Gaussian 09 GINC-KIMIK2067 CBGUSER 000294902 EM64L-G09RevD.01 17-Apr-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 228.11739999999986 0 1 AuxInfo=1/0/N:12,13,14,9,11,10,15,17,16,8,7,6,2,3,5,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,13.1,15.1,16.1/rA:35OO1OO1O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s8;s8;s8;s2s6s11;s1s4s6;s3s5s10;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14910.inp" -scrdir="/scratch/" chk=000294902.chk nprocshared=4 mem=3GB #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 000294902 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 16 15 17 35 16 17 15 16 32 10 33 34 12 13 14 10 11 18 19 17 20 15 21 22 23 24 25 26 27 28 29 30 31 1.4994 1.3736 1.2054 1.3743 0.9976 1.2042 1.2075 1.4341 1.4214 1.0286 1.4909 1.0162 1.0193 1.5202 1.5202 1.5256 1.5381 1.532 1.1126 1.1118 1.5293 1.1295 1.513 1.1134 1.1152 1.095 1.103 1.0963 1.103 1.095 1.0963 1.0951 1.0976 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 15 15 16 10 10 33 1 1 1 12 12 13 10 10 10 11 11 18 7 7 7 9 9 17 9 9 9 15 15 21 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 6 1 1 4 3 3 5 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 16 35 16 32 32 33 34 34 12 13 14 13 14 14 11 18 19 18 19 19 9 17 20 17 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 11 11 4 6 6 5 10 10 120.311 112.2069 125.5297 119.18 115.2903 110.7172 110.9632 108.2104 108.1287 108.1286 99.7321 113.3443 113.1893 113.1827 113.1962 109.589 109.1479 109.7375 109.3505 105.5324 110.7552 105.437 113.1199 114.2147 107.8981 105.4139 110.4547 109.1366 110.1672 111.8153 109.9286 105.2146 111.6249 111.3332 111.8216 107.2 107.7806 106.8201 111.3354 111.6237 111.8183 107.1983 106.8299 107.7751 111.1581 111.3826 111.392 107.9886 107.9938 106.7279 122.0906 125.5564 112.3486 125.7617 105.2669 128.9714 119.6962 112.699 127.5398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 35 35 16 16 32 32 15 15 32 32 33 33 33 34 34 34 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 7 7 9 9 20 20 9 9 21 21 22 22 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 16 16 17 17 15 15 15 15 16 16 16 16 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 12 13 14 4 6 5 10 2 11 2 11 1 4 1 4 9 17 20 9 17 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 17 20 7 17 20 7 17 20 15 21 22 15 21 22 15 21 22 3 5 3 5 3 5 2 6 2 6 2 6 -61.5694 61.5186 179.9709 0.0669 -179.9089 -0.6591 -177.9441 -0.1576 -179.4387 179.8571 0.5759 -179.7896 0.2356 0.1962 -179.7785 53.7755 177.8097 -67.5 173.9542 -62.0117 52.6786 -173.3851 66.8579 -52.5492 66.7538 -53.0031 -172.4102 -63.8881 176.3549 56.9478 -66.8726 173.372 52.5462 52.9885 -66.767 172.4073 -176.3663 63.8783 -56.9475 -179.9161 -59.4405 59.5953 65.444 -174.0804 -55.0446 -65.2788 55.1968 174.2326 55.7299 -63.1218 -179.9613 -67.1228 174.0254 57.1859 177.7617 58.9099 -57.9296 -165.8995 70.7852 -44.2626 -43.129 -166.4444 78.5079 72.1821 -51.1333 -166.181 -129.0225 53.9521 -7.1997 175.7749 111.0646 -65.9609 10.4348 -170.3138 132.1817 -48.5668 -111.3431 67.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 210 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= 9591 NPrTT= 48616 LenC2= 8033 LenP2D= 25521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.90D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00137 0.00331 0.00418 0.00442 0.00500 0.00503 0.00557 0.01237 0.01270 0.01314 0.01396 0.01990 0.02066 0.03022 0.03445 0.03683 0.04063 0.04181 0.04326 0.04547 0.04887 0.05311 0.05482 0.05574 0.05620 0.05629 0.05727 0.05811 0.05863 0.06750 0.06977 0.07173 0.08117 0.08224 0.09222 0.12135 0.12937 0.14765 0.15647 0.15905 0.15988 0.15999 0.16000 0.16000 0.16002 0.16005 0.16007 0.16012 0.16059 0.16541 0.16823 0.17477 0.18506 0.19041 0.21435 0.21490 0.22707 0.23381 0.24351 0.24915 0.25014 0.25435 0.26145 0.28684 0.29096 0.29531 0.29874 0.30503 0.30591 0.30972 0.31271 0.32044 0.32080 0.32345 0.32429 0.33202 0.33362 0.33585 0.33701 0.33960 0.34062 0.34100 0.34136 0.34256 0.34344 0.34489 0.39327 0.40384 0.42862 0.43067 0.44454 0.44993 0.48558 0.50063 0.52351 0.86513 1.01041 1.01801 RFO step: Lambda=-8.08459162D-08. 1 2 3 0.00125326 0.00000119 0.00000000 0.00000090 0.00000012 0.00000012 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 A56 A57 A58 A59 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 2.88724 2.65300 2.37100 2.64213 1.88106 2.35282 2.36515 2.67797 2.67056 1.93368 2.76605 1.92763 1.93306 2.91329 2.91301 2.90642 2.94347 2.90671 2.08911 2.08608 2.88709 2.11298 2.89502 2.09344 2.10127 2.08894 2.08098 2.08726 2.08104 2.08878 2.08714 2.08725 2.08561 2.08563 2.09492 1.90575 2.22837 2.05737 1.99737 2.01743 2.01138 2.01412 1.90582 1.90586 1.77746 1.96739 1.94833 1.94881 1.95586 1.89038 1.90992 1.88919 1.94129 1.87460 1.94941 1.88745 1.98125 1.96284 1.85468 1.82593 1.95579 1.94073 1.86747 1.93339 1.88815 1.87444 1.90741 1.94062 1.92864 1.89595 1.88695 1.90319 1.94074 1.90767 1.92875 1.89525 1.90293 1.88743 1.91623 1.93167 1.93136 1.89446 1.89481 1.89445 2.15636 2.15798 1.96849 2.21685 1.84494 2.22140 2.13149 1.95327 2.19803 -1.07616 1.08219 -3.13829 -0.00082 3.14068 0.02485 -3.08818 0.02924 -3.08488 -3.12654 0.04253 -3.13912 0.00238 0.01625 -3.12544 1.31241 -2.80189 -0.78413 -2.54948 -0.38059 1.63717 -3.03068 1.15968 -0.95633 1.13101 -0.96182 -3.07783 -1.07894 3.11141 0.99540 -1.16243 3.02855 0.95340 0.95904 -1.13316 3.07487 -3.11446 1.07653 -0.99862 3.13939 -1.05275 1.04811 1.10795 -3.08419 -0.98333 -1.11209 0.97896 3.07982 0.99780 -1.12819 -3.11608 -1.08499 3.07221 1.08431 -3.12352 1.03368 -0.95422 -2.77877 1.33001 -0.71192 -0.69528 -2.86969 1.37157 1.36021 -0.81420 -2.85612 -3.02161 0.14985 -0.86079 2.31068 1.14461 -1.96711 0.44281 -2.72629 2.62129 -0.54781 -1.61174 1.50235 -0.00004 0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00013 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00009 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00001 0.00002 0.00008 -0.00001 0.00004 0.00006 0.00005 -0.00001 -0.00001 0.00003 -0.00009 0.00009 0.00001 -0.00002 0.00002 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00013 0.00006 -0.00003 0.00005 -0.00002 -0.00021 -0.00002 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0.00079 0.00104 0.00102 0.00126 2.88707 2.65300 2.37101 2.64226 1.88102 2.35278 2.36500 2.67798 2.67066 1.93367 2.76610 1.92771 1.93305 2.91331 2.91303 2.90643 2.94363 2.90682 2.08914 2.08602 2.88722 2.11292 2.89506 2.09336 2.10126 2.08893 2.08099 2.08727 2.08105 2.08877 2.08715 2.08724 2.08560 2.08562 2.09487 1.90590 2.22833 2.05744 1.99733 2.01726 2.01159 2.01382 1.90580 1.90583 1.77756 1.96734 1.94831 1.94883 1.95598 1.89031 1.90989 1.88915 1.94124 1.87467 1.94918 1.88743 1.98147 1.96295 1.85474 1.82580 1.95577 1.94065 1.86735 1.93345 1.88816 1.87460 1.90743 1.94059 1.92866 1.89593 1.88699 1.90317 1.94077 1.90771 1.92875 1.89522 1.90288 1.88743 1.91617 1.93171 1.93136 1.89448 1.89482 1.89445 2.15634 2.15800 1.96850 2.21686 1.84490 2.22143 2.13157 1.95302 2.19819 -1.07627 1.08200 -3.13843 -0.00067 3.14071 0.02461 -3.08829 0.02924 -3.08512 -3.12678 0.04204 -3.13964 0.00175 0.01596 -3.12584 1.31003 -2.80429 -0.78657 -2.55230 -0.38344 1.63428 -3.03127 1.15912 -0.95686 1.13049 -0.96231 -3.07828 -1.07943 3.11095 0.99498 -1.16265 3.02832 0.95314 0.95876 -1.13346 3.07455 -3.11478 1.07619 -0.99899 3.13899 -1.05314 1.04774 1.10752 -3.08461 -0.98374 -1.11246 0.97859 3.07947 0.99849 -1.12739 -3.11522 -1.08428 3.07303 1.08520 -3.12284 1.03446 -0.95337 -2.77827 1.33050 -0.71150 -0.69483 -2.86925 1.37194 1.36070 -0.81372 -2.85572 -3.02030 0.15131 -0.85971 2.31190 1.14574 -1.96584 0.44368 -2.72518 2.62208 -0.54677 -1.61072 1.50361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000017 0.005811 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.541229e-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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 16 15 17 35 16 17 15 16 32 10 33 34 12 13 14 10 11 18 19 17 20 15 21 22 23 24 25 26 27 28 29 30 31 1.5279 1.4039 1.2547 1.3982 0.9954 1.2451 1.2516 1.4171 1.4132 1.0233 1.4637 1.0201 1.0229 1.5416 1.5415 1.538 1.5576 1.5382 1.1055 1.1039 1.5278 1.1181 1.532 1.1078 1.1119 1.1054 1.1012 1.1045 1.1012 1.1053 1.1045 1.1045 1.1037 1.1037 -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 = -0.0001|-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 = 0.0001|-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 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 8 17 15 15 16 10 10 33 1 1 1 12 12 13 10 10 10 11 11 18 7 7 7 9 9 17 9 9 9 15 15 21 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 6 1 1 4 3 3 5 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 16 35 16 32 32 33 34 34 12 13 14 13 14 14 11 18 19 18 19 19 9 17 20 17 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 11 11 4 6 6 5 10 10 120.0302 109.1917 127.676 117.8785 114.4411 115.5902 115.2434 115.4006 109.1953 109.1979 101.8409 112.723 111.6308 111.6589 112.0628 108.3105 109.4301 108.2428 111.2278 107.4065 111.6929 108.143 113.5173 112.4626 106.2653 104.6179 112.0587 111.1956 106.9982 110.7749 108.1833 107.3978 109.2867 111.1891 110.5029 108.63 108.1145 109.045 111.1963 109.3015 110.5093 108.5896 109.0297 108.1416 109.7921 110.6767 110.6586 108.5448 108.5647 108.5439 123.5504 123.6434 112.7863 127.0161 105.7071 127.2768 122.1253 111.9143 125.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 16 8 8 35 35 16 16 32 32 15 15 32 32 33 33 33 34 34 34 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 7 7 9 9 20 20 9 9 21 21 22 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 16 16 17 17 15 15 15 15 16 16 16 16 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 12 13 14 4 6 5 10 2 11 2 11 1 4 1 4 9 17 20 9 17 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 17 20 7 17 20 7 17 20 15 21 22 15 21 22 15 21 22 3 5 3 5 3 5 2 6 2 6 2 -61.6595 62.0047 -179.8109 -0.0468 179.9478 1.4237 -176.9398 1.6751 -176.7507 -179.1375 2.4367 -179.8582 0.1363 0.9308 -179.0747 75.1955 -160.5363 -44.9271 -146.0744 -21.8061 93.8031 -173.6451 66.4445 -54.7939 64.802 -55.1084 -176.3468 -61.8189 178.2707 57.0323 -66.6025 173.5232 54.6258 54.9489 -64.9253 176.1772 -178.4451 61.6806 -57.2169 179.8739 -60.3179 60.0523 63.4808 -176.7109 -56.3407 -63.718 56.0902 176.4604 57.1699 -64.6404 -178.5383 -62.1652 176.0245 62.1266 -178.9644 59.2253 -54.6726 -159.2116 76.204 -40.7898 -39.8368 -164.4212 78.5851 77.9343 -46.6501 -163.6439 -173.1258 8.586 -49.3197 132.392 65.5814 -112.7069 25.3712 -156.2047 150.1886 -31.3873 -92.3461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 AuxInfo=1/0/N:12,13,14,9,11,10,15,17,16,8,7,6,2,3,5,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,13.1,15.1,16.1/rA:35OO1OO1O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s8;s8;s8;s2s6s11;s1s4s6;s3s5s10;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202868 0.000000 6.796332 4.930208 0.000000 2.295731 2.886029 6.988710 0.000000 8.474258 6.412800 2.234014 8.698887 0.000000 2.221609 2.312170 4.903929 2.371413 6.528095 0.000000 7.293746 4.761744 3.464327 7.161056 2.906602 5.232004 0.000000 1.499403 5.382205 8.253168 2.851830 9.968251 3.657755 8.755196 0.000000 5.998172 2.794991 2.699090 5.456559 3.734954 3.781547 2.492825 7.427467 0.000000 7.178363 4.285714 2.418566 6.884165 2.459084 5.006763 1.490940 8.652825 1.538149 0.000000 4.619042 2.421363 2.911026 4.486688 4.244598 2.448618 2.973918 6.090861 1.531996 2.563050 0.000000 2.444910 5.614578 8.577458 2.984580 10.491428 4.236122 9.467925 1.520173 7.803979 9.141903 6.613602 0.000000 2.444915 5.615699 9.086932 2.984690 10.645064 4.234601 9.050966 1.520180 7.878108 9.110819 6.607260 2.540339 0.000000 2.312819 6.512879 8.634470 4.268025 10.270093 4.472407 9.285667 1.525629 8.197901 9.267776 6.750418 2.542627 2.542536 0.000000 3.613477 1.205365 4.201251 3.020994 5.731776 1.434075 4.257758 4.982243 2.501234 3.873845 1.512983 5.401343 5.401604 5.895448 0.000000 1.373632 2.903626 6.246422 1.204205 7.941105 1.421418 6.561510 2.492796 5.028119 6.346519 3.817460 2.994651 2.994208 3.638518 2.538927 0.000000 7.484076 5.232648 1.374283 7.562169 1.207481 5.460960 2.403226 8.976670 2.575711 1.529303 3.133491 9.441491 9.640107 9.391931 4.586086 6.858319 0.000000 6.220866 2.482590 3.795079 5.322193 4.602631 4.027470 2.803137 7.574149 1.112627 2.179769 2.176289 7.947327 7.831075 8.491472 2.622174 5.103321 3.520781 0.000000 6.233390 2.981243 2.557247 5.585660 3.991428 4.087416 3.447282 7.616568 1.111784 2.173433 2.170669 7.784124 8.195545 8.426288 2.846136 5.236426 2.817234 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10.405160 5.109843 10.788910 5.609134 10.622205 2.176210 9.310849 10.444110 7.919001 2.820586 2.822970 1.104524 7.004441 4.637491 10.467294 9.619165 9.423589 11.380284 7.586677 8.161947 2.621532 3.830168 3.162371 3.831332 2.623355 3.168129 0.000000 2.606938 6.787831 9.216158 4.739210 9.322754 4.603370 9.213772 2.186835 8.186583 9.162275 6.705160 3.507780 2.775132 1.103656 6.000141 3.951606 9.126612 8.569011 8.432596 10.167616 6.344230 6.790764 3.819473 4.355156 3.783644 3.787904 3.125449 2.552393 1.792606 0.000000 2.604293 6.772665 8.852647 4.735196 9.374374 4.598490 9.493619 2.186614 8.071206 9.162115 6.720569 2.776336 3.507705 1.103667 5.993862 3.947464 9.036286 8.523818 8.079465 10.079085 6.219930 7.082597 3.129458 3.787779 2.551833 4.355022 3.820025 3.783825 1.792839 1.791900 0.000000 2.256143 3.241279 5.286465 3.225907 5.649949 1.023258 5.318710 3.782197 3.988057 5.038174 2.540676 4.554415 4.546640 4.316310 2.100335 2.059328 5.169982 4.470167 4.260947 5.993211 2.248867 2.909268 5.601237 4.641709 4.443858 4.636172 5.594410 4.428524 5.406172 4.207941 4.209898 0.000000 7.828466 4.631190 4.497378 7.275318 3.721924 5.688779 1.020057 9.259622 2.900235 2.114910 3.521316 9.935193 9.432995 10.028156 4.511143 6.892573 3.337299 2.753593 3.868006 2.467130 4.289228 2.989360 11.000531 9.578408 9.953405 9.056478 10.528252 9.084048 11.082721 9.718374 10.057963 5.862764 0.000000 7.956222 5.530568 3.856718 7.912860 2.309999 5.946828 1.022931 9.442264 3.361881 2.113286 3.684647 10.242975 9.752322 9.962738 5.023528 7.275179 2.472553 3.754477 4.219996 2.745444 4.044973 3.044296 11.309193 10.064167 10.164234 9.564590 10.846019 9.307179 11.045904 9.544863 9.893169 5.818544 1.726866 0.000000 7.855842 6.379874 0.995413 8.341481 2.394064 6.143199 4.382894 9.323445 3.825512 3.289922 4.247967 9.732753 10.264846 9.563718 5.583666 7.482523 1.964865 4.859455 3.501018 3.545932 3.647194 4.661775 10.789883 9.747572 9.189628 10.283401 11.293293 10.122567 10.639138 9.427744 9.020943 5.728431 5.274745 4.377490 0.000000 0.9896579 0.1478542 0.1397082 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 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 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 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 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= 9591 NPrTT= 48616 LenC2= 7986 LenP2D= 25248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.13D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -875.892583352832 -876.050317185407 -0.157733832575 -876.168639183010 -0.118321997604 -875.320878787823 0.847760395187 -876.368982715049 -1.048103927225 -876.427423008403 -0.058440293355 -876.431055768166 -0.003632759763 -876.431513228305 -0.000457460139 -876.431559780835 -0.000046552530 -876.431564990603 -0.000005209768 -876.431514143053 0.000050847551 -876.431514188514 -0.000000045462 -876.431514303830 -0.000000115316 -876.431514371667 -0.000000067837 -876.431514380869 -0.000000009201 -876.431514381334 -0.000000000466 -876.431514381410 -0.000000000075 -876.431514381425 -0.000000000015 -876.431514381 18 8.732320226026e+02 -4.525321205070e+03 1.539049530521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54058129e-02 1.24019105e+00 1.37773545e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003873551 0.018566105 0.003610047 -0.001033836 -0.072891015 -0.013747094 -0.020532688 0.003921568 -0.021664551 -0.014798047 -0.062652415 -0.012506731 0.055379278 0.031804648 0.026749620 0.003517498 -0.002611171 -0.000704083 0.002847927 -0.002446138 -0.006940968 0.003822619 0.006001239 0.001208966 0.003201563 -0.004740259 -0.004716719 0.002360646 -0.001935110 0.002959661 0.005067282 0.009100543 0.003590699 -0.002011056 -0.009824786 -0.010426253 -0.002807107 -0.012826141 0.005967751 -0.005936249 0.005713470 0.000852159 -0.011900628 0.070875777 0.013005633 0.031047347 0.047103328 0.010654939 -0.033200320 -0.029365750 -0.015978411 0.000830150 0.004072284 0.000565482 0.000292120 0.000485689 0.004734770 -0.004558004 0.004221903 0.001505043 -0.003188318 -0.005611630 0.001642792 0.000065004 -0.003190004 -0.002753003 -0.006897511 0.002001088 0.001188006 -0.000525731 0.000206658 0.002030373 0.002105154 0.005878731 -0.002065249 -0.000489357 0.000900814 -0.001812038 -0.006796830 0.002418198 -0.000989614 0.001797669 0.004685043 0.004211920 -0.006748000 -0.000134313 -0.000313082 0.001283183 -0.001300514 0.004680123 0.001727602 0.000435136 -0.004735640 -0.000661720 -0.005274282 -0.001160339 -0.006908209 -0.009513759 0.004868343 0.006821733 0.008508384 0.002922946 0.002953288 -0.002583319 0.003564504 0.072891015 0.016425703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.451927015687 -876.451999329975 -0.000072314288 -876.451999212295 0.000000117680 -876.451999703758 -0.000000491463 -876.451999745223 -0.000000041465 -876.451999775002 -0.000000029779 -876.451999775865 -0.000000000863 -876.451999775915 -0.000000000050 -876.451999775913 0.000000000002 -876.451999776 9 8.724072346621e+02 -4.490628365268e+03 1.522204385862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 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 -18.826336 -18.799324 -18.783283 -18.754373 -18.746550 -14.048874 -13.983838 -10.055027 -10.050683 -10.016209 -9.978184 -9.962421 -9.910402 -9.904694 -9.893203 -9.887177 -9.887163 -1.033150 -1.009462 -0.958448 -0.952866 -0.931159 -0.856740 -0.821681 -0.740348 -0.720352 -0.671318 -0.630214 -0.627519 -0.621987 -0.577986 -0.542141 -0.524026 -0.517135 -0.477199 -0.460177 -0.450202 -0.441014 -0.427984 -0.421587 -0.411131 -0.407633 -0.404235 -0.394021 -0.390347 -0.387811 -0.369074 -0.363201 -0.354176 -0.349051 -0.348162 -0.336891 -0.331508 -0.325108 -0.317061 -0.310802 -0.310554 -0.301498 -0.298074 -0.291482 -0.253427 -0.248981 -0.246058 -0.233697 -0.204199 -0.190806 -0.065545 -0.058740 0.008198 0.022453 0.042749 0.054244 0.064701 0.081438 0.103770 0.106198 0.109575 0.118090 0.119126 0.120200 0.125826 0.132864 0.148983 0.156819 0.157542 0.158838 0.165503 0.168913 0.170810 0.172259 0.176057 0.180683 0.190794 0.199749 0.200018 0.208487 0.220316 0.228402 0.238117 0.241657 0.253833 0.260438 0.262955 0.275008 0.275923 0.282479 0.297856 0.303445 0.317159 0.318593 0.333732 0.339339 0.350489 0.362815 0.368471 0.369364 0.372195 0.377606 0.379777 0.398030 0.409229 0.415830 0.427883 0.442555 0.454690 0.462465 0.472576 0.475153 0.499591 0.505439 0.513965 0.530197 0.536760 0.554919 0.576263 0.593965 0.596806 0.612009 0.627964 0.638386 0.659120 0.721915 0.741513 0.753368 0.762000 0.768949 0.790587 0.800599 0.814812 0.822216 0.834397 0.841910 0.853044 0.872264 0.886359 0.906594 0.929267 0.941531 0.944753 0.964302 0.975162 0.979547 0.992519 1.015006 1.023042 1.032081 1.057728 1.064184 1.074625 1.123166 1.131912 1.134972 1.147136 1.166667 1.169103 1.193525 1.229415 1.240756 1.247510 1.295875 1.302897 1.375931 1.397489 1.450604 1.598615 1.668307 1.672210 1.689939 1.776139 22.351586 22.379997 22.449302 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13240 0.85930 0.94567 0.91103 1.01737 1.12613 1.27042 0.25524 0.33430 0.49170 1.13254 0.85914 0.97999 0.85214 1.33121 1.04343 0.99699 0.43763 0.19950 0.35915 1.13237 0.85937 0.95430 0.88843 1.25784 1.10592 1.08204 0.50282 0.31930 0.30997 1.13254 0.85913 0.97833 0.85036 1.27014 1.06662 1.04291 0.39294 0.24292 0.38394 1.13254 0.85915 0.97721 0.85255 1.02082 1.16481 1.18858 0.36403 0.31694 0.36454 1.15918 0.83107 0.82936 0.73148 0.96015 0.99734 1.15927 0.11872 0.17262 0.48517 1.15919 0.83133 0.81852 0.78056 1.21972 0.97634 0.91178 0.56729 0.19888 0.18721 1.17463 0.81394 0.75739 0.44261 0.62941 0.91365 0.91050 0.02454 -0.00962 0.00703 1.17429 0.81420 0.72562 0.62884 0.82251 0.92012 0.91819 0.00539 0.17438 0.18526 1.17435 0.81413 0.73110 0.59966 0.91716 0.86359 0.81611 0.13107 0.11460 0.00324 1.17422 0.81416 0.72151 0.67691 0.85934 0.89213 0.94154 0.08056 0.16530 0.23143 1.17422 0.81431 0.72469 0.70117 0.91723 0.93895 0.86472 0.20515 0.23174 0.13616 1.17422 0.81431 0.72473 0.70109 0.91437 0.92982 0.87682 0.20168 0.21834 0.15286 1.17424 0.81425 0.72686 0.69744 0.92151 0.86020 0.93253 0.20928 0.12966 0.23563 1.17460 0.81407 0.79344 0.25655 0.87959 0.86082 0.71699 0.07939 0.03355 0.15446 1.17453 0.81429 0.80360 0.13092 0.84221 0.84122 0.77760 0.05099 0.08205 0.14261 1.17470 0.81389 0.81230 0.24369 0.71949 0.91522 0.78070 0.18024 0.11459 0.08750 0.50816 0.23649 0.51106 0.25445 0.50888 0.23715 0.51248 0.26409 0.49628 0.21706 0.50858 0.27952 0.50649 0.22205 0.50918 0.27092 0.50657 0.22265 0.50860 0.27948 0.50916 0.27033 0.50865 0.28415 0.50953 0.26293 0.50955 0.26349 0.48889 0.17563 0.49979 0.21448 0.49034 0.19358 0.47205 0.14451 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.343568 -0.191723 -0.412336 -0.219836 -0.241174 -0.444367 -0.650826 0.335926 -0.368810 -0.165025 -0.557090 -0.708339 -0.708236 -0.701608 0.236536 0.339989 0.157670 0.255354 0.234490 0.253976 0.223430 0.286660 0.211899 0.271458 0.219901 0.270780 0.211920 0.220510 0.207201 0.227544 0.226961 0.335486 0.285733 0.316079 0.383437 0.00000 2.16289650e-01 1.57311861e+00 -1.81436195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5498 3.9985 -0.4612 4.0623 -78.6724 -111.1605 -99.1800 -12.5571 -3.6898 -7.7744 17.6652 -14.8228 -2.8424 -12.5571 -3.6898 -7.7744 -23.9229 42.6933 -18.9279 30.1224 -13.6426 -22.8488 15.6660 4.3349 -19.9582 -33.8517 -7652.6405 -1002.3003 -500.0974 -270.3350 -160.1647 -44.8255 -31.9876 -52.4031 7.4379 -1540.9269 -1413.9231 -217.8403 -163.2531 -94.3933 -6.0032 0 -876.4519998 8.272E-9 3.248E-5 13.1336733,-11.0204251,-2.1132482,-9.3358908,-2.7433035,-5.7800857 C01 [X(C10H18N2O5)] 0.2162896 1.5731186 -0.1814362 @ -0.000047313 -0.000001599 0.000002869 -0.000006825 -0.000016396 0.000001428 -0.000007165 -0.000003122 -0.000065265 -0.000003706 0.000016347 -0.000004080 -0.000038183 -0.000082973 -0.000086926 0.000031375 0.000007319 -0.000013660 0.000007612 0.000063823 -0.000021484 0.000050752 0.000014580 0.000002382 -0.000068751 -0.000016436 -0.000042231 0.000104997 -0.000053888 -0.000015379 -0.000021767 0.000039129 -0.000004891 -0.000006559 -0.000005436 -0.000004501 -0.000005396 -0.000003241 -0.000001549 -0.000004310 0.000019519 -0.000000814 -0.000004891 0.000001304 0.000014594 -0.000018681 -0.000030545 0.000003887 0.000063572 0.000117382 0.000178144 0.000000963 -0.000002887 0.000006958 0.000002925 0.000000358 0.000018639 -0.000021011 0.000028798 0.000010921 0.000001289 -0.000017658 -0.000000903 0.000011217 -0.000005979 -0.000003552 0.000003613 -0.000004297 0.000004630 0.000003708 -0.000001709 -0.000000179 0.000000185 -0.000001608 -0.000001114 -0.000001663 -0.000002544 0.000003615 0.000003786 -0.000000299 0.000001303 0.000003523 0.000000524 -0.000000344 -0.000001221 -0.000001295 -0.000004041 -0.000004613 0.000000482 -0.000007910 -0.000001066 -0.000002634 0.000003975 -0.000005662 0.000000186 -0.000001056 -0.000003430 -0.000008273 0.000010221 -0.000002669 -0.000031322 0.000015640 -0.000014635 -0.000015608 0.000000675 228.11739999999986 AuxInfo=1/0/N:12,13,14,9,11,10,15,17,16,8,7,6,2,3,5,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,13.1,15.1,16.1/rA:35OO1OO1O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s8;s8;s8;s2s6s11;s1s4s6;s3s5s10;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000294902 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:12,13,14,9,11,10,15,17,16,8,7,6,2,3,5,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,13.1,15.1,16.1/rA:35OO1OO1O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s8;s8;s8;s2s6s11;s1s4s6;s3s5s10;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29229.inp" -scrdir="/scratch/" chk=000294902-Freq.chk nprocshared=4 mem=3GB #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 000294902 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000051 0.073346 0.029201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.071657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.5647187927 206 480 206 66 66 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 0 228.11739999999986 AuxInfo=1/0/N:12,13,14,9,11,10,15,17,16,8,7,6,2,3,5,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,13.1,15.1,16.1/rA:35OO1OO1O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s8;s8;s8;s2s6s11;s1s4s6;s3s5s10;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300143 0.000000 7.440000 5.528691 0.000000 2.371872 2.942198 7.680795 0.000000 7.897866 6.206330 2.319999 8.328716 0.000000 2.245507 2.355374 5.561192 2.382994 6.060438 0.000000 7.414866 4.614300 3.671082 7.144450 2.749990 5.300307 0.000000 1.527860 5.502011 8.928884 2.936554 9.414379 3.702392 8.894702 0.000000 5.990388 2.880822 2.883577 5.516820 3.637432 3.770311 2.500829 7.455816 0.000000 7.193505 4.306940 2.425574 6.927602 2.478929 5.018555 1.463729 8.699397 1.557618 0.000000 4.632610 2.459876 3.508533 4.520399 3.868179 2.456996 2.990470 6.133575 1.538163 2.567490 0.000000 2.501978 5.753646 9.308596 3.083199 10.130395 4.305064 9.601539 1.541644 7.840588 9.218665 6.704731 0.000000 2.501898 5.774305 9.795519 3.088436 10.056249 4.307335 9.197003 1.541498 8.004626 9.213221 6.677046 2.566868 0.000000 2.379958 6.674639 9.319897 4.381881 9.688555 4.577326 9.543731 1.538011 8.245503 9.353819 6.840708 2.547589 2.547892 0.000000 3.631621 1.254678 4.834976 3.036252 5.399463 1.417123 4.234099 5.026566 2.546144 3.900578 1.531978 5.478130 5.482687 5.986823 0.000000 1.403905 2.975347 6.912218 1.245058 7.469875 1.413200 6.603008 2.540126 5.043610 6.366856 3.829038 3.067560 3.070592 3.726221 2.540359 0.000000 7.415004 5.307204 1.398153 7.601466 1.251583 5.430894 2.422669 8.940587 2.564912 1.527785 3.113695 9.505607 9.622775 9.364036 4.609784 6.837495 0.000000 6.248712 2.461225 3.888440 5.356157 4.529273 4.016618 2.757006 7.637109 1.105512 2.174925 2.157021 7.963183 8.027014 8.591055 2.622680 5.122355 3.499267 0.000000 6.172571 3.252237 2.560704 5.723232 4.010200 4.059122 3.441715 7.602433 1.103907 2.188327 2.194121 7.802625 8.315401 8.373706 2.963139 5.264002 2.804638 1.780709 0.000000 8.095688 4.869003 2.670213 7.642322 3.085221 5.889212 2.167689 9.582108 2.156856 1.118140 3.498433 9.986814 10.108935 10.298203 4.676464 7.189172 2.108698 2.473927 2.439739 0.000000 4.473156 3.302399 3.099309 4.866151 3.594329 2.566872 3.561528 5.995947 2.196662 2.967990 1.107799 6.580610 6.743000 6.488652 2.185887 3.963650 2.949735 3.078726 2.476808 3.917587 0.000000 4.959306 2.987192 3.986944 4.932426 3.671179 2.920358 2.466176 6.439194 2.145317 2.623821 1.111945 7.213263 6.793710 7.088331 2.155584 4.232450 3.209594 2.583069 3.067625 3.670719 1.788931 0.000000 3.459326 6.797127 10.390101 4.020192 11.197126 5.382264 10.678463 2.173560 8.943480 10.319954 7.798414 1.105418 2.847473 2.800526 6.563092 4.111496 10.595784 9.047836 8.902435 11.091058 7.665170 8.275952 0.000000 2.813455 5.174145 9.225607 2.447795 10.120473 4.155877 9.341350 2.194665 7.503785 8.952620 6.493169 1.101205 2.798662 3.509415 5.128916 2.846354 9.401366 7.487642 7.466863 9.650059 6.531568 7.036863 1.792302 0.000000 2.709269 5.854543 8.829658 3.557250 9.819951 4.316411 9.540135 2.188486 7.644646 9.012080 6.570389 1.104529 3.521128 2.780632 5.473675 3.322359 9.171739 7.877836 7.473418 9.748328 6.304799 7.196576 1.789181 1.796226 0.000000 2.814827 5.199120 9.721028 2.455675 10.048377 4.160341 8.925601 2.194652 7.677991 8.949346 6.466756 2.797558 1.101240 3.509741 5.135947 2.851409 9.522714 7.557927 8.005533 9.779231 6.698120 6.606589 3.181068 2.577746 3.801568 0.000000 3.459193 6.816018 10.847814 4.025354 11.126611 5.384280 10.299397 2.173561 9.094286 10.314857 7.773546 2.848640 1.105334 2.799982 6.567346 4.114270 10.705544 9.106962 9.375383 11.206214 7.811139 7.895937 2.684039 3.184532 3.858891 1.791806 0.000000 2.707945 5.886155 9.680224 3.562512 9.687866 4.318005 8.835621 2.188393 7.925319 9.000198 6.520012 3.521074 1.104468 2.782556 5.478848 3.324890 9.374637 7.984267 8.356694 9.957083 6.587466 6.464474 3.858621 3.801505 4.354816 1.796034 1.789371 0.000000 3.373022 7.611856 10.405160 5.109844 10.788909 5.609134 10.622204 2.176210 9.310848 10.444110 7.919001 2.820587 2.822970 1.104524 7.004441 4.637491 10.467294 9.619165 9.423589 11.380284 7.586677 8.161946 2.621533 3.830169 3.162371 3.831332 2.623355 3.168129 0.000000 2.606939 6.787831 9.216158 4.739211 9.322754 4.603370 9.213772 2.186835 8.186584 9.162275 6.705161 3.507781 2.775132 1.103656 6.000141 3.951607 9.126613 8.569012 8.432597 10.167616 6.344230 6.790764 3.819473 4.355157 3.783644 3.787904 3.125449 2.552393 1.792605 0.000000 2.604294 6.772665 8.852647 4.735196 9.374373 4.598491 9.493619 2.186614 8.071206 9.162115 6.720570 2.776337 3.507705 1.103667 5.993862 3.947464 9.036286 8.523818 8.079465 10.079084 6.219930 7.082597 3.129459 3.787780 2.551834 4.355022 3.820025 3.783825 1.792839 1.791900 0.000000 2.256144 3.241279 5.286465 3.225907 5.649949 1.023258 5.318710 3.782197 3.988057 5.038174 2.540676 4.554415 4.546640 4.316310 2.100335 2.059328 5.169982 4.470167 4.260947 5.993210 2.248866 2.909268 5.601237 4.641709 4.443858 4.636172 5.594411 4.428524 5.406172 4.207942 4.209898 0.000000 7.828466 4.631190 4.497378 7.275317 3.721924 5.688778 1.020057 9.259622 2.900235 2.114909 3.521315 9.935193 9.432995 10.028156 4.511143 6.892573 3.337299 2.753592 3.868005 2.467130 4.289228 2.989360 11.000531 9.578407 9.953405 9.056478 10.528251 9.084047 11.082720 9.718374 10.057962 5.862764 0.000000 7.956223 5.530569 3.856718 7.912860 2.310000 5.946828 1.022932 9.442264 3.361881 2.113286 3.684647 10.242975 9.752322 9.962738 5.023528 7.275180 2.472554 3.754477 4.219996 2.745445 4.044974 3.044297 11.309194 10.064167 10.164235 9.564590 10.846020 9.307180 11.045904 9.544863 9.893169 5.818545 1.726866 0.000000 7.855843 6.379875 0.995413 8.341481 2.394064 6.143199 4.382895 9.323445 3.825512 3.289923 4.247967 9.732754 10.264846 9.563718 5.583666 7.482524 1.964865 4.859455 3.501017 3.545932 3.647195 4.661776 10.789884 9.747573 9.189629 10.283401 11.293294 10.122568 10.639138 9.427745 9.020943 5.728432 5.274746 4.377491 0.000000 C10H18N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:12,13,14,9,11,10,15,17,16,8,7,6,2,3,5,4,1/E:(1,2,3)/CRV:7.3,8.3,9.3,13.1,15.1,16.1/rA:35OO1OO1O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s8;s8;s8;s2s6s11;s1s4s6;s3s5s10;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9896578 0.1478542 0.1397082 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= 48616 LenC2= 7986 LenP2D= 25248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.13D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -875.898308856188 -876.037139309578 -0.138830453389 -876.136101378110 -0.098962068532 -875.261070837690 0.875030540420 -876.400435792653 -1.139364954963 -876.442580681137 -0.042144888484 -876.450704381302 -0.008123700165 -876.451933917371 -0.001229536068 -876.452001870737 -0.000067953366 -876.452012713140 -0.000010842404 -876.451976315133 0.000036398008 -876.451975770295 0.000000544837 -876.451976595589 -0.000000825294 -876.451976597772 -0.000000002183 -876.451976632395 -0.000000034624 -876.451976633511 -0.000000001116 -876.451976633705 -0.000000000194 -876.451976633719 -0.000000000015 -876.451976634 18 8.724073053703e+02 -4.490628358593e+03 1.522204357796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748303. 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= 21321 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= 9.24D-15 1.00D-09 XBig12= 1.80D+02 6.24D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.24D-15 1.00D-09 XBig12= 9.76D+01 2.67D+00. 105 vectors produced by pass 2 Test12= 9.24D-15 1.00D-09 XBig12= 1.50D-01 4.59D-02. 105 vectors produced by pass 3 Test12= 9.24D-15 1.00D-09 XBig12= 9.89D-05 9.77D-04. 61 vectors produced by pass 4 Test12= 9.24D-15 1.00D-09 XBig12= 1.11D-08 1.06D-05. 6 vectors produced by pass 5 Test12= 9.24D-15 1.00D-09 XBig12= 5.40D-13 5.58D-08. 2 vectors produced by pass 6 Test12= 9.24D-15 1.00D-09 XBig12= 2.65D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.761 -3.366 136.021 3.631 3.389 114.814 232.815 3.008 262.581 12.820 25.604 199.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.200S 2018-04-17T02:01:04.000+02:00 -18.82634 -18.79932 -18.78328 -18.75437 -18.74655 -14.04887 -13.98384 -10.05503 -10.05068 -10.01621 -9.97818 -9.96241 -9.91040 -9.90469 -9.89321 -9.88718 -9.88716 -1.03315 -1.00946 -0.95845 -0.95287 -0.93116 -0.85674 -0.82168 -0.74035 -0.72035 -0.67131 -0.63022 -0.62752 -0.62199 -0.57799 -0.54214 -0.52403 -0.51714 -0.47720 -0.46018 -0.45020 -0.44101 -0.42798 -0.42159 -0.41113 -0.40763 -0.40423 -0.39402 -0.39035 -0.38781 -0.36908 -0.36320 -0.35418 -0.34905 -0.34816 -0.33689 -0.33151 -0.32511 -0.31706 -0.31080 -0.31055 -0.30149 -0.29808 -0.29148 -0.25343 -0.24898 -0.24606 -0.23370 -0.20420 -0.19080 -0.06555 -0.05874 0.00820 0.02245 0.04275 0.05424 0.06471 0.08144 0.10377 0.10621 0.10958 0.11809 0.11913 0.12021 0.12583 0.13287 0.14898 0.15681 0.15754 0.15883 0.16551 0.16890 0.17080 0.17227 0.17606 0.18068 0.19079 0.19975 0.20001 0.20848 0.22032 0.22839 0.23812 0.24165 0.25383 0.26043 0.26295 0.27500 0.27592 0.28248 0.29784 0.30345 0.31716 0.31861 0.33374 0.33933 0.35051 0.36283 0.36847 0.36937 0.37220 0.37760 0.37978 0.39805 0.40923 0.41583 0.42791 0.44257 0.45469 0.46246 0.47258 0.47516 0.49963 0.50548 0.51398 0.53023 0.53677 0.55491 0.57625 0.59397 0.59680 0.61199 0.62796 0.63838 0.65911 0.72193 0.74151 0.75335 0.76198 0.76897 0.79058 0.80060 0.81481 0.82222 0.83439 0.84191 0.85304 0.87226 0.88635 0.90659 0.92927 0.94153 0.94475 0.96430 0.97517 0.97954 0.99252 1.01501 1.02304 1.03209 1.05773 1.06418 1.07463 1.12317 1.13191 1.13496 1.14714 1.16666 1.16910 1.19353 1.22943 1.24077 1.24751 1.29588 1.30290 1.37593 1.39748 1.45060 1.59862 1.66830 1.67219 1.68993 1.77615 22.35158 22.37999 22.44930 22.48573 22.56246 22.62237 22.62307 22.62691 22.63991 22.66476 31.46744 31.47241 41.44445 41.51483 41.53273 41.54265 41.55284 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.343663 -0.191718 -0.412385 -0.219825 -0.241186 -0.444326 -0.650835 0.336472 -0.368657 -0.165015 -0.557266 -0.708413 -0.708481 -0.701780 0.236513 0.339908 0.157741 0.255320 0.234446 0.253953 0.223450 0.286705 0.211892 0.271436 0.219884 0.270816 0.211940 0.220527 0.207244 0.227574 0.226979 0.335475 0.285737 0.316091 0.383449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C C C C C -0.343663 -0.191718 -0.028936 -0.219825 -0.241186 -0.108851 -0.049007 0.336472 0.121109 0.088938 -0.047111 -0.005201 -0.005198 -0.039983 0.236513 0.339908 0.157741 0.00000 2.36186322e-01 1.58085447e+00 9.31310974e-03 1.80760718e+02 -3.36601698e+00 1.36021132e+02 3.63051519e+00 3.38882926e+00 1.14813526e+02 -14.5605 -3.5783 -0.0010 -0.0009 -0.0008 3.0137 14.3455 23.2965 37.2400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5164 22.9800 37.1861 46.3025 55.5110 72.7852 84.6805 109.9190 143.2589 154.7346 177.7519 181.8789 229.2632 236.4073 246.8300 248.9776 252.0413 283.5031 305.4860 331.4946 342.0789 362.7572 411.7008 434.6984 439.5716 452.5599 487.0245 531.2415 561.7317 568.7897 626.6112 638.8570 682.1656 702.4803 711.2607 727.6081 766.4278 786.1424 805.9984 839.2944 914.6750 916.1772 928.2404 946.0273 952.8225 968.5444 1007.6996 1028.5125 1031.7628 1050.5227 1073.3804 1116.1329 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