Gaussian 09 GINC-KIMIK2020 CBGUSER 000259214 EM64L-G09RevD.01 21-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,6,12,10,9,11,8,4,7,5,14,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s5;s3s7;s7;s1s12;s2s10s13;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1940.inp" -scrdir="/scratch/" chk=000259214.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 000259214 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 16 16 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 15 15 16 16 17 17 18 18 19 20 20 20 13 20 14 9 11 27 5 6 9 7 10 8 21 22 11 12 15 16 23 14 24 25 13 26 14 17 28 18 29 19 30 19 31 32 33 34 35 1.3696 1.4544 1.2218 1.3974 1.389 1.0137 1.4596 1.5038 1.3694 1.4651 1.367 1.5055 1.1162 1.1162 1.3767 1.4472 1.4034 1.4033 1.0971 1.4496 1.0878 1.0948 1.3588 1.0886 1.51 1.3972 1.0888 1.3974 1.0888 1.3986 1.0891 1.3985 1.0891 1.088 1.095 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 9 9 11 5 5 6 4 4 7 4 4 4 8 8 21 5 5 11 6 6 15 3 3 4 5 5 14 3 3 7 7 7 13 1 1 12 2 2 10 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 20 11 27 27 6 9 9 7 10 10 8 21 22 21 22 22 11 12 12 15 16 16 4 23 23 14 24 24 7 25 25 13 26 26 12 14 14 10 13 13 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 118.4528 120.3833 119.5704 120.0463 118.3946 120.3893 121.2161 116.1736 123.6767 120.1496 114.6738 108.7092 108.7015 109.8353 109.8428 104.5853 120.7247 118.5692 120.7061 120.1986 120.2083 119.5926 121.4791 116.0003 122.5206 123.4521 122.3231 114.2248 120.85 116.9407 122.2092 120.9224 118.8466 120.231 114.3316 123.6836 121.9848 123.5081 121.57 114.9219 120.084 120.0014 119.9139 120.0846 120.0113 119.9035 120.2214 119.833 119.9452 120.2209 119.821 119.9577 119.7962 120.0955 120.1076 110.1977 101.4449 110.1948 112.2214 110.2502 112.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 20 20 13 13 13 11 11 27 27 9 9 27 27 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 21 21 22 22 5 5 12 12 5 5 11 11 6 6 16 16 6 6 15 15 5 5 24 24 7 7 26 26 1 1 12 12 8 8 28 28 8 8 29 29 15 15 30 30 16 16 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 20 20 20 9 9 9 9 11 11 11 11 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 14 33 34 35 4 23 4 23 7 25 7 25 7 10 7 10 8 21 22 8 21 22 3 23 3 23 11 12 11 12 14 24 14 24 15 16 15 16 15 16 3 25 3 25 13 26 13 26 17 28 17 28 18 29 18 29 2 13 2 13 1 14 1 14 2 10 2 10 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -179.9846 0.0078 -60.947 180.0 60.9419 0.0053 179.9964 179.9939 -0.015 -0.0029 -179.9963 -179.9915 0.0151 179.9949 -0.0066 -0.0003 179.9982 179.8799 56.5251 -56.7616 -0.125 -123.4798 123.2336 -0.0036 -179.9941 -179.9987 0.0108 0.0025 179.9986 -179.996 0.0001 179.9981 -0.0026 -0.0035 179.9958 90.2121 -90.0506 -147.0383 32.6991 -32.5333 147.204 -0.001 179.9921 -179.997 -0.0039 -0.0035 179.9959 179.9925 -0.008 179.5427 -0.1732 -0.1962 -179.9121 -179.544 0.1744 0.1949 179.9133 -179.9868 0.0093 0.0138 -179.9901 -179.9973 0.0101 0.0033 -179.9893 -0.0084 179.9955 179.9835 -0.0126 0.128 -179.6407 179.8441 0.0755 -0.1253 179.643 -179.844 -0.0757 -0.057 -179.7598 179.7114 0.0086 0.0557 179.7584 -179.7123 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9710 LenP2D= 31570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00680 0.00712 0.00965 0.01102 0.01414 0.01447 0.01497 0.01612 0.01705 0.01779 0.01792 0.01952 0.01978 0.01992 0.02027 0.02076 0.02080 0.02088 0.02099 0.02104 0.02108 0.02114 0.02116 0.02121 0.02125 0.02186 0.02211 0.03974 0.04573 0.06302 0.09730 0.10388 0.10674 0.13496 0.13650 0.15920 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16082 0.16533 0.18390 0.21943 0.22000 0.22019 0.22292 0.23215 0.23496 0.23590 0.24137 0.24788 0.24990 0.24999 0.25345 0.25654 0.27558 0.31823 0.31900 0.31955 0.32389 0.34005 0.34094 0.34184 0.34232 0.34267 0.34392 0.34915 0.34917 0.34949 0.34953 0.34977 0.35044 0.35116 0.35201 0.36590 0.37055 0.38330 0.41624 0.41629 0.42980 0.44460 0.45262 0.45339 0.45628 0.45846 0.45908 0.46818 0.48023 0.49042 0.50657 0.54592 0.54921 0.72320 RFO step: Lambda=-3.45057801D-06. 1 2 3 0.00159534 0.00000479 0.00000000 0.00000318 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.62385 2.79851 2.44191 2.63331 2.60971 1.92805 2.75847 2.88563 2.61704 2.78004 2.64192 2.87419 2.09493 2.09487 2.64211 2.71398 2.68123 2.68106 2.06144 2.74396 2.06749 2.06470 2.62541 2.07044 2.83120 2.67117 2.07300 2.67130 2.07299 2.67268 2.07080 2.67269 2.07083 2.07052 2.07967 2.08300 2.08003 2.14468 2.12663 2.07448 2.08208 2.08138 2.08860 2.11321 2.05258 2.15821 2.07239 2.01670 1.88271 1.88261 1.91594 1.91559 1.84191 2.08291 2.07879 2.12149 2.10780 2.10819 2.06714 2.11028 2.03238 2.14052 2.16355 2.11704 2.00260 2.10536 2.04088 2.13694 2.12330 2.09431 2.06557 2.00708 2.16228 2.11382 2.13385 2.13477 2.01451 2.11009 2.08236 2.09070 2.11018 2.08246 2.09052 2.09644 2.09169 2.09503 2.09634 2.09166 2.09516 2.08618 2.09851 2.09847 1.94115 1.80316 1.94035 1.94179 1.89619 1.94079 -3.13356 0.00815 -1.05422 -3.13885 1.06127 -0.00031 3.14087 -3.14142 -0.00025 0.00015 -3.14132 3.14126 -0.00021 -3.14152 -0.00007 -0.00052 3.14093 -3.13582 0.99643 -0.98542 0.00637 -2.14456 2.15678 0.00049 -3.14066 3.14148 0.00034 0.00037 3.14127 -3.14109 -0.00019 3.13997 -0.00196 -0.00177 3.13949 1.56196 -1.56906 -2.58792 0.56425 -0.57096 2.58122 -0.00019 3.14127 -3.14108 0.00039 0.00118 -3.14096 -3.14112 -0.00007 -3.13281 0.01668 -0.00155 -3.13525 3.13280 -0.01668 0.00155 3.13525 3.13288 0.00257 -0.00839 -3.13871 3.14143 -0.00028 0.00037 -3.14134 0.00966 3.13996 -3.13181 -0.00150 0.00116 -3.13234 3.13482 0.00131 -0.00115 3.13270 -3.13481 -0.00097 -0.00072 -3.13457 3.13277 -0.00109 0.00071 3.13457 -3.13312 0.00074 0.00000 -0.00003 -0.00020 0.00010 0.00006 0.00000 0.00015 -0.00008 -0.00009 0.00007 -0.00004 0.00006 0.00001 0.00002 -0.00008 0.00008 0.00012 0.00011 0.00001 0.00029 0.00009 0.00001 0.00007 0.00009 0.00038 0.00013 0.00004 0.00014 0.00003 0.00013 0.00005 0.00013 0.00005 0.00004 0.00002 0.00002 0.00012 0.00008 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00008 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00000 -0.00009 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00007 -0.00002 0.00000 0.00002 0.00003 -0.00009 0.00006 0.00007 -0.00006 -0.00001 0.00008 0.00004 -0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00006 0.00007 -0.00001 0.00003 0.00005 -0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 0.00009 0.00005 0.00009 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00024 -0.00021 0.00028 -0.00017 -0.00007 -0.00010 -0.00005 -0.00007 -0.00027 0.00018 -0.00024 0.00022 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00067 -0.00045 -0.00107 -0.00003 0.00003 0.00005 0.00017 -0.00010 -0.00004 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-0.00006 0.00002 -0.00006 -0.00013 -0.00005 0.00016 -0.00003 0.00023 0.00004 0.00019 0.00149 0.00002 0.00131 0.00159 0.00081 0.00179 0.00100 -0.00031 -0.00011 -0.00023 -0.00003 -0.00039 -0.00019 0.00011 0.00041 -0.00122 -0.00092 -0.00133 -0.00186 0.00000 -0.00053 -0.00044 -0.00025 -0.00063 -0.00045 0.00044 0.00031 0.00064 0.00050 0.00660 -0.00453 0.00734 -0.00378 -0.00104 -0.00165 -0.00052 -0.00113 -0.00739 0.00374 -0.00672 0.00441 0.00018 0.00029 0.00000 0.00010 -0.00020 -0.00027 -0.00006 -0.00013 0.00027 0.00006 0.00017 -0.00005 -0.00027 -0.00005 -0.00019 0.00002 2.62406 2.79831 2.44128 2.63348 2.60986 1.92804 2.75890 2.88536 2.61686 2.78012 2.64177 2.87436 2.09496 2.09492 2.64193 2.71423 2.68142 2.68124 2.06148 2.74475 2.06770 2.06472 2.62540 2.07063 2.83246 2.67139 2.07308 2.67153 2.07306 2.67289 2.07090 2.67290 2.07093 2.07061 2.07980 2.08306 2.08025 2.14501 2.12649 2.07459 2.08210 2.08147 2.08865 2.11306 2.05223 2.15835 2.07260 2.01670 1.88276 1.88269 1.91596 1.91556 1.84179 2.08328 2.07871 2.12120 2.10777 2.10818 2.06719 2.11045 2.03241 2.14032 2.16377 2.11728 2.00213 2.10527 2.04088 2.13703 2.12344 2.09380 2.06594 2.00722 2.16206 2.11391 2.13422 2.13503 2.01394 2.11007 2.08238 2.09070 2.11015 2.08248 2.09052 2.09642 2.09172 2.09501 2.09633 2.09168 2.09515 2.08621 2.09849 2.09846 1.94121 1.80269 1.94030 1.94182 1.89670 1.94065 -3.13342 0.00893 -1.05509 -3.13952 1.06106 -0.00014 3.14121 3.14151 -0.00033 -0.00015 3.14128 3.14138 -0.00037 3.14127 -0.00027 -0.00085 3.14079 -3.13582 0.99637 -0.98540 0.00631 -2.14469 2.15673 0.00065 -3.14068 -3.14148 0.00037 0.00056 -3.14042 -3.14107 0.00113 3.14156 -0.00115 0.00002 3.14048 1.56164 -1.56917 -2.58815 0.56423 -0.57134 2.58103 -0.00008 -3.14150 3.14089 -0.00053 -0.00015 3.14037 -3.14112 -0.00061 -3.13324 0.01643 -0.00219 -3.13569 3.13324 -0.01637 0.00219 3.13575 3.13948 -0.00196 -0.00105 3.14069 3.14039 -0.00194 -0.00015 3.14072 0.00227 -3.13948 -3.13853 0.00291 0.00134 -3.13205 3.13481 0.00142 -0.00134 3.13243 -3.13487 -0.00110 -0.00044 -3.13452 3.13294 -0.00114 0.00044 3.13452 -3.13331 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000077 0.009197 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.755622e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 15 15 16 16 17 17 18 18 19 20 20 20 13 20 14 9 11 27 5 6 9 7 10 8 21 22 11 12 15 16 23 14 24 25 13 26 14 17 28 18 29 19 30 19 31 32 33 34 35 1.3885 1.4809 1.2922 1.3935 1.381 1.0203 1.4597 1.527 1.3849 1.4711 1.398 1.521 1.1086 1.1086 1.3981 1.4362 1.4188 1.4188 1.0909 1.452 1.0941 1.0926 1.3893 1.0956 1.4982 1.4135 1.097 1.4136 1.097 1.4143 1.0958 1.4143 1.0958 1.0957 1.1005 1.1023 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 9 9 11 5 5 6 4 4 7 4 4 4 8 8 21 5 5 11 6 6 15 3 3 4 5 5 14 3 3 7 7 7 13 1 1 12 2 2 10 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 20 11 27 27 6 9 9 7 10 10 8 21 22 21 22 22 11 12 12 15 16 16 4 23 23 14 24 24 7 25 25 13 26 26 12 14 14 10 13 13 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 122.8809 121.8469 118.8587 119.2944 119.2541 119.668 121.0779 117.6044 123.6564 118.7391 115.5483 107.8713 107.8658 109.7752 109.7555 105.5337 119.3418 119.1058 121.5524 120.7682 120.7907 118.4384 120.9104 116.4469 122.6427 123.9623 121.2974 114.7404 120.6284 116.9339 122.4377 121.6563 119.9954 118.3483 114.9975 123.8894 121.1131 122.2603 122.3132 115.4232 120.8995 119.3107 119.7882 120.9042 119.3162 119.778 120.1173 119.8449 120.0362 120.1114 119.8432 120.0438 119.5291 120.2359 120.2335 111.2194 103.3132 111.1737 111.2562 108.6439 111.1989 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 20 20 13 13 13 11 11 27 27 9 9 27 27 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 21 21 22 22 5 5 12 12 5 5 11 11 6 6 16 16 6 6 15 15 5 5 24 24 7 7 26 26 1 1 12 12 8 8 28 28 8 8 29 29 15 15 30 30 16 16 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 20 20 20 9 9 9 9 11 11 11 11 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 14 33 34 35 4 23 4 23 7 25 7 25 7 10 7 10 8 21 22 8 21 22 3 23 3 23 11 12 11 12 14 24 14 24 15 16 15 16 15 16 3 25 3 25 13 26 13 26 17 28 17 28 18 29 18 29 2 13 2 13 1 14 1 14 2 10 2 10 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -179.5399 0.4672 -60.4023 -179.843 60.8064 -0.0175 179.9584 180.01 -0.0141 0.0087 180.0156 179.9811 -0.0121 180.0043 -0.0039 -0.0295 179.9622 -179.6694 57.0912 -56.4602 0.3649 -122.8745 123.5741 0.028 -179.9463 -180.0064 0.0193 0.0211 -180.0184 -179.9711 -0.0106 179.9071 -0.1124 -0.1012 179.8793 89.4934 -89.9003 -148.2769 32.3294 -32.7134 147.8928 -0.011 -180.0183 180.0295 0.0223 0.0674 180.0362 -179.973 -0.0042 -179.4967 0.9559 -0.089 -179.6364 179.4962 -0.9558 0.0886 179.6366 179.5007 0.147 -0.481 180.1653 179.9905 -0.0163 0.0212 180.0144 0.5532 -180.0935 -179.4393 -0.086 0.0664 -179.47 179.6117 0.0753 -0.0657 179.4903 -179.6116 -0.0556 -0.0411 -179.5979 179.4944 -0.0624 0.0407 179.5975 -179.5143 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,12,10,9,11,8,4,7,5,14,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s5;s3s7;s7;s1s12;s2s10s13;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910913 0.000000 6.013138 6.323706 0.000000 5.669138 4.847599 2.413834 0.000000 4.215827 3.597712 2.838313 1.459616 0.000000 6.609391 5.127679 3.798117 1.503849 2.545527 0.000000 3.648127 4.124153 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3.722248 3.718936 4.042394 8.692209 3.561144 3.567777 0.000000 4.682476 2.601558 4.903487 2.789494 2.177308 2.648579 3.478299 4.139106 4.160976 1.094070 4.647040 3.934964 3.467801 2.152936 5.005987 5.011509 6.378397 6.382821 6.971514 5.111651 2.368560 2.359314 4.923095 0.000000 4.962302 6.273940 2.113727 3.923665 3.489609 5.450338 2.187998 6.237140 3.387376 4.650838 1.092593 2.752304 4.136224 4.997940 6.804731 6.810692 7.807183 7.812447 8.269596 6.424490 5.895135 5.895494 4.229997 5.624906 0.000000 2.513562 4.580019 4.102274 4.702923 3.504175 6.058676 2.199163 7.281216 4.910246 3.937704 2.726348 1.095631 2.139188 3.500142 7.987452 7.995991 9.223825 9.231304 9.791999 3.994256 6.236553 6.232963 5.966734 5.030414 2.549684 0.000000 6.892983 7.410822 1.020281 3.328645 3.844414 4.621959 3.331879 4.837574 2.086910 5.241591 2.080138 4.550458 5.780235 6.140150 5.236968 5.238420 5.952346 5.953674 6.283670 8.267898 5.270398 5.274642 2.373220 5.909524 2.376617 4.739731 0.000000 8.579625 7.220159 4.891206 3.486991 4.624690 2.756357 5.661442 2.177248 3.700794 5.149794 5.741281 6.887405 7.247245 6.493762 1.096986 3.432610 2.177638 3.917638 3.442608 9.381618 3.732938 2.504536 3.370621 4.825081 6.705960 7.737152 5.355640 0.000000 8.598352 7.232074 4.896704 3.493618 4.637167 2.756833 5.675125 2.177222 3.702816 5.163803 5.751852 6.903357 7.265046 6.511473 3.432655 1.096978 3.917542 2.177582 3.442537 9.405916 2.502348 3.731052 3.364063 4.835420 6.716818 7.752959 5.358229 4.339684 0.000000 10.956701 9.634386 6.410865 5.496050 6.835647 4.732432 7.767054 3.452903 5.280886 7.493082 7.550372 9.103235 9.600406 8.891005 2.177288 3.916369 1.095823 3.438641 2.180062 11.819950 5.535183 4.791653 4.482353 7.137904 8.421563 9.877307 6.547324 2.503843 5.013318 0.000000 10.971246 9.643274 6.414841 5.500144 6.843981 4.732688 7.776869 3.452913 5.282126 7.502652 7.558203 9.115149 9.613731 8.903876 3.916471 2.177340 3.438704 1.095835 2.180160 11.839156 4.790839 5.533634 4.477235 7.144879 8.429980 9.889508 6.549191 5.013428 2.503716 4.347090 0.000000 11.986870 10.653289 7.057911 6.274554 7.720472 5.468412 8.643094 3.947475 5.923072 8.438667 8.320206 10.044458 10.599159 9.890461 3.444304 3.444303 2.182079 2.182058 1.095670 12.886991 5.938269 5.937724 4.949635 8.062788 9.171184 10.804392 7.074948 4.348405 4.348324 2.514570 2.514669 0.000000 2.141023 2.519424 7.635566 6.764922 5.360195 7.362618 5.248051 8.873307 7.746452 4.422469 6.522065 4.136076 2.857151 3.015574 9.777140 9.566606 11.162023 10.977700 11.712182 1.100515 6.996210 7.204965 8.791124 4.932376 6.833847 4.519937 8.542860 9.500835 9.111477 11.900621 11.591512 12.804663 0.000000 2.039582 3.869764 8.104467 7.662857 6.203940 8.477786 5.726893 9.974201 8.466916 5.504877 6.838111 4.373887 3.347325 4.083188 10.753430 10.765082 12.143692 12.154108 12.792593 1.102278 8.292799 8.283758 9.551055 6.195108 6.901977 4.368914 8.918211 10.370208 10.391845 12.803405 12.820830 13.879922 1.818165 0.000000 2.140599 2.547373 7.631878 6.767887 5.363325 7.369291 5.245879 8.877407 7.746209 4.431306 6.517029 4.132526 2.859109 3.026339 9.554757 9.794817 10.966134 11.176500 11.713125 1.100703 7.227377 6.991958 8.791238 4.945324 6.825999 4.512309 8.537757 9.087162 9.531415 11.570566 11.923132 12.804777 1.788065 1.817697 0.000000 0.8895862 0.1492995 0.1342053 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= 219 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9657 LenP2D= 31296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.514143951006 -860.422498669174 0.091645281833 -860.348993993104 0.073504676069 -860.378479487910 -0.029485494806 -860.823282641612 -0.444803153702 -860.833795420976 -0.010512779364 -860.849337255979 -0.015541835002 -860.852670384094 -0.003333128115 -860.852928522172 -0.000258138079 -860.853291406151 -0.000362883979 -860.853308895666 -0.000017489515 -860.853319253357 -0.000010357691 -860.853397603031 -0.000078349673 -860.853397212420 0.000000390611 -860.853397706828 -0.000000494409 -860.853397812022 -0.000000105194 -860.853397908463 -0.000000096441 -860.853397914254 -0.000000005790 -860.853397914402 -0.000000000149 -860.853397914436 -0.000000000034 -860.853397914429 0.000000000007 -860.853397914 21 8.575005518004e+02 -4.812130140210e+03 1.690518290996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83373453e+00 1.73279394e+00 1.44585341e+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 34 35 8 8 7 6 6 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 -0.003097299 0.002343382 0.001278591 -0.030618906 -0.067013060 -0.050982958 -0.006109654 -0.007647641 -0.006107617 -0.009914882 -0.004853051 -0.004626163 0.015114172 0.018792584 0.015087228 -0.001366596 -0.011157578 -0.008006861 -0.016563750 -0.008304713 -0.007887787 -0.009758230 -0.004735573 -0.004428538 0.008432132 0.013465571 0.010523214 -0.008944828 -0.012546557 -0.009936548 0.011246232 0.013226923 0.010690165 0.025417236 0.013708083 0.012757633 0.003788199 -0.005634215 -0.003539631 0.027944424 0.059678678 0.045471978 -0.002204101 -0.002377182 0.003083871 -0.001314579 0.002325650 -0.003584070 0.004880491 -0.004565593 0.009673011 0.006713343 0.006939090 -0.006733318 0.010178289 0.001087279 0.002138002 -0.013393823 0.001107890 -0.000897738 0.000190310 0.000920845 0.004075308 0.000719917 0.004055036 -0.000486541 -0.003991102 -0.000266184 -0.000716042 0.002983587 -0.002743022 -0.001547743 0.001298980 -0.000700416 -0.000325641 -0.004231321 0.002414357 0.001179080 0.001966904 0.003624991 0.002785547 -0.003568467 -0.002947332 0.002467919 -0.002777623 0.001684996 -0.004092778 0.002106994 -0.002117464 0.003706687 0.002901846 0.002503748 -0.002832320 0.005193200 0.000485015 0.000958422 -0.002819076 -0.003067012 -0.003896242 -0.007281638 -0.003278945 -0.003203986 -0.003120380 -0.004408581 -0.002044132 0.067013060 0.013607289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.867152432149 -860.867218417620 -0.000065985470 -860.867205367160 0.000013050460 -860.867219529490 -0.000014162330 -860.867219738318 -0.000000208828 -860.867220113896 -0.000000375578 -860.867220121764 -0.000000007868 -860.867220122072 -0.000000000307 -860.867220122075 -0.000000000003 -860.867220122078 -0.000000000003 -860.867220122 10 8.565707831891e+02 -4.776640163490e+03 1.673342860570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781029 -18.702774 -14.081661 -9.964280 -9.958092 -9.956616 -9.952428 -9.932273 -9.930026 -9.925296 -9.925064 -9.924935 -9.915550 -9.915345 -9.915289 -9.914510 -9.913189 -9.913169 -9.898721 -9.883461 -0.954759 -0.918532 -0.890310 -0.790331 -0.778734 -0.748058 -0.701136 -0.697029 -0.682153 -0.670044 -0.643143 -0.620850 -0.587210 -0.566455 -0.554018 -0.546441 -0.528379 -0.522622 -0.482827 -0.472685 -0.457370 -0.445013 -0.423425 -0.417294 -0.414181 -0.402777 -0.395629 -0.387909 -0.384929 -0.380961 -0.379112 -0.371817 -0.358801 -0.357292 -0.351782 -0.335914 -0.329930 -0.318009 -0.306830 -0.304345 -0.302615 -0.283884 -0.280055 -0.270517 -0.255244 -0.234705 -0.228997 -0.188978 -0.164921 -0.162849 -0.081786 -0.055472 -0.046990 -0.045711 -0.004284 0.013213 0.042224 0.057330 0.078421 0.083835 0.094610 0.100853 0.106655 0.117674 0.122612 0.128361 0.130596 0.131066 0.140814 0.146651 0.154589 0.158479 0.166708 0.171758 0.179733 0.189154 0.197881 0.201520 0.202668 0.211793 0.214456 0.223837 0.230667 0.234599 0.239443 0.242551 0.249342 0.262121 0.266818 0.271584 0.279754 0.279979 0.291126 0.293398 0.304358 0.306827 0.316383 0.318986 0.326273 0.336517 0.338254 0.342455 0.350420 0.352368 0.360663 0.365257 0.367768 0.371133 0.381081 0.388794 0.394377 0.395353 0.403779 0.407946 0.414007 0.424316 0.429711 0.440644 0.441500 0.441788 0.447475 0.448561 0.469208 0.478840 0.501240 0.505125 0.510639 0.517602 0.536223 0.554336 0.555782 0.558644 0.569919 0.579652 0.598188 0.608002 0.610781 0.620843 0.625889 0.647393 0.654246 0.654432 0.688281 0.720885 0.732602 0.748359 0.754002 0.778361 0.790730 0.807752 0.812798 0.847709 0.855453 0.859455 0.879667 0.887694 0.900947 0.908892 0.919671 0.938322 0.949091 0.959890 0.981510 1.004405 1.021367 1.031312 1.036841 1.052799 1.074692 1.088339 1.097820 1.113055 1.114794 1.148115 1.151183 1.172619 1.185250 1.188563 1.228642 1.250491 1.256016 1.299969 1.302987 1.366942 1.408190 1.450652 1.469292 1.489910 1.722902 1.797635 22.267299 22.373190 22.488790 22.532785 22.540191 22.544090 22.569462 22.586563 22.627125 22.632842 22.662213 22.681842 22.691413 22.727740 22.748063 22.769647 22.788067 31.443729 41.560982 41.612941 29.116606 29.117870 22.045315 15.954861 15.955985 15.954727 15.955860 15.954562 15.953244 15.953562 15.958573 15.955136 15.955479 15.956071 15.955574 15.956328 15.954436 15.955383 15.952983 15.952671 2.537918 1.910022 2.614263 1.484132 1.571172 1.571018 1.623575 1.690136 1.604586 1.656835 1.584345 1.596532 1.774211 1.661686 1.433879 1.389443 1.459127 1.451724 1.501154 1.320289 1.328706 1.518142 1.188243 1.417355 1.365040 1.324636 1.189208 1.240661 1.388856 1.190850 1.279857 1.535963 1.214729 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0.01211 -0.01457 -0.00311 0.00152 -0.00073 0.04026 0.03780 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13229 0.85943 0.94176 0.89527 1.00984 1.19521 1.23132 0.21041 0.38414 0.41459 1.13252 0.85920 0.96823 0.88015 1.28442 1.06076 1.02309 0.41271 0.32548 0.34876 1.15912 0.83119 0.82996 0.71479 0.99656 1.04285 1.08381 0.08098 0.23689 0.34093 1.17437 0.81387 0.75231 0.40125 0.90438 0.86120 0.82122 -0.15030 0.01157 0.12101 1.17435 0.81378 0.75167 0.46137 0.90126 0.87446 0.82812 -0.12575 -0.05077 0.09172 1.17420 0.81411 0.71761 0.73895 0.86794 0.90689 0.92734 0.08457 0.19306 0.22229 1.17430 0.81385 0.75156 0.42930 0.92581 0.86769 0.82991 -0.21946 -0.11866 0.06727 1.17440 0.81390 0.75235 0.42502 0.89505 0.81373 0.86867 -0.15320 0.06490 -0.09262 1.17432 0.81410 0.75086 0.52564 0.92219 0.84237 0.84280 0.16427 0.12841 0.19293 1.17429 0.81395 0.73979 0.60298 0.90380 0.88937 0.84729 0.13729 0.20258 0.23550 1.17432 0.81411 0.75340 0.52668 0.82092 0.91945 0.86022 0.15492 0.19402 0.21450 1.17426 0.81401 0.74005 0.57625 0.90515 0.89206 0.85307 0.11819 0.24076 0.25756 1.17451 0.81385 0.77469 0.37166 0.76117 0.90362 0.84391 -0.01164 0.04642 0.11819 1.17452 0.81385 0.77866 0.33862 0.91688 0.81501 0.77807 0.09809 0.09669 0.14732 1.17440 0.81403 0.75189 0.55033 0.91688 0.82052 0.87244 0.09652 0.23697 0.17248 1.17440 0.81403 0.75190 0.55031 0.91212 0.81458 0.88316 0.06222 0.21784 0.22683 1.17442 0.81414 0.75525 0.52425 0.90913 0.81158 0.88151 0.01566 0.18306 0.16388 1.17442 0.81414 0.75524 0.52420 0.91397 0.81429 0.87391 0.05320 0.20324 0.10615 1.17442 0.81417 0.75461 0.53883 0.93035 0.80788 0.86398 0.14280 0.15467 0.06003 1.17439 0.81428 0.75369 0.67665 0.85613 0.85982 0.90332 0.14772 0.13823 0.17241 0.50847 0.25219 0.50846 0.25241 0.51215 0.20696 0.51458 0.22362 0.51441 0.21641 0.51085 0.24647 0.49573 0.18262 0.51588 0.24045 0.51590 0.24037 0.51589 0.25605 0.51588 0.25610 0.51567 0.25445 0.51072 0.24332 0.51490 0.27369 0.51105 0.24531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C 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 -0.274253 -0.295319 -0.317074 0.289126 0.279790 -0.646937 0.478425 0.437787 -0.357907 -0.546846 -0.432545 -0.571378 0.203615 0.042304 -0.406449 -0.407387 -0.232881 -0.232753 -0.241732 -0.496631 0.239347 0.239128 0.280891 0.261805 0.269183 0.242679 0.321649 0.243666 0.243728 0.228059 0.228018 0.229885 0.245960 0.211407 0.243639 0.00000 1.88546501e+00 1.91955263e+00 1.59624923e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7924 4.8790 4.0573 7.9519 -113.2688 -109.8618 -113.6372 -2.3889 -2.3595 2.1618 -1.0129 2.3942 -1.3813 -2.3889 -2.3595 2.1618 60.7108 17.6196 37.7056 21.0393 4.3583 17.7263 31.1272 16.6016 56.8526 -4.1247 -7685.7747 -945.3664 -804.4579 253.8171 -251.1827 36.2865 -139.9263 -459.1422 -215.1538 -1678.8145 -1530.9302 -259.9491 -164.1988 -194.1643 -17.8172 0 -860.8672201 5.75E-9 1.923E-4 -0.753072,1.7799983,-1.0269263,-1.7760937,-1.7542325,1.6072681 C01 [X(C17H15N1O2)] 1.885465 1.9195526 1.5962492 @ -0.000008200 -0.000050613 -0.000118055 0.000015126 -0.000141314 0.000515566 0.000034410 0.000086672 0.000056619 0.000212173 0.000060545 0.000025146 -0.000211624 -0.000194996 -0.000053969 -0.000066750 0.000083844 0.000057785 0.000222069 0.000144440 0.000072589 -0.000032802 -0.000026087 -0.000035799 -0.000010647 -0.000129184 -0.000116011 0.000253545 -0.000023236 0.000533476 -0.000176138 -0.000034735 -0.000049049 -0.000040464 -0.000087323 -0.000019682 -0.000245367 0.000053121 0.000584863 -0.000043935 0.000236773 -0.001527462 -0.000074341 -0.000025524 0.000066155 -0.000068792 0.000033841 -0.000062408 0.000030920 -0.000035787 0.000079565 0.000060423 0.000048630 -0.000044584 0.000078688 0.000005140 0.000009485 0.000002804 0.000037581 -0.000118278 -0.000006910 -0.000007586 -0.000009590 -0.000004511 -0.000025191 -0.000013094 0.000009714 -0.000017171 0.000000908 0.000007754 -0.000085373 -0.000069103 -0.000000119 0.000010855 0.000004515 0.000008307 0.000105760 0.000044872 -0.000013960 0.000001844 0.000005121 -0.000022815 -0.000010694 0.000030878 -0.000013909 0.000024207 -0.000019303 0.000022507 -0.000021148 0.000039639 0.000030622 0.000021536 -0.000026175 0.000040697 0.000005238 0.000013560 0.000016382 0.000030940 -0.000021605 -0.000004258 0.000016360 0.000066863 -0.000000599 -0.000091365 0.000096560 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,12,10,9,11,8,4,7,5,14,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s5;s3s7;s7;s1s12;s2s10s13;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259214 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,6,12,10,9,11,8,4,7,5,14,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s5;s3s7;s7;s1s12;s2s10s13;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12178.inp" -scrdir="/scratch/" chk=000259214-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 000259214 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 16 16 14 12 12 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 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 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 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| 0.001504 0.000195 0.034162 0.010963 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.985355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.8592863806 230 540 230 70 70 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,12,10,9,11,8,4,7,5,14,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s5;s3s7;s7;s1s12;s2s10s13;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.963793 0.000000 6.066273 6.407618 0.000000 5.723694 4.923809 2.417099 0.000000 4.268187 3.689901 2.824170 1.459721 0.000000 6.679549 5.201517 3.822710 1.527012 2.577035 0.000000 3.688721 4.210010 2.414409 2.507013 1.471133 3.909789 0.000000 8.136102 6.714529 4.295539 2.578440 3.922844 1.520958 5.083994 0.000000 6.450225 6.132807 1.393487 1.384880 2.459653 2.536318 2.828652 2.903820 0.000000 3.802230 2.404428 4.221318 2.519392 1.398046 2.985521 2.469127 4.499072 3.758899 0.000000 4.814786 5.607966 1.380999 2.833621 2.476862 4.360630 1.398146 5.199081 2.424829 3.738493 0.000000 2.342731 3.695278 3.736262 3.820283 2.506448 5.083193 1.436178 6.383576 4.264789 2.842084 2.473639 0.000000 1.388482 2.446255 4.881602 4.340612 2.882746 5.302851 2.467212 6.750308 5.125982 2.494173 3.745440 1.389308 0.000000 2.548008 1.292204 5.145428 3.868202 2.516166 4.435697 2.917835 5.950869 4.975369 1.452043 4.315814 2.515135 1.498205 0.000000 8.916152 7.534495 4.830896 3.434488 4.757171 2.556239 5.824601 1.418845 3.530882 5.359276 5.821458 7.133447 7.544305 6.780315 0.000000 8.926206 7.540835 4.833976 3.438197 4.763915 2.556447 5.832009 1.418756 3.532019 5.366765 5.827260 7.142034 7.553843 6.789772 2.437873 0.000000 10.281774 8.929963 5.747320 4.688879 6.077531 3.859009 7.063128 2.463946 4.525347 6.741632 6.889264 8.419517 8.904972 8.172887 1.413524 2.820582 0.000000 10.290586 8.935401 5.749971 4.691678 6.082898 3.859231 7.069321 2.463984 4.526302 6.747678 6.894239 8.426879 8.913145 8.180829 2.820672 1.413591 2.443848 0.000000 10.910095 9.559636 6.159960 5.210452 6.647764 4.372748 7.615019 2.851822 4.953248 7.344075 7.372139 9.002381 9.521762 8.795998 2.450433 2.450423 1.414322 1.414326 0.000000 1.480909 2.771436 7.393422 6.724765 5.276406 7.453412 4.981586 8.961258 7.621568 4.469195 6.204230 3.740318 2.520633 3.027864 9.751679 9.764743 11.148167 11.159697 11.795419 0.000000 6.595755 4.875936 4.435005 2.144695 2.816794 1.108588 4.198643 2.164072 3.247437 2.888987 4.818477 5.221591 5.262969 4.258314 3.407688 2.702114 4.587780 4.089859 4.863782 7.247232 0.000000 6.588533 4.868892 4.437833 2.144600 2.812295 1.108556 4.195726 2.163796 3.251285 2.880476 4.818616 5.217069 5.255853 4.248809 2.703077 3.406251 4.090204 4.586603 4.863272 7.236111 1.765245 0.000000 7.538339 7.085911 2.117973 2.176612 3.471321 2.788839 3.916511 2.541436 1.090866 4.685019 3.379852 5.352571 6.206817 5.978203 2.987755 2.983563 3.722248 3.718936 4.042394 8.692209 3.561144 3.567777 0.000000 4.682475 2.601558 4.903486 2.789493 2.177308 2.648579 3.478298 4.139106 4.160976 1.094070 4.647040 3.934964 3.467800 2.152935 5.005987 5.011509 6.378397 6.382821 6.971515 5.111652 2.368559 2.359313 4.923095 0.000000 4.962302 6.273941 2.113727 3.923664 3.489609 5.450339 2.187998 6.237141 3.387376 4.650837 1.092593 2.752304 4.136225 4.997939 6.804731 6.810692 7.807183 7.812447 8.269597 6.424491 5.895135 5.895494 4.229997 5.624906 0.000000 2.513562 4.580020 4.102275 4.702923 3.504175 6.058677 2.199163 7.281216 4.910247 3.937704 2.726348 1.095632 2.139188 3.500143 7.987452 7.995992 9.223825 9.231304 9.792000 3.994257 6.236553 6.232963 5.966735 5.030414 2.549684 0.000000 6.892983 7.410822 1.020280 3.328645 3.844413 4.621960 3.331879 4.837574 2.086910 5.241590 2.080138 4.550457 5.780235 6.140149 5.236968 5.238420 5.952346 5.953673 6.283671 8.267898 5.270398 5.274642 2.373220 5.909524 2.376617 4.739730 0.000000 8.579625 7.220159 4.891206 3.486991 4.624690 2.756357 5.661442 2.177248 3.700793 5.149794 5.741282 6.887405 7.247245 6.493762 1.096985 3.432609 2.177637 3.917638 3.442608 9.381619 3.732938 2.504537 3.370620 4.825081 6.705960 7.737153 5.355640 0.000000 8.598352 7.232074 4.896704 3.493619 4.637167 2.756833 5.675125 2.177222 3.702816 5.163803 5.751852 6.903357 7.265046 6.511473 3.432655 1.096979 3.917542 2.177582 3.442537 9.405916 2.502349 3.731052 3.364064 4.835420 6.716818 7.752960 5.358229 4.339683 0.000000 10.956702 9.634386 6.410865 5.496051 6.835648 4.732432 7.767055 3.452903 5.280886 7.493082 7.550372 9.103234 9.600406 8.891005 2.177288 3.916368 1.095822 3.438640 2.180063 11.819950 5.535183 4.791654 4.482353 7.137905 8.421564 9.877307 6.547324 2.503843 5.013317 0.000000 10.971245 9.643274 6.414840 5.500145 6.843980 4.732687 7.776868 3.452913 5.282125 7.502651 7.558203 9.115148 9.613730 8.903876 3.916472 2.177340 3.438704 1.095835 2.180159 11.839156 4.790840 5.533634 4.477235 7.144878 8.429979 9.889508 6.549191 5.013427 2.503715 4.347089 0.000000 11.986869 10.653288 7.057911 6.274554 7.720472 5.468411 8.643094 3.947475 5.923071 8.438666 8.320206 10.044457 10.599158 9.890460 3.444304 3.444302 2.182078 2.182057 1.095669 12.886991 5.938269 5.937724 4.949634 8.062788 9.171184 10.804392 7.074948 4.348404 4.348323 2.514570 2.514668 0.000000 2.141023 2.519424 7.635566 6.764922 5.360196 7.362619 5.248052 8.873308 7.746453 4.422470 6.522065 4.136077 2.857152 3.015575 9.777140 9.566607 11.162024 10.977701 11.712183 1.100516 6.996210 7.204965 8.791125 4.932376 6.833848 4.519938 8.542860 9.500836 9.111478 11.900622 11.591512 12.804663 0.000000 2.039582 3.869763 8.104467 7.662857 6.203940 8.477786 5.726893 9.974201 8.466916 5.504877 6.838111 4.373887 3.347325 4.083188 10.753430 10.765082 12.143692 12.154108 12.792593 1.102278 8.292798 8.283757 9.551055 6.195107 6.901977 4.368914 8.918211 10.370208 10.391845 12.803405 12.820829 13.879921 1.818165 0.000000 2.140599 2.547373 7.631878 6.767887 5.363325 7.369291 5.245879 8.877407 7.746210 4.431306 6.517029 4.132527 2.859109 3.026340 9.554756 9.794817 10.966134 11.176500 11.713125 1.100703 7.227377 6.991957 8.791239 4.945324 6.825999 4.512309 8.537757 9.087162 9.531415 11.570566 11.923131 12.804776 1.788065 1.817697 0.000000 C17H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,12,10,9,11,8,4,7,5,14,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s4;s5;s3s7;s7;s1s12;s2s10s13;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s12;s3;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8895862 0.1492995 0.1342053 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= 11325 NPrTT= 58435 LenC2= 9657 LenP2D= 31296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.534714027472 -860.431333791531 0.103380235942 -860.390562360851 0.040771430679 -860.295052726479 0.095509634372 -860.845073590640 -0.550020864161 -860.844876459306 0.000197131333 -860.862772323870 -0.017895864563 -860.866412647841 -0.003640323971 -860.866811663662 -0.000399015821 -860.867107468346 -0.000295804684 -860.867114818873 -0.000007350527 -860.867118883816 -0.000004064943 -860.867163842779 -0.000044958963 -860.867163708205 0.000000134574 -860.867163837844 -0.000000129638 -860.867164004303 -0.000000166459 -860.867164288903 -0.000000284600 -860.867164297703 -0.000000008801 -860.867164297935 -0.000000000231 -860.867164297982 -0.000000000047 -860.867164297984 -0.000000000002 -860.867164298 21 8.565712112311e+02 -4.776641170819e+03 1.673343508910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036440. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.25D+03 2.69D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 4.89D+02 3.84D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.11D+00 1.33D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.03D-03 3.71D-03. 86 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.33D-07 4.47D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.37D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.49D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.045 48.649 193.618 -0.139 0.062 125.811 691.126 278.458 593.666 -0.023 0.570 240.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2743.700S 2018-02-21T08:04:05.000+01:00 -18.78102 -18.70276 -14.08165 -9.96426 -9.95808 -9.95661 -9.95241 -9.93226 -9.93001 -9.92529 -9.92506 -9.92493 -9.91554 -9.91535 -9.91529 -9.91452 -9.91319 -9.91317 -9.89871 -9.88345 -0.95475 -0.91852 -0.89030 -0.79033 -0.77873 -0.74805 -0.70114 -0.69702 -0.68216 -0.67004 -0.64314 -0.62084 -0.58720 -0.56645 -0.55402 -0.54644 -0.52838 -0.52262 -0.48282 -0.47268 -0.45736 -0.44501 -0.42342 -0.41729 -0.41418 -0.40277 -0.39562 -0.38790 -0.38492 -0.38097 -0.37911 -0.37181 -0.35880 -0.35729 -0.35178 -0.33591 -0.32993 -0.31801 -0.30683 -0.30434 -0.30261 -0.28388 -0.28005 -0.27051 -0.25524 -0.23471 -0.22900 -0.18897 -0.16491 -0.16284 -0.08178 -0.05547 -0.04699 -0.04571 -0.00428 0.01322 0.04223 0.05735 0.07843 0.08384 0.09462 0.10086 0.10667 0.11769 0.12261 0.12837 0.13060 0.13109 0.14083 0.14666 0.15460 0.15849 0.16671 0.17177 0.17973 0.18916 0.19788 0.20153 0.20270 0.21180 0.21446 0.22387 0.23069 0.23466 0.23946 0.24258 0.24938 0.26216 0.26686 0.27163 0.27980 0.28000 0.29110 0.29340 0.30438 0.30689 0.31644 0.31899 0.32630 0.33657 0.33826 0.34247 0.35043 0.35244 0.36067 0.36529 0.36779 0.37116 0.38109 0.38882 0.39442 0.39535 0.40381 0.40797 0.41404 0.42432 0.42971 0.44071 0.44151 0.44179 0.44750 0.44856 0.46922 0.47887 0.50125 0.50517 0.51067 0.51760 0.53624 0.55436 0.55582 0.55868 0.56994 0.57967 0.59820 0.60800 0.61076 0.62084 0.62588 0.64739 0.65425 0.65442 0.68834 0.72092 0.73261 0.74840 0.75401 0.77835 0.79072 0.80776 0.81279 0.84775 0.85549 0.85945 0.87966 0.88771 0.90095 0.90889 0.91968 0.93833 0.94909 0.95990 0.98153 1.00440 1.02137 1.03132 1.03687 1.05280 1.07471 1.08834 1.09780 1.11307 1.11482 1.14813 1.15122 1.17269 1.18523 1.18861 1.22865 1.25050 1.25602 1.29999 1.30301 1.36698 1.40821 1.45068 1.46932 1.48992 1.72291 1.79764 22.26731 22.37319 22.48880 22.53278 22.54021 22.54409 22.56948 22.58658 22.62713 22.63284 22.66221 22.68186 22.69142 22.72775 22.74807 22.76965 22.78808 31.44374 41.56099 41.61295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C 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 -0.274328 -0.295387 -0.317155 0.289264 0.279600 -0.646925 0.478705 0.437877 -0.358050 -0.546805 -0.432530 -0.571490 0.203639 0.042446 -0.406542 -0.407424 -0.232843 -0.232785 -0.241716 -0.496553 0.239330 0.239094 0.280926 0.261783 0.269227 0.242712 0.321648 0.243695 0.243721 0.228033 0.228036 0.229868 0.245933 0.211394 0.243601 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 19 20 O O N C C C C C C C C C C C C C C C C C -0.274328 -0.295387 0.004493 0.289264 0.279600 -0.168500 0.478705 0.437877 -0.077124 -0.285023 -0.163303 -0.328778 0.203639 0.042446 -0.162847 -0.163703 -0.004810 -0.004748 -0.011848 0.204374 0.00000 2.04992751e+00 2.36356215e+00 1.10364675e-02 3.35044696e+02 4.86489007e+01 1.93617808e+02 -1.39428856e-01 6.22349180e-02 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