.872256 2.422223 4.355810 5.804116 1.394592 2.800807 5.819206 0.000000 4.975840 8.818594 3.748324 4.292491 2.422770 4.849648 4.790852 2.800726 1.396916 6.163028 2.417584 0.000000 4.972133 9.338823 4.247572 5.102147 2.802208 5.130216 5.824837 2.427091 2.427210 6.563724 1.399399 1.397184 0.000000 2.867697 2.430569 3.661221 4.112674 4.897902 2.453567 4.228310 5.396102 5.936729 1.340687 6.736584 7.176711 7.528508 0.000000 4.296177 1.413851 4.904367 5.054830 6.229976 3.817073 5.009892 6.786435 7.212467 2.459908 8.145448 8.503953 8.921815 1.445168 0.000000 5.346992 2.282334 6.206705 6.398039 7.482233 5.049617 6.228668 7.975920 8.454535 3.787380 9.305571 9.719217 10.107267 2.596949 1.377437 0.000000 6.534641 2.275723 7.095939 7.036755 8.459270 6.072079 6.827675 9.040045 9.388381 4.665490 10.405008 10.709774 11.175902 3.699517 2.264596 1.438872 0.000000 6.357143 1.394051 6.517018 6.238640 7.941337 5.680444 6.105641 8.616715 8.829910 4.195225 10.004478 10.189691 10.724467 3.588804 2.238689 2.256721 1.371674 0.000000 4.413990 5.903257 2.131573 1.114375 2.583354 3.417857 2.183560 3.783677 2.653355 3.922352 4.704407 3.861283 4.741110 5.199383 6.137578 7.490419 8.082757 7.214498 0.000000 3.923068 4.201085 2.128682 1.115853 3.344358 2.736771 2.180704 4.363755 3.967285 2.591999 5.589748 5.288844 5.981084 3.857837 4.587185 5.953037 6.433525 5.506444 1.779760 0.000000 4.070605 4.090785 2.813945 2.187922 3.916194 3.036809 1.097944 5.154643 4.172686 2.754585 6.300288 5.536097 6.468395 3.418224 4.094040 5.237922 5.865382 5.253959 3.108768 2.535470 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7.228329 4.344348 0.000000 6.092288 10.629733 5.394175 6.195861 3.949319 6.276535 6.960671 3.450967 3.445241 7.717943 2.184691 2.182830 1.095324 8.697635 10.104139 11.257703 12.396445 12.018157 5.704847 7.034045 7.635364 6.424897 7.686780 4.347597 4.335418 8.132455 2.517905 2.519929 0.000000 2.416855 3.438635 4.026047 4.858095 5.030729 2.620417 5.256396 5.171844 6.280551 2.115304 6.483471 7.397916 7.496478 1.097781 2.165275 2.871486 4.217194 4.431161 5.846167 4.691684 4.568529 5.770855 6.111484 4.496942 6.551088 3.086551 6.870041 8.352417 8.506345 0.000000 5.276388 3.339261 6.706268 7.221508 7.843267 5.366110 7.380991 8.016080 9.051881 4.358471 9.324463 10.227696 10.360784 3.001135 2.213272 1.088525 2.268524 3.325710 8.265693 6.804255 6.486382 8.030295 8.012242 7.278047 9.196332 4.882005 9.643101 11.152576 11.368061 2.864773 0.000000 7.472464 3.337618 8.311896 8.372292 9.644855 7.181393 8.326557 10.070161 10.728958 5.827727 11.453139 12.036542 12.377701 4.743350 3.346510 2.269274 1.087971 2.211727 9.398555 7.733856 7.395892 9.144748 8.634820 9.432645 10.657068 5.850718 11.894669 12.876496 13.439148 5.138873 2.750298 0.000000 7.254174 2.114166 7.263541 6.849394 8.703240 6.512757 6.688745 9.433809 9.578521 5.022360 10.840023 10.968227 11.552911 4.541607 3.270311 3.349072 2.280938 1.086639 7.772189 6.078663 5.893528 7.646005 6.692254 9.017359 9.297933 4.526234 11.472604 11.683863 12.646980 5.427569 4.387624 2.787309 0.000000 1.2397850 0.1635951 0.1474770 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= 201 201 201 201 201 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 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= 8232 LenP2D= 26698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.68D-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= 200 200 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.395474482976 -784.309015862279 0.086458620698 -784.575610085523 -0.266594223244 -784.675826241343 -0.100216155821 -784.720044350238 -0.044218108894 -784.724700072202 -0.004655721964 -784.725456452869 -0.000756380668 -784.725562219858 -0.000105766989 -784.725576998631 -0.000014778773 -784.725503962898 0.000073035733 -784.725503131836 0.000000831063 -784.725504316021 -0.000001184186 -784.725504300939 0.000000015082 -784.725504326937 -0.000000025998 -784.725504328785 -0.000000001848 -784.725504328893 -0.000000000108 -784.725504328918 -0.000000000025 -784.725504329 17 7.815545074199e+02 -4.221093603245e+03 1.458411329380e+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. -8.74844143e-01 -1.22834115e+00 2.11687907e-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 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 0.009186552 0.065386339 -0.032817546 0.000174163 0.001956978 -0.001990876 0.003206888 -0.011162561 0.005553130 -0.000065412 0.003062536 0.008401228 -0.017492232 0.000006773 0.003276928 -0.007581951 -0.051536057 0.026918846 -0.002552456 -0.005327477 -0.005310161 -0.006441664 0.007981669 0.002767840 -0.002768415 -0.004184122 0.000612272 0.025918006 -0.010187836 0.013976359 0.003548165 0.008745036 0.001576036 0.006965206 -0.007719457 -0.002769764 0.010096530 0.002726125 -0.001382047 -0.026085966 0.012619677 -0.016988899 0.021826482 0.000453911 0.003811937 -0.009070445 -0.002665504 0.000809066 -0.000467974 0.005000740 -0.005541395 0.002300258 -0.004438630 0.005586370 -0.004038443 0.004700290 -0.004011692 0.006004997 -0.001984373 -0.003988106 -0.003634091 0.002629612 -0.000225426 0.003182206 0.000113500 -0.001911518 -0.001083713 -0.005966874 0.003041850 0.001091874 -0.001996658 0.000576101 -0.001095689 -0.003521821 -0.000339887 -0.005619364 -0.001327148 -0.001841239 0.001161353 0.003658206 0.001083645 0.002833944 -0.003253443 -0.001482054 0.005593594 0.001101221 -0.000785941 0.003225029 -0.002132009 0.003585797 0.001801678 0.007006631 -0.007527296 -0.010633139 -0.001055178 -0.000691602 -0.009485973 -0.008690093 0.008028044 0.065386339 0.011701377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.737564361855 -784.737609230164 -0.000044868308 -784.737608845823 0.000000384341 -784.737609458610 -0.000000612788 -784.737609537418 -0.000000078808 -784.737609554208 -0.000000016790 -784.737609555687 -0.000000001480 -784.737609555779 -0.000000000092 -784.737609555792 -0.000000000013 -784.737609555804 -0.000000000012 -784.737609556 10 7.808336717371e+02 -4.190785544815e+03 1.443691042840e+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 -18.838688 -18.723444 -14.040275 -9.996994 -9.972979 -9.969891 -9.946681 -9.944414 -9.925729 -9.923740 -9.923179 -9.912412 -9.904334 -9.903845 -9.900186 -9.899470 -9.897320 -9.895699 -1.026271 -0.938239 -0.858738 -0.767443 -0.748196 -0.739167 -0.698497 -0.683648 -0.671110 -0.660652 -0.601605 -0.582142 -0.557730 -0.550923 -0.539292 -0.508092 -0.494098 -0.476757 -0.458443 -0.451279 -0.431854 -0.414359 -0.406069 -0.405397 -0.398999 -0.386860 -0.380601 -0.376797 -0.367855 -0.364201 -0.361025 -0.348371 -0.339096 -0.332723 -0.326388 -0.320813 -0.314484 -0.309182 -0.297941 -0.277188 -0.261706 -0.246365 -0.222199 -0.200973 -0.197415 -0.186463 -0.098060 -0.035458 -0.031653 -0.015717 0.018505 0.053637 0.061894 0.072980 0.092660 0.099047 0.102402 0.105432 0.108219 0.111384 0.118271 0.126805 0.134064 0.138044 0.141687 0.142940 0.148634 0.152658 0.163468 0.171630 0.184089 0.192272 0.202635 0.208541 0.218050 0.229094 0.232841 0.236495 0.243805 0.255585 0.257213 0.266462 0.271549 0.281016 0.287724 0.292829 0.299395 0.303344 0.305164 0.310686 0.318836 0.328195 0.330539 0.342042 0.351282 0.354071 0.360749 0.367345 0.369566 0.374030 0.377273 0.382002 0.388338 0.396185 0.397812 0.403078 0.406968 0.410649 0.417080 0.420060 0.433176 0.440591 0.451232 0.460358 0.469268 0.480687 0.491119 0.500408 0.519667 0.523805 0.550553 0.559887 0.584386 0.598732 0.606291 0.617393 0.623792 0.633832 0.638969 0.650943 0.668568 0.694264 0.710900 0.720525 0.729017 0.763761 0.790315 0.809042 0.814454 0.854627 0.867960 0.880688 0.903251 0.910952 0.919465 0.943557 0.951110 0.957108 0.984226 0.993381 1.002893 1.016522 1.043949 1.051284 1.076892 1.089818 1.095418 1.104421 1.115187 1.132467 1.148681 1.161311 1.204160 1.220119 1.303429 1.312789 1.341713 1.355444 1.362020 1.400295 1.499050 1.575851 1.704219 1.720204 22.282519 22.339367 22.421414 22.470724 22.519890 22.538378 22.555923 22.563917 22.614320 22.627396 22.640858 22.684144 22.705395 22.761015 22.779751 31.550940 41.493726 41.577171 29.115932 29.117442 22.046058 15.957989 15.955242 15.956642 15.957292 15.958721 15.953656 15.955692 15.954747 15.953735 15.954646 15.955648 15.955729 15.956152 15.956875 15.954511 2.486809 2.395794 2.065925 1.524431 1.787559 1.668282 1.501619 1.729659 1.622497 1.696412 1.629422 1.456512 1.593987 1.579298 1.504868 1.529217 1.323650 1.237605 1.307129 1.390885 1.335208 1.213931 1.464564 1.488165 1.312307 1.316287 1.334127 1.337889 1.273401 1.552091 1.642319 1.248336 1.353874 1.987261 1.147671 1.744009 1.148414 1.568376 1.355062 1.348271 1.498933 1.478722 1.175409 1.489206 2.231453 1.723281 1.644301 1.611519 1.406192 1.690140 1.776357 1.654684 1.998198 1.473371 1.109087 1.416665 1.333247 1.421934 1.351211 1.494194 1.608758 1.383318 1.197681 1.682387 1.371722 1.118233 1.198335 1.051053 1.517342 1.438944 1.887296 1.393135 1.163880 1.308643 1.279373 1.333030 1.550635 1.229323 1.111088 1.302817 1.379268 1.321715 1.479257 1.409274 1.810443 1.471843 1.559004 1.434273 1.477765 1.710246 2.253074 1.434083 1.607649 1.554616 1.361923 1.598700 1.854694 1.868001 1.579943 1.670021 1.700075 1.817109 1.818173 2.014722 1.688967 2.041578 2.066800 2.080923 1.628609 1.835842 1.976338 1.867892 2.115535 2.375763 1.957514 1.856172 1.894172 1.727511 1.763949 2.233806 2.434895 2.125002 2.441388 2.189429 2.698016 2.336364 2.934717 2.525362 2.454947 2.494286 1.925768 2.169795 2.607461 2.595815 2.666319 2.576326 2.618074 2.576993 2.635105 2.759873 2.735574 2.634267 2.893836 2.913122 2.789259 2.958289 2.902830 2.846058 2.923042 2.817588 3.037676 2.932403 3.001518 2.887105 2.760792 2.571621 2.851786 2.798533 2.669148 2.706168 2.678038 2.634567 2.749659 2.587712 2.806692 2.789185 2.769745 2.825614 3.009298 2.850079 2.911163 3.960817 5.305530 5.236096 57.407312 57.407892 57.402109 57.406512 57.408731 57.399374 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-0.00022 0.00230 0.04617 -0.00888 -0.00272 0.00058 -0.05895 0.00720 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 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 1.13251 0.85920 0.97006 0.86769 1.31005 1.03420 1.03533 0.45183 0.26488 0.35983 1.13240 0.85927 0.95808 0.89477 1.07587 1.14330 1.19773 0.23879 0.32855 0.41713 1.15921 0.83099 0.81653 0.76020 0.95333 0.98909 1.12567 0.09520 0.14231 0.37256 1.17432 0.81426 0.73316 0.65673 0.96661 0.77574 0.89033 0.20663 0.06129 0.13472 1.17441 0.81409 0.76395 0.32531 0.80983 0.94192 0.81039 -0.12757 -0.15570 0.19420 1.17453 0.81410 0.78744 0.25205 0.89064 0.83123 0.76774 0.08349 0.06817 0.14586 1.17424 0.81437 0.72606 0.68536 0.92793 0.88747 0.89546 0.23592 0.15629 0.16884 1.17438 0.81406 0.75619 0.53507 0.94052 0.91857 0.75608 0.07858 0.12559 0.23071 1.17435 0.81407 0.74981 0.53920 0.91495 0.92650 0.78498 0.02452 0.18492 0.26287 1.17435 0.81401 0.75372 0.52431 0.89428 0.90747 0.82011 0.04028 0.13053 0.23078 1.17442 0.81413 0.75549 0.53097 0.91260 0.93582 0.75569 -0.02517 0.12697 0.24631 1.17441 0.81413 0.75389 0.53075 0.92031 0.92498 0.76086 0.07185 0.03923 0.24561 1.17441 0.81418 0.75428 0.53171 0.93401 0.90775 0.76492 0.13598 -0.01155 0.24546 1.17438 0.81394 0.75617 0.56576 0.90726 0.91480 0.79182 0.01110 0.15705 0.19805 1.17444 0.81393 0.77457 0.33895 0.95986 0.75183 0.82658 -0.11608 -0.01811 0.14342 1.17435 0.81418 0.75186 0.53801 0.88722 0.91229 0.82799 0.03263 0.20509 0.24316 1.17437 0.81424 0.75530 0.48637 0.94445 0.86375 0.81995 0.15767 0.04413 0.19455 1.17448 0.81415 0.77640 0.46145 0.71449 0.94955 0.86907 0.04401 0.15262 0.20859 0.51475 0.24187 0.51667 0.24998 0.51034 0.24291 0.51093 0.25796 0.50871 0.27376 0.51034 0.20499 0.51865 0.24648 0.51533 0.23481 0.51599 0.25864 0.51647 0.26036 0.51594 0.25612 0.50423 0.21352 0.50999 0.22577 0.50977 0.23292 0.50993 0.22726 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 -0.285585 -0.245885 -0.245084 -0.413776 0.449149 0.184745 -0.671942 -0.329729 -0.376170 -0.289853 -0.227232 -0.236011 -0.251143 -0.290336 0.350615 -0.386791 -0.254770 -0.164810 0.243385 0.233349 0.246751 0.231110 0.217533 0.284669 0.234864 0.249859 0.225366 0.223171 0.227941 0.282243 0.264241 0.257314 0.262811 0.00000 -9.36517286e-01 -1.13600295e+00 5.39106829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3804 -2.8874 1.3703 3.9851 -78.8012 -98.0913 -110.8358 -3.1594 1.8330 -1.5080 17.1082 -2.1818 -14.9264 -3.1594 1.8330 -1.5080 -106.7830 14.9909 17.2785 2.2351 9.0261 -6.1838 -14.2257 2.7361 10.3212 21.5305 -6692.6984 -1063.4843 -247.8330 -3.6140 -109.9753 -57.4662 54.6695 -79.5233 59.6947 -1384.3591 -1518.0412 -227.6341 -55.7330 -13.3058 -40.7321 0 -784.7376096 4.089E-9 4.235E-5 12.7195327,-1.6221408,-11.0973919,-2.3489536,1.36279,-1.1211299 C01 [X(C15H15N1O2)] -0.9365173 -1.136003 0.5391068 @ 0.000020902 0.000161285 -0.000054910 -0.000010774 0.000024928 -0.000007944 0.000084546 0.000083989 -0.000010314 -0.000000577 0.000031496 0.000006779 -0.000107083 -0.000024798 0.000015018 -0.000072553 -0.000287190 0.000073103 -0.000023468 -0.000019197 -0.000050248 0.000007435 -0.000013665 -0.000010640 0.000019604 -0.000010815 0.000009553 0.000082853 0.000061502 -0.000016676 0.000014117 -0.000012356 0.000002097 -0.000013077 -0.000009381 -0.000008417 0.000026581 0.000023398 -0.000002034 -0.000032006 0.000005920 -0.000022283 0.000007568 -0.000031362 0.000027674 -0.000018201 0.000016888 -0.000009153 0.000013828 0.000006665 -0.000004823 -0.000025991 -0.000011466 0.000006768 -0.000009288 -0.000015021 0.000018026 -0.000001008 0.000008788 0.000000651 -0.000004850 -0.000003205 0.000019328 0.000001171 0.000025888 0.000015387 0.000005603 0.000005004 -0.000002691 0.000000833 0.000008796 -0.000011986 0.000013580 0.000003505 -0.000009407 0.000001428 -0.000014858 0.000013501 -0.000009283 0.000003934 -0.000002564 -0.000005358 -0.000004008 0.000000901 -0.000008513 -0.000002277 0.000000201 0.000011750 0.000003471 0.000000502 0.000015739 -0.000008644 0.000002654 0.000004639 -0.000011309 0.000012865 0.000009848 0.000004096 -0.000000919 226.16599999999988 AuxInfo=1/0/N:7,4,13,11,12,17,8,9,16,14,10,18,5,15,6,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1ONCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s5;s6;s8;s9;s11s12;s10;s2s14;s15;s16;s2s17;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000251333 EM64L-G09RevD.01 9-Feb-2018 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:7,4,13,11,12,17,8,9,16,14,10,18,5,15,6,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1ONCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s5;s6;s8;s9;s11s12;s10;s2s14;s15;s16;s2s17;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28463.inp" -scrdir="/scratch/" chk=000251333-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 000251333 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| 0.000398 0.000082 0.046083 0.012680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.130324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.5231961066 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:7,4,13,11,12,17,8,9,16,14,10,18,5,15,6,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1ONCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s5;s6;s8;s9;s11s12;s10;s2s14;s15;s16;s2s17;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.140631 0.000000 2.356005 5.286455 0.000000 3.710133 5.109002 1.493042 0.000000 2.850237 6.705169 1.445791 2.512029 0.000000 1.275618 4.425584 1.416401 2.533932 2.495716 0.000000 4.421851 5.118008 2.551549 1.544299 3.479116 3.293071 0.000000 2.811568 7.373479 2.503094 3.773204 1.422568 3.014609 4.847334 0.000000 4.158279 7.671820 2.480923 2.915259 1.422376 3.723170 3.520817 2.447000 0.000000 2.402804 2.937919 2.486160 2.879481 3.834372 1.490558 3.346071 4.462822 4.927532 0.000000 4.090280 8.781352 3.786960 4.909094 2.454751 4.402710 5.904186 1.410207 2.812583 5.864119 0.000000 5.110966 9.035197 3.778092 4.292930 2.462777 4.917614 4.884944 2.825671 1.411269 6.227438 2.434551 0.000000 5.095072 9.539457 4.298915 5.134139 2.853998 5.203425 5.935929 2.458976 2.451055 6.633428 1.414001 1.412198 0.000000 2.801835 2.466737 3.731110 4.248895 4.958942 2.465833 4.578651 5.353073 6.130672 1.371031 6.734811 7.368842 7.640160 0.000000 4.236681 1.422476 4.986780 5.218844 6.299965 3.836538 5.367459 6.758807 7.411144 2.502362 8.150855 8.700215 9.037153 1.438429 0.000000 5.231458 2.289277 6.298362 6.609210 7.552943 5.059588 6.714069 7.888520 8.704023 3.837978 9.252209 9.956548 10.212582 2.594088 1.397521 0.000000 6.484136 2.288840 7.232879 7.286728 8.577122 6.127120 7.271354 9.039107 9.651738 4.751662 10.430255 10.965843 11.328788 3.715197 2.292736 1.441160 0.000000 6.401907 1.402527 6.687338 6.481716 8.101848 5.784328 6.405989 8.733803 9.069701 4.308048 10.142642 10.434742 10.929879 3.625012 2.266880 2.270546 1.387475 0.000000 4.446787 6.111249 2.101125 1.102494 2.533113 3.390956 2.184475 3.781245 2.543949 3.915249 4.693245 3.777930 4.707749 5.284502 6.266338 7.657683 8.315021 7.466908 0.000000 3.983888 4.436882 2.126123 1.104022 3.315983 2.740954 2.186215 4.377956 3.910891 2.619447 5.596723 5.244795 5.972662 3.931753 4.712858 6.103116 6.658901 5.773557 1.759373 0.000000 4.173810 4.306665 2.845164 2.200704 3.978971 3.092398 1.103790 5.231164 4.269125 2.807966 6.396985 5.646434 6.587023 3.852282 4.524225 5.815755 6.359885 5.554474 3.108510 2.559954 0.000000 4.635926 6.037204 2.836398 2.202705 3.357445 3.698517 1.103878 4.747949 3.058620 4.063956 5.624316 4.308390 5.460904 5.248113 6.148160 7.454040 8.099628 7.318707 2.554705 3.111520 1.780395 0.000000 5.454032 5.396885 3.492404 2.185971 4.381135 4.268131 1.105816 5.766086 4.258766 4.114165 6.771941 5.556023 6.699470 5.316250 5.904957 7.240885 7.607484 6.588044 2.517400 2.511144 1.788845 1.790436 0.000000 2.265854 6.942846 2.735131 4.118352 2.179407 2.748452 5.261438 1.089951 3.437095 4.117284 2.172586 3.915534 3.443797 4.802097 6.198375 7.231673 8.436336 8.250206 4.319946 4.507334 5.471464 5.327333 6.206512 0.000000 4.679312 7.508659 2.714493 2.620028 2.190919 4.016931 2.835728 3.446031 1.094118 4.983888 3.906290 2.162213 3.432073 6.250982 7.417896 8.748652 9.578560 8.883884 2.201876 3.683898 3.713179 2.235202 3.430293 4.353042 0.000000 3.386440 2.620322 2.741457 2.525783 4.185268 2.265294 2.861232 5.033190 5.087386 1.092262 6.413174 6.459313 7.037492 2.129548 2.755972 4.152920 4.764673 4.016554 3.557029 1.999726 2.360379 3.789038 3.391652 4.832325 4.947058 0.000000 4.551461 9.398967 4.664469 5.865363 3.440954 5.073213 6.916713 2.164688 3.908384 6.519182 1.095843 3.430828 2.179069 7.248167 8.662710 9.671270 10.906622 10.723381 5.685911 6.463076 7.346832 6.675656 7.803098 2.488099 5.002114 7.158280 0.000000 6.117110 9.814597 4.648689 4.925950 3.449124 5.852670 5.307920 3.921475 2.169408 7.090826 3.432820 1.095881 2.180184 8.271244 9.563952 10.842650 11.801906 11.207846 4.300519 5.911680 6.146639 4.603482 5.839797 5.011324 2.474235 7.228330 4.344349 0.000000 6.092288 10.629733 5.394175 6.195860 3.949319 6.276535 6.960671 3.450966 3.445241 7.717943 2.184691 2.182830 1.095324 8.697634 10.104139 11.257702 12.396445 12.018157 5.704847 7.034044 7.635363 6.424897 7.686780 4.347597 4.335417 8.132455 2.517905 2.519928 0.000000 2.416856 3.438635 4.026047 4.858095 5.030729 2.620417 5.256396 5.171844 6.280551 2.115304 6.483471 7.397916 7.496478 1.097781 2.165274 2.871485 4.217193 4.431160 5.846166 4.691684 4.568529 5.770855 6.111483 4.496942 6.551088 3.086551 6.870042 8.352417 8.506345 0.000000 5.276388 3.339262 6.706268 7.221509 7.843267 5.366110 7.380992 8.016080 9.051881 4.358471 9.324463 10.227697 10.360784 3.001135 2.213273 1.088525 2.268524 3.325710 8.265693 6.804256 6.486383 8.030295 8.012242 7.278048 9.196332 4.882005 9.643101 11.152577 11.368061 2.864773 0.000000 7.472463 3.337618 8.311896 8.372291 9.644855 7.181392 8.326557 10.070161 10.728958 5.827727 11.453139 12.036542 12.377701 4.743350 3.346510 2.269274 1.087970 2.211727 9.398555 7.733856 7.395892 9.144748 8.634820 9.432645 10.657068 5.850717 11.894669 12.876496 13.439147 5.138872 2.750298 0.000000 7.254175 2.114166 7.263542 6.849394 8.703241 6.512757 6.688746 9.433810 9.578521 5.022360 10.840023 10.968228 11.552912 4.541608 3.270311 3.349072 2.280938 1.086639 7.772189 6.078664 5.893528 7.646006 6.692254 9.017360 9.297933 4.526234 11.472604 11.683864 12.646980 5.427569 4.387624 2.787308 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:7,4,13,11,12,17,8,9,16,14,10,18,5,15,6,3,1,2/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1ONCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s5;s6;s8;s9;s11s12;s10;s2s14;s15;s16;s2s17;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2397848 0.1635951 0.1474770 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= 8232 LenP2D= 26698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.68D-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= 200 200 200 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.414511315958 -783.913980791886 0.500530524072 -784.400911596118 -0.486930804233 -784.689534146925 -0.288622550807 -784.714226982608 -0.024692835683 -784.736056021066 -0.021829038458 -784.737415843669 -0.001359822603 -784.737537444803 -0.000121601134 -784.737555145657 -0.000017700854 -784.737558694523 -0.000003548867 -784.737619343390 -0.000060648867 -784.737616674490 0.000002668900 -784.737619870275 -0.000003195785 -784.737619864293 0.000000005982 -784.737619914247 -0.000000049954 -784.737619922241 -0.000000007994 -784.737619922659 -0.000000000417 -784.737619922673 -0.000000000015 -784.737619922696 -0.000000000023 -784.737619923 19 7.808337383131e+02 -4.190785517468e+03 1.443690963125e+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=250139800. 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= 1.17D+03 2.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.88D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 9.79D-01 1.11D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 5.22D-04 2.41D-03. 73 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 7.15D-08 3.15D-05. 9 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 8.73D-12 3.86D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.27D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.711 3.904 168.632 0.424 -3.969 87.257 654.007 26.709 358.461 -1.748 -21.064 144.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2066.699S Fri Feb 9 11:41:16 2018 -18.83869 -18.72344 -14.04028 -9.99699 -9.97299 -9.96989 -9.94668 -9.94441 -9.92573 -9.92374 -9.92318 -9.91242 -9.90433 -9.90384 -9.90018 -9.89947 -9.89731 -9.89569 -1.02627 -0.93824 -0.85874 -0.76744 -0.74820 -0.73917 -0.69850 -0.68365 -0.67111 -0.66065 -0.60161 -0.58214 -0.55773 -0.55092 -0.53929 -0.50809 -0.49410 -0.47676 -0.45844 -0.45128 -0.43185 -0.41436 -0.40607 -0.40540 -0.39900 -0.38686 -0.38060 -0.37680 -0.36786 -0.36420 -0.36103 -0.34837 -0.33910 -0.33272 -0.32638 -0.32081 -0.31448 -0.30918 -0.29794 -0.27719 -0.26171 -0.24637 -0.22220 -0.20098 -0.19742 -0.18647 -0.09806 -0.03546 -0.03166 -0.01572 0.01850 0.05363 0.06189 0.07299 0.09267 0.09905 0.10240 0.10543 0.10821 0.11138 0.11828 0.12680 0.13405 0.13804 0.14169 0.14294 0.14864 0.15265 0.16347 0.17163 0.18409 0.19228 0.20263 0.20855 0.21806 0.22908 0.23285 0.23649 0.24383 0.25556 0.25718 0.26644 0.27155 0.28100 0.28774 0.29287 0.29939 0.30334 0.30514 0.31068 0.31883 0.32821 0.33055 0.34204 0.35130 0.35407 0.36075 0.36734 0.36956 0.37401 0.37728 0.38198 0.38832 0.39617 0.39779 0.40308 0.40698 0.41066 0.41719 0.42005 0.43319 0.44058 0.45125 0.46036 0.46925 0.48070 0.49112 0.50041 0.51968 0.52383 0.55055 0.55990 0.58440 0.59874 0.60628 0.61737 0.62378 0.63381 0.63894 0.65097 0.66860 0.69423 0.71091 0.72053 0.72901 0.76375 0.79031 0.80901 0.81446 0.85465 0.86798 0.88068 0.90324 0.91094 0.91945 0.94356 0.95112 0.95709 0.98426 0.99337 1.00288 1.01650 1.04396 1.05131 1.07688 1.08981 1.09542 1.10443 1.11519 1.13246 1.14867 1.16130 1.20415 1.22012 1.30344 1.31279 1.34172 1.35544 1.36203 1.40025 1.49904 1.57582 1.70422 1.72019 22.28252 22.33937 22.42142 22.47072 22.51991 22.53838 22.55592 22.56393 22.61433 22.62741 22.64086 22.68415 22.70539 22.76101 22.77975 31.55094 41.49373 41.57717 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 -0.285610 -0.245878 -0.245190 -0.413619 0.449228 0.184815 -0.672013 -0.329705 -0.376211 -0.289786 -0.227265 -0.236001 -0.251141 -0.290476 0.350600 -0.386812 -0.254736 -0.164790 0.243372 0.233314 0.246735 0.231130 0.217539 0.284650 0.234878 0.249845 0.225372 0.223168 0.227938 0.282275 0.264268 0.257307 0.262801 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 -0.285610 -0.245878 -0.245190 0.063067 0.449228 0.184815 0.023391 -0.045055 -0.141333 -0.039941 -0.001893 -0.012833 -0.023204 -0.008201 0.350600 -0.122544 0.002571 0.098011 0.00000 -9.54328529e-01 1.18592954e+00 -3.75160191e-01 3.71710601e+02 3.90362732e+00 1.68631969e+02 4.24167792e-01 -3.96942609e+00 8.72569751e+01 -8.8987 -3.9280 -0.0008 -0.0005 0.0006 7.7854 27.3786 35.6406 49.1511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2895 35.6170 49.0458 56.0491 103.8237 106.7777 129.4834 142.0552 185.8342 204.4049 232.0385 265.3718 298.4245 320.2999 329.4333 378.5380 407.7489 441.6985 489.0931 522.7960 578.9116 585.8597 606.2383 615.0503 635.3127 691.8244 695.6126 703.3205 735.7945 762.1902 775.8246 813.2293 816.8287 829.5435 868.7670 872.7868 874.8885 886.1926 902.5145 904.0423 957.2537 962.7925 984.8136 987.6906 990.3754 1017.7192 1030.8125 1051.5006 1079.5994 1088.8223 1110.7506 1118.0968 1133.6017 1173.3787 1180.3873 1197.6057 1204.6304 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