Gaussian 09 GINC-KIMIK2020 CBGUSER 000228160 EM64L-G09RevD.01 6-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 228.1239999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,5,6,9,7,8,4,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:7.3,8.3,11.2,15.1,16.1,17.1/rA:35O1O1O1NNNNNN2CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s4;s4;s4;s1s5s10;s2s6s11;s7;s7;s8;s8;s10;s10;s11;s11;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24292.inp" -scrdir="/scratch/" chk=000228160.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 000228160 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 13 9 9 10 11 7 12 22 8 13 23 14 15 16 17 12 18 19 13 20 21 24 25 26 27 28 29 30 31 32 33 34 35 1.2766 1.2611 1.2907 1.3778 1.4844 1.4814 1.4242 1.3685 1.04 1.4287 1.3767 1.041 1.4766 1.4864 1.4815 1.4822 1.5488 1.1064 1.1005 1.5677 1.1068 1.1014 1.1025 1.1174 1.1022 1.1019 1.1142 1.1029 1.1021 1.1039 1.1158 1.104 1.1022 1.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 7 7 12 8 8 13 5 5 14 6 6 16 3 4 4 4 12 12 18 4 4 4 13 13 20 1 1 5 2 2 6 7 7 7 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 11 12 22 22 13 23 23 14 15 15 16 17 17 4 12 18 19 18 19 19 13 20 21 20 21 21 5 10 10 6 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.9119 115.1106 125.2567 121.9046 120.3396 116.1747 120.2854 116.6437 123.0522 110.2347 112.3518 115.0243 110.7881 111.122 114.2015 111.7976 113.3366 107.4528 108.2727 110.1993 107.5189 110.0346 121.6125 108.4977 106.0869 107.3453 104.3612 108.2977 125.5975 121.0949 113.2527 125.6589 117.0816 117.1726 108.249 113.5032 109.4621 108.21 108.3448 108.9449 108.7323 113.1709 108.1036 109.4839 108.1769 109.0495 109.0862 108.3467 113.3621 108.2942 109.02 108.6135 108.3884 109.0125 113.2568 108.2698 108.6001 109.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 9 9 9 11 11 11 9 9 9 10 10 10 12 12 22 22 7 7 22 22 13 13 23 23 8 8 23 23 5 5 5 15 15 15 5 5 5 14 14 14 6 6 6 17 17 17 6 6 6 16 16 16 4 4 18 18 19 19 4 4 20 20 21 21 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 3 3 12 18 19 12 18 19 13 20 21 13 20 21 14 15 14 15 1 10 1 10 16 17 16 17 2 11 2 11 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 1 5 1 5 1 5 2 6 2 6 2 6 5.0824 175.8689 -82.2203 39.774 158.5901 108.0067 -129.999 -11.1829 105.8928 -129.0031 -12.8335 -83.9905 41.1137 157.2833 -153.8801 76.4012 41.0074 -88.7112 -2.4327 -179.7481 163.263 -14.0525 -121.3797 110.5426 60.1478 -67.9299 2.0315 178.5302 -179.5974 -3.0987 175.1746 -64.6789 57.2698 -56.5551 63.5915 -174.4599 -57.9942 63.8923 -175.2148 174.8017 -63.3117 57.5811 58.1234 175.8135 -63.5525 -175.4912 -57.8011 62.8329 -175.5076 -57.8641 63.9137 58.2812 175.9246 -62.2975 -90.336 87.115 149.2148 -33.3343 29.2855 -153.2636 -146.3931 36.8017 87.9777 -88.8275 -26.8246 156.3701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 210 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= 8677 LenP2D= 27817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00289 0.00440 0.00538 0.00550 0.00604 0.00616 0.00678 0.00938 0.01136 0.01316 0.01647 0.02038 0.02295 0.02400 0.02428 0.02534 0.03407 0.04199 0.04652 0.05764 0.06224 0.06655 0.06952 0.06980 0.06991 0.07028 0.07574 0.07589 0.07619 0.07671 0.08317 0.09699 0.11306 0.13709 0.14433 0.15193 0.15816 0.15833 0.15950 0.15976 0.16000 0.16000 0.16003 0.16008 0.16019 0.16035 0.16194 0.16251 0.16764 0.18005 0.18438 0.18831 0.19111 0.22130 0.23309 0.23552 0.24271 0.24699 0.25472 0.25599 0.26913 0.27512 0.29407 0.31832 0.31846 0.32013 0.32160 0.32346 0.32964 0.33130 0.33225 0.33253 0.33344 0.33370 0.33405 0.33437 0.33446 0.33490 0.33497 0.33604 0.33882 0.34117 0.34407 0.34723 0.34994 0.40105 0.41122 0.41766 0.42802 0.43735 0.48230 0.49390 0.54096 0.61829 0.69722 0.74419 0.75920 1.06691 RFO step: Lambda=-8.14584805D-08. 1 2 3 0.00185299 0.00000195 0.00000000 0.00000092 0.00000040 0.00000040 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 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 2.41176 2.39451 2.45341 2.61798 2.80110 2.78939 2.69238 2.58705 1.96240 2.70662 2.59678 1.96905 2.78977 2.80889 2.80403 2.79174 2.92790 2.09005 2.08002 2.94289 2.09237 2.08317 2.08354 2.11156 2.08299 2.08210 2.10542 2.08409 2.08233 2.08556 2.10777 2.08480 2.08472 2.10839 2.09569 2.01351 2.16073 2.12740 2.09828 2.02582 2.08758 2.03933 2.15095 1.92359 1.96137 2.00785 1.95344 1.92675 2.00527 1.98751 1.96786 1.88204 1.88829 1.93116 1.87411 1.91998 2.10860 1.90112 1.85773 1.87664 1.82873 1.87922 2.18802 2.10423 1.99001 2.18302 2.04161 2.05670 1.88917 1.98108 1.91054 1.88844 1.89078 1.90178 1.89627 1.97503 1.88629 1.91181 1.88852 1.90397 1.89308 1.88918 1.97753 1.88736 1.91370 1.90089 1.88531 1.90580 1.98579 1.88988 1.89712 1.89782 0.07795 3.05184 -1.42277 0.71439 2.79043 1.90134 -2.24469 -0.16865 1.90083 -2.19878 -0.17710 -1.41548 0.76809 2.78978 -2.71427 1.30444 0.70565 -1.55883 -0.04779 3.13992 2.82633 -0.26914 -1.39805 2.62797 1.63644 -0.62073 0.07416 -3.13489 -2.95315 0.12099 3.05260 -1.13390 0.99505 -0.99129 1.10539 -3.04885 -1.01710 1.11027 -3.06250 3.04581 -1.11000 1.00041 1.00640 3.05028 -1.12276 -3.06136 -1.01748 1.09267 -3.07639 -1.02473 1.09884 0.97782 3.02948 -1.13013 -1.52482 1.57310 2.64902 -0.53625 0.55343 -2.63184 -2.76009 0.44344 1.32819 -1.75146 -0.66783 2.53570 0.00001 0.00000 -0.00008 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00005 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00006 0.00003 -0.00009 -0.00004 -0.00004 -0.00003 0.00004 -0.00002 0.00002 -0.00002 -0.00005 -0.00010 0.00001 -0.00003 -0.00003 0.00000 0.00004 0.00004 -0.00003 -0.00002 -0.00005 0.00008 0.00000 -0.00003 0.00004 -0.00004 -0.00001 -0.00005 0.00008 0.00010 -0.00004 -0.00005 0.00000 0.00000 0.00001 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0.00000 -0.00002 -0.00005 -0.00005 -0.00006 0.00006 0.00012 -0.00011 -0.00006 -0.00001 -0.00016 0.00017 -0.00013 0.00005 -0.00007 -0.00007 -0.00021 -0.00012 0.00004 -0.00002 0.00002 0.00005 0.00001 -0.00003 -0.00002 0.00020 0.00011 -0.00023 -0.00013 0.00011 -0.00009 -0.00001 -0.00012 0.00011 0.00006 -0.00017 0.00011 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00004 0.00005 0.00001 0.00008 -0.00007 0.00004 -0.00001 -0.00003 -0.00001 -0.00009 -0.00003 -0.00002 0.00007 0.00000 0.00007 -0.00013 -0.00042 0.00043 0.00044 0.00045 0.00076 0.00077 0.00079 0.00144 0.00153 0.00136 0.00112 0.00121 0.00104 -0.00115 -0.00098 -0.00093 -0.00077 -0.00018 0.00041 -0.00039 0.00020 0.00021 0.00060 0.00014 0.00053 0.00000 -0.00006 0.00010 0.00003 -0.00002 -0.00005 -0.00003 -0.00013 -0.00016 -0.00014 -0.00004 -0.00003 -0.00007 0.00017 0.00017 0.00013 0.00017 0.00017 0.00013 -0.00028 -0.00029 -0.00032 0.00010 0.00011 0.00017 0.00047 0.00049 0.00055 0.00129 0.00073 0.00127 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-0.00087 0.00012 0.00039 -0.00052 -0.00024 -0.00033 0.00017 -0.00061 -0.00010 0.00006 0.00019 0.00037 0.00051 -0.00004 -0.00007 -0.00004 -0.00015 -0.00019 -0.00016 -0.00004 0.00000 -0.00008 0.00020 0.00024 0.00015 0.00012 0.00009 0.00008 -0.00051 -0.00054 -0.00056 0.00000 -0.00001 0.00004 0.00053 0.00052 0.00058 0.00130 0.00104 0.00127 0.00102 0.00133 0.00107 -0.00209 -0.00223 -0.00232 -0.00246 -0.00218 -0.00231 2.41187 2.39449 2.45338 2.61807 2.80108 2.78942 2.69247 2.58695 1.96237 2.70682 2.59678 1.96911 2.78975 2.80898 2.80402 2.79195 2.92782 2.09003 2.08004 2.94283 2.09238 2.08317 2.08353 2.11157 2.08299 2.08207 2.10543 2.08408 2.08234 2.08558 2.10780 2.08479 2.08468 2.10835 2.09559 2.01341 2.16084 2.12756 2.09807 2.02573 2.08753 2.03914 2.15116 1.92343 1.96144 2.00775 1.95332 1.92645 2.00516 1.98752 1.96781 1.88207 1.88837 1.93120 1.87405 1.91994 2.10875 1.90131 1.85749 1.87649 1.82888 1.87909 2.18800 2.10406 1.99020 2.18318 2.04140 2.05676 1.88917 1.98105 1.91059 1.88842 1.89076 1.90179 1.89627 1.97495 1.88623 1.91188 1.88859 1.90397 1.89312 1.88920 1.97764 1.88731 1.91365 1.90082 1.88525 1.90571 1.98568 1.88994 1.89718 1.89796 0.07776 3.05120 -1.42213 0.71506 2.79112 1.90249 -2.24350 -0.16745 1.90251 -2.19702 -0.17551 -1.41429 0.76937 2.79087 -2.71598 1.30292 0.70458 -1.55970 -0.04768 3.14031 2.82581 -0.26939 -1.39838 2.62814 1.63584 -0.62083 0.07422 -3.13470 -2.95277 0.12150 3.05257 -1.13397 0.99500 -0.99144 1.10520 -3.04901 -1.01714 1.11027 -3.06258 3.04601 -1.10977 1.00056 1.00653 3.05037 -1.12268 -3.06186 -1.01802 1.09211 -3.07639 -1.02474 1.09888 0.97835 3.03000 -1.12956 -1.52352 1.57414 2.65030 -0.53523 0.55476 -2.63077 -2.76218 0.44121 1.32587 -1.75392 -0.67000 2.53339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.006447 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 13 9 9 10 11 7 12 22 8 13 23 14 15 16 17 12 18 19 13 20 21 24 25 26 27 28 29 30 31 32 33 34 35 1.2763 1.2671 1.2983 1.3854 1.4823 1.4761 1.4247 1.369 1.0385 1.4323 1.3742 1.042 1.4763 1.4864 1.4838 1.4773 1.5494 1.106 1.1007 1.5573 1.1072 1.1024 1.1026 1.1174 1.1023 1.1018 1.1141 1.1029 1.1019 1.1036 1.1154 1.1032 1.1032 1.1157 -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 = 0.0001|-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 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 9 9 10 7 7 12 8 8 13 5 5 14 6 6 16 3 4 4 4 12 12 18 4 4 4 13 13 20 1 1 5 2 2 6 7 7 7 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 11 12 22 22 13 23 23 14 15 15 16 17 17 4 12 18 19 18 19 19 13 20 21 20 21 21 5 10 10 6 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.0744 115.3654 123.8005 121.8912 120.2227 116.0709 119.6097 116.8451 123.2401 110.2133 112.378 115.0413 111.9239 110.3948 114.8937 113.876 112.7503 107.8332 108.1908 110.6472 107.3787 110.0067 120.8137 108.9264 106.44 107.5237 104.7786 107.6716 125.3645 120.5638 114.019 125.078 116.9758 117.8403 108.2414 113.5076 109.4661 108.1997 108.3337 108.9642 108.6484 113.1607 108.0764 109.5386 108.2043 109.0892 108.4652 108.2421 113.3043 108.1379 109.647 108.9133 108.0204 109.1941 113.7776 108.2819 108.6971 108.7368 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 11 9 9 9 11 11 11 9 9 9 10 10 10 12 12 22 22 7 7 22 22 13 13 23 23 8 8 23 23 5 5 5 15 15 15 5 5 5 14 14 14 6 6 6 17 17 17 6 6 6 16 16 16 4 4 18 18 19 19 4 4 20 20 21 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 3 3 12 18 19 12 18 19 13 20 21 13 20 21 14 15 14 15 1 10 1 10 16 17 16 17 2 11 2 11 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 1 5 1 5 1 5 2 6 2 6 2 4.466 174.8574 -81.5185 40.9315 159.8796 108.9388 -128.6112 -9.663 108.9093 -125.9811 -10.1469 -81.1011 44.0086 159.8427 -155.516 74.7387 40.431 -89.3143 -2.7384 179.9042 161.9365 -15.4208 -80.1022 150.5714 93.7612 -35.5652 4.2491 -179.6159 -169.2028 6.9322 174.9014 -64.9677 57.0119 -56.7967 63.3343 -174.6861 -58.2755 63.614 -175.4684 174.5121 -63.5984 57.3192 57.6627 174.7681 -64.3292 -175.4027 -58.2974 62.6053 -176.2641 -58.713 62.959 56.025 173.5761 -64.7519 -87.3656 90.1317 151.7777 -30.7249 31.7093 -150.7934 -158.1415 25.4072 76.0997 -100.3515 -38.2637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1239999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,5,6,9,7,8,4,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:7.3,8.3,11.2,15.1,16.1,17.1/rA:35O1O1O1NNNNNN2CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s4;s4;s4;s1s5s10;s2s6s11;s7;s7;s8;s8;s10;s10;s11;s11;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232596 0.000000 4.264294 5.571222 0.000000 3.299743 3.705179 2.210182 0.000000 2.352985 6.299543 2.764414 3.229998 0.000000 3.065749 2.347278 4.961528 3.074956 4.643293 0.000000 2.869831 7.216098 3.945804 4.527106 1.424197 5.382651 0.000000 3.879720 2.840336 6.248050 4.478595 5.674606 1.428699 6.153301 0.000000 4.229533 4.361571 1.290656 1.377837 3.420253 4.104380 4.642019 5.412721 0.000000 2.463879 4.787357 2.579092 1.484376 2.438287 3.516411 3.794088 4.868070 2.465644 0.000000 4.015841 2.418233 3.552650 1.481443 4.563452 2.514772 5.768789 3.849779 2.413613 2.633776 0.000000 1.276598 5.334929 3.089369 2.534466 1.368547 3.529628 2.441611 4.625743 3.263827 1.548788 3.642776 0.000000 4.011251 1.261054 4.654870 2.662129 5.114976 1.376703 6.067276 2.433173 3.548373 3.591431 1.567666 4.091824 0.000000 4.241316 8.517554 4.432969 5.532753 2.379757 6.796985 1.476567 7.617487 5.411522 4.759319 6.899061 3.636698 7.377246 0.000000 3.269702 6.887899 4.373910 4.831184 2.418260 5.140146 1.486439 5.671286 4.842871 4.488470 5.879472 3.138114 5.873767 2.499316 0.000000 4.145354 3.904415 7.223453 5.347993 6.299358 2.395527 6.719667 1.481525 6.467178 5.415171 4.733051 5.124876 3.473128 8.187768 6.407757 0.000000 4.033620 3.787895 6.386127 5.023578 5.574711 2.400856 5.747133 1.482154 5.710547 5.398692 4.703278 4.800158 3.396823 7.186355 4.950675 2.488386 0.000000 3.306401 5.686234 2.309334 2.100634 2.565916 4.604524 3.967859 5.968293 2.602683 1.106413 3.369721 2.192318 4.552215 4.613260 4.887352 6.510275 6.457374 0.000000 2.596850 4.713332 3.626718 2.106892 3.301165 3.395047 4.548306 4.700738 3.334918 1.100548 2.698546 2.153169 3.534017 5.570078 5.259893 4.988181 5.477174 1.808222 0.000000 4.336649 2.898694 4.196519 2.111861 5.077055 2.990894 6.345274 4.279386 3.185860 2.808351 1.106756 4.024484 2.171868 7.448577 6.635807 4.864358 5.354238 3.450132 2.474442 0.000000 4.995802 2.468390 3.662818 2.076531 5.233983 3.336406 6.440577 4.537253 2.392713 3.455940 1.101392 4.505544 2.127712 7.478623 6.461279 5.560781 5.296388 3.990038 3.665969 1.789798 0.000000 3.226613 6.403328 1.922290 3.043878 1.039971 5.072993 2.146202 6.217518 2.861980 2.503331 4.493885 2.051848 5.283102 2.626957 2.994031 6.975104 6.161756 2.305492 3.530170 5.047259 4.984897 0.000000 2.038080 3.283203 4.541023 2.790746 3.787508 1.040998 4.519284 2.111579 3.910359 2.817225 2.711782 2.598364 2.131260 5.935934 4.457265 2.713681 2.777343 3.921399 2.711766 3.113732 3.688424 4.334509 0.000000 4.851702 9.268517 5.469351 6.498583 3.320714 7.449681 2.101300 8.117610 6.402818 5.730161 7.810577 4.473394 8.146580 1.102547 2.713189 8.630195 7.535362 5.663389 6.485149 8.384715 8.412626 3.684097 6.591567 0.000000 4.894117 8.613816 4.065607 5.552321 2.737795 7.132851 2.178255 8.019845 5.153809 5.002470 6.958401 4.101467 7.540265 1.117396 2.853734 8.750344 7.563923 4.743618 5.942762 7.587535 7.386127 2.569120 6.363518 1.798381 0.000000 4.417374 8.911006 4.639788 5.698047 2.612032 7.162605 2.116524 8.072657 5.676291 4.711983 7.099345 3.746484 7.719171 1.102228 3.434281 8.520746 7.808462 4.392323 5.422962 7.503691 7.727677 2.817730 6.236084 1.787591 1.806432 0.000000 2.657016 6.066124 4.530036 4.473743 2.653406 4.210497 2.115611 4.618048 4.713837 4.219325 5.309664 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4.858655 2.180927 5.992508 4.938734 5.119703 4.010361 4.099179 6.306443 4.359616 2.862387 1.115714 5.966627 4.877862 5.624926 5.945856 5.702561 2.486212 6.565052 6.939975 6.782638 3.287145 5.022915 4.749007 3.861723 3.200522 2.759277 1.803077 1.803493 0.000000 0.6197094 0.2995703 0.2269578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 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 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= 8677 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.38D-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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -868.196199603591 -868.191172278862 0.005027324729 -866.996686345957 1.194485932905 -868.271925765969 -1.275239420012 -868.458700320228 -0.186774554259 -868.397126457681 0.061573862547 -868.559445555030 -0.162319097349 -868.615221341119 -0.055775786089 -868.616743116969 -0.001521775850 -868.617627124077 -0.000884007108 -868.617655821212 -0.000028697135 -868.617663146090 -0.000007324878 -868.617845432927 -0.000182286837 -868.617844755521 0.000000677406 -868.617845700759 -0.000000945239 -868.617845806845 -0.000000106085 -868.617845909907 -0.000000103063 -868.617845925616 -0.000000015708 -868.617845926337 -0.000000000722 -868.617845926489 -0.000000000151 -868.617845926493 -0.000000000005 -868.617845926499 -0.000000000005 -868.617845926 22 8.647862675858e+02 -4.659498966412e+03 1.611341514321e+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= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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. -1.31752122e+00 1.21740092e+00 7.65794499e-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 7 7 7 7 7 7 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 0.000798654 -0.003022024 0.000078119 0.000110663 -0.000622838 0.000224013 -0.014961348 -0.005943367 -0.002266436 0.009365907 0.001414474 -0.000515137 -0.002746780 0.001742608 -0.000893947 -0.002332189 0.005703082 0.000912757 -0.000030766 0.000578958 -0.000143130 0.000211464 0.000475538 0.000205675 0.003375756 0.000861489 -0.000504421 0.004105447 -0.000070648 0.001775445 -0.000466056 0.001813746 0.001739429 0.003510733 0.001724562 -0.002025539 -0.001680280 -0.002622274 0.000608896 0.000387653 0.000087012 -0.000207915 -0.000174134 0.000088127 0.000461156 0.000318003 -0.000747869 -0.000240870 -0.000089906 -0.000109882 -0.000109798 0.000836398 -0.000065947 0.000161365 0.000578183 0.000102636 -0.000368855 0.000376651 -0.000254454 -0.000033409 0.000132781 -0.000178770 0.000323681 0.000910148 0.000858767 -0.000083311 -0.001726533 -0.002151338 0.000450625 -0.000096947 0.000067097 -0.000036894 -0.000097884 -0.000110071 0.000011523 0.000042451 -0.000027869 0.000018456 0.000123123 -0.000023761 0.000143032 -0.000083292 -0.000102163 -0.000021099 -0.000013313 0.000049255 -0.000082532 -0.000008734 0.000063205 0.000005998 -0.000145521 -0.000014538 0.000114315 -0.000233998 0.000312374 0.000140842 -0.000062336 -0.000068257 0.000120041 -0.000017445 0.000163237 0.000049331 -0.000216552 0.000029901 -0.000011407 0.014961348 0.002174194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.620247863841 -868.620268631749 -0.000020767908 -868.620262343737 0.000006288012 -868.620268951685 -0.000006607948 -868.620269167981 -0.000000216296 -868.620269191154 -0.000000023173 -868.620269195355 -0.000000004202 -868.620269195662 -0.000000000306 -868.620269195709 -0.000000000047 -868.620269195710 -0.000000000001 -868.620269196 10 8.647637186638e+02 -4.668266363968e+03 1.615735108973e+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= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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 -18.798235 -18.764523 -18.729855 -14.128792 -14.098089 -14.072914 -14.052864 -14.041959 -14.027441 -10.029215 -10.001368 -9.977891 -9.964140 -9.938368 -9.929953 -9.915854 -9.910018 -1.058111 -0.981953 -0.951666 -0.926831 -0.901087 -0.896284 -0.799190 -0.766939 -0.722643 -0.697836 -0.666092 -0.644264 -0.619666 -0.589738 -0.567340 -0.546363 -0.528905 -0.503442 -0.497177 -0.484094 -0.466995 -0.456840 -0.438586 -0.430404 -0.416801 -0.408555 -0.408088 -0.395583 -0.391270 -0.383575 -0.377143 -0.374915 -0.370138 -0.359303 -0.351970 -0.350056 -0.348264 -0.342049 -0.337836 -0.327440 -0.320275 -0.268716 -0.263058 -0.234369 -0.230576 -0.217372 -0.198756 -0.190197 -0.166811 -0.114742 -0.062694 -0.021350 0.045233 0.054953 0.061833 0.071438 0.076264 0.081243 0.088202 0.091023 0.097980 0.105058 0.114638 0.117590 0.118660 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13249 0.85922 0.96723 0.87401 1.16217 1.10285 1.11966 0.34791 0.32669 0.39574 1.13253 0.85917 0.97497 0.85740 1.05973 1.21393 1.09898 0.28522 0.38764 0.38269 1.13268 0.85900 0.98147 0.93314 0.95356 1.25039 1.10784 0.22797 0.44281 0.41573 1.15945 0.83080 0.85194 0.67039 0.95329 0.97882 1.06822 0.05719 0.17659 0.29732 1.15924 0.83105 0.83581 0.72062 0.99114 0.98191 1.10423 0.13319 0.20276 0.37064 1.15922 0.83105 0.82966 0.73159 1.05022 0.97473 1.05437 0.29167 0.13176 0.31592 1.15946 0.83084 0.84585 0.73117 0.95639 1.09599 0.92124 0.10045 0.31205 0.08070 1.15948 0.83083 0.84681 0.73092 0.90786 1.04608 1.01556 0.05858 0.20810 0.22768 1.16054 0.82956 0.96610 0.84355 0.84468 0.96633 0.86166 0.00974 0.21588 0.22729 1.17426 0.81417 0.73145 0.70252 0.97020 0.82211 0.87006 0.27062 0.08074 0.14229 1.17431 0.81414 0.73771 0.66623 0.75372 0.95039 0.94803 0.04062 0.20561 0.17875 1.17453 0.81419 0.79075 0.21936 0.84490 0.84593 0.79399 -0.00592 0.07834 0.13314 1.17454 0.81424 0.79354 0.22697 0.84619 0.83623 0.80272 0.07395 0.07360 0.12787 1.17428 0.81434 0.73641 0.68972 0.77975 0.94681 0.95562 0.07493 0.21626 0.22485 1.17429 0.81434 0.73506 0.69776 0.96260 0.94664 0.76888 0.22347 0.20955 0.07520 1.17430 0.81434 0.73587 0.68823 0.82505 0.93759 0.91317 0.11351 0.20897 0.19571 1.17428 0.81434 0.73595 0.69181 0.90938 0.87044 0.90169 0.18449 0.15749 0.17606 0.50356 0.22092 0.50708 0.23140 0.50702 0.24622 0.50151 0.21578 0.47218 0.18206 0.46923 0.17531 0.51048 0.25225 0.50830 0.28866 0.51105 0.23975 0.51015 0.22051 0.50858 0.28306 0.51127 0.25973 0.50980 0.22231 0.51185 0.26489 0.50937 0.29415 0.51137 0.26418 0.51203 0.25148 0.50815 0.27298 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 N N N N N N 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 -0.287976 -0.252274 -0.304597 -0.043996 -0.330584 -0.370187 -0.034143 -0.031883 0.074684 -0.578420 -0.469500 0.310792 0.230153 -0.612957 -0.607787 -0.606750 -0.615924 0.275521 0.261514 0.246760 0.282709 0.345756 0.355459 0.237265 0.203038 0.249199 0.269341 0.208354 0.229000 0.267890 0.223254 0.196471 0.224452 0.236488 0.218875 0.00000 -1.52227725e+00 1.34366624e+00 8.58992601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8692 3.4153 2.1833 5.6037 -101.8160 -114.3753 -92.6660 2.6558 5.5554 -9.5341 1.1364 -11.4229 10.2865 2.6558 5.5554 -9.5341 -123.8526 -23.3650 -103.5559 -7.6082 78.3611 -30.2016 -12.8610 -14.4543 -55.4702 -15.5704 -3817.6966 -1723.1610 -857.6196 298.9565 258.3818 216.3779 183.9839 247.9122 193.9704 -964.4187 -787.2942 -410.9547 36.8932 110.9099 74.4153 0 -868.6202692 5.93E-9 2.374E-5 0.844905,-8.4926318,7.6477268,1.9745123,4.130325,-7.088403 C01 [X(C8H18N6O3)] -1.5222773 1.3436662 0.8589926 @ 0.000032062 -0.000021784 -0.000014509 0.000000205 -0.000016087 0.000033811 0.000079206 -0.000008123 -0.000011946 -0.000028226 -0.000011885 -0.000009779 0.000027313 -0.000011822 -0.000006946 -0.000072672 -0.000017906 0.000026126 -0.000015781 0.000019127 0.000000422 0.000089375 -0.000005100 -0.000031636 -0.000068151 -0.000032629 -0.000005705 0.000037939 0.000049138 -0.000009610 0.000036122 0.000007737 -0.000010848 -0.000049272 -0.000014024 0.000052054 -0.000009330 0.000017219 -0.000020690 0.000003233 -0.000009307 0.000000580 0.000011824 0.000000807 -0.000026431 -0.000034895 0.000008319 0.000001535 -0.000067488 0.000048508 -0.000023569 0.000013485 0.000000831 -0.000012632 0.000000808 0.000010982 0.000016780 0.000016119 -0.000011718 0.000004133 -0.000031467 0.000014518 0.000007035 -0.000017064 0.000006482 0.000011743 0.000020795 0.000013362 0.000010143 -0.000001732 -0.000003318 -0.000000546 -0.000001778 -0.000006707 -0.000002892 -0.000002874 -0.000001683 -0.000001418 -0.000002243 -0.000003135 0.000002474 -0.000004987 -0.000003824 0.000002369 -0.000004004 -0.000003139 0.000000703 0.000008063 0.000003545 0.000007990 -0.000002673 -0.000000240 -0.000003518 0.000010815 0.000003910 0.000007600 0.000003684 -0.000003462 0.000003575 0.000007112 -0.000005904 0.000005797 0.000016476 -0.000012687 -0.000002194 228.1239999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,5,6,9,7,8,4,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:7.3,8.3,11.2,15.1,16.1,17.1/rA:35O1O1O1NNNNNN2CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s4;s4;s4;s1s5s10;s2s6s11;s7;s7;s8;s8;s10;s10;s11;s11;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000228160 EM64L-G09RevD.01 6-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C8H18N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1239999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,5,6,9,7,8,4,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:7.3,8.3,11.2,15.1,16.1,17.1/rA:35O1O1O1NNNNNN2CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s4;s4;s4;s1s5s10;s2s6s11;s7;s7;s8;s8;s10;s10;s11;s11;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25572.inp" -scrdir="/scratch/" chk=000228160-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 000228160 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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| 0.000152 0.000047 0.090093 0.029176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.1471830911 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 0 228.1239999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,5,6,9,7,8,4,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:7.3,8.3,11.2,15.1,16.1,17.1/rA:35O1O1O1NNNNNN2CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s4;s4;s4;s1s5s10;s2s6s11;s7;s7;s8;s8;s10;s10;s11;s11;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.090433 0.000000 4.300453 5.689853 0.000000 3.258792 3.725777 2.249628 0.000000 2.350634 6.353805 2.865422 3.259085 0.000000 2.888377 2.344191 4.894728 3.005630 4.537887 0.000000 2.865862 7.279198 4.032963 4.550883 1.424747 5.262491 0.000000 3.696479 2.819003 6.193709 4.420798 5.574585 1.432280 6.031015 0.000000 4.194326 4.468977 1.298291 1.385373 3.475878 4.018286 4.691365 5.340884 0.000000 2.457719 4.725318 2.657134 1.482280 2.449798 3.430106 3.803375 4.787286 2.484862 0.000000 3.954113 2.412683 3.579167 1.476084 4.585254 2.512432 5.788076 3.842846 2.418705 2.609658 0.000000 1.276251 5.287909 3.154216 2.524677 1.369010 3.401822 2.442337 4.504307 3.267724 1.549377 3.620610 0.000000 3.875312 1.267119 4.682768 2.638007 5.108342 1.374158 6.060591 2.425830 3.558430 3.520866 1.557311 4.021281 0.000000 4.246877 8.604151 4.535697 5.567526 2.379662 6.680864 1.476284 7.498374 5.482501 4.774440 6.927968 3.642351 7.381683 0.000000 3.236080 7.007044 4.414837 4.846109 2.419053 5.024159 1.486402 5.556371 4.867715 4.490207 5.904926 3.124810 5.896049 2.499284 0.000000 4.445432 3.251954 7.293592 5.304264 6.576635 2.416654 7.074272 1.483830 6.402876 5.506906 4.529429 5.364352 3.140127 8.540641 6.765415 0.000000 3.493580 4.182549 6.446052 5.042859 5.316480 2.389285 5.419837 1.477327 5.828913 5.197606 4.845591 4.464957 3.622534 6.878243 4.737829 2.495940 0.000000 3.314000 5.641375 2.407458 2.103456 2.577369 4.520265 3.982264 5.888455 2.639124 1.106005 3.347500 2.198250 4.491394 4.636023 4.892310 6.598679 6.263070 0.000000 2.594855 4.558956 3.704495 2.104131 3.300199 3.327477 4.543040 4.623828 3.352034 1.100697 2.660071 2.151943 3.421820 5.569365 5.251619 5.053894 5.195849 1.807701 0.000000 4.332692 2.809941 4.215831 2.113059 5.102380 3.076626 6.372842 4.348499 3.178555 2.798755 1.107234 4.031521 2.165540 7.474234 6.675128 4.705718 5.460112 3.418369 2.463955 0.000000 4.921869 2.518960 3.680318 2.077270 5.266193 3.300532 6.465230 4.496794 2.398122 3.450532 1.102365 4.484881 2.125146 7.524080 6.477302 5.247758 5.524384 3.999190 3.651560 1.783875 0.000000 3.220812 6.517566 2.045696 3.094874 1.038457 4.992602 2.144245 6.146945 2.949137 2.521897 4.542204 2.049918 5.315013 2.621351 2.996963 7.202308 6.023957 2.318365 3.538614 5.082648 5.052848 0.000000 1.853586 3.279930 4.463024 2.723308 3.644721 1.041978 4.362031 2.117788 3.815675 2.731159 2.723217 2.448980 2.131609 5.780834 4.302392 2.993842 2.555849 3.831383 2.672138 3.219229 3.665730 4.211947 0.000000 4.855662 9.353210 5.564509 6.529623 3.320578 7.327411 2.100967 7.987797 6.468480 5.742883 7.836319 4.477898 8.147865 1.102562 2.714933 9.022913 7.188597 5.684863 6.480533 8.410776 8.451654 3.679814 6.432741 0.000000 4.890851 8.758204 4.157923 5.596789 2.739846 7.029424 2.178053 7.919489 5.234951 5.021330 7.005194 4.103803 7.576327 1.117389 2.851875 9.063736 7.372174 4.768540 5.949016 7.622478 7.452862 2.567991 6.214167 1.798270 0.000000 4.439425 8.954848 4.761819 5.732540 2.609780 7.046153 2.116361 7.949879 5.753590 4.728798 7.119051 3.759446 7.701898 1.102270 3.434427 8.867814 7.438698 4.418602 5.422418 7.517576 7.771584 2.806031 6.087003 1.787514 1.806678 0.000000 2.608330 6.158769 4.559256 4.478513 2.654976 4.093660 2.114402 4.499030 4.719998 4.216434 5.326195 2.846498 5.085436 3.424592 1.101798 5.706268 3.636761 4.849418 4.840003 6.102889 5.959975 3.372000 3.425756 3.683543 3.857533 4.220071 0.000000 3.940028 7.009681 4.005292 4.792372 2.769783 5.288430 2.180229 5.891510 4.508637 4.714966 5.874740 3.594543 5.964546 2.849495 1.114143 7.219297 5.186577 5.034642 5.612950 6.747709 6.269189 2.979413 4.702751 3.165223 2.753390 3.859905 1.810074 0.000000 4.009201 7.927800 5.470725 5.934526 3.348203 5.875170 2.107833 6.224004 5.965363 5.510159 6.959705 4.071065 6.847970 2.719063 1.102850 7.383985 5.205320 5.892014 6.209965 7.717085 7.547781 3.954412 5.160467 2.467176 3.172153 3.693164 1.785906 1.805903 0.000000 5.005490 2.655114 7.359454 5.237877 7.015976 2.641551 7.688925 2.109912 6.345499 5.596144 4.209395 5.752726 2.858892 9.132603 7.457326 1.101922 3.421404 6.648241 5.065879 4.238796 4.825585 7.528855 3.382105 9.709999 9.587565 9.411020 6.436399 7.822393 8.172004 0.000000 5.301218 3.987045 8.234830 6.317433 7.442911 3.350633 7.803107 2.108315 7.345998 6.551881 5.533361 6.293908 4.066992 9.277701 7.351908 1.103630 2.725132 7.651137 6.135626 5.757624 6.169621 8.104951 3.943494 9.669365 9.817519 9.667528 6.260039 7.810693 7.861967 1.785888 0.000000 4.078194 4.004139 7.399024 5.413481 6.357258 2.772456 6.825737 2.180677 6.629055 5.315837 4.809428 5.099329 3.648080 8.263576 6.699347 1.115386 2.840575 6.374551 4.729487 4.834150 5.682548 7.069940 2.989002 8.724364 8.895255 8.483512 5.677546 7.296389 7.275118 1.812402 1.805572 0.000000 4.526076 4.779514 7.508145 6.104536 6.362581 3.329528 6.350063 2.099524 6.864742 6.291511 5.797269 5.546469 4.451970 7.783883 5.560939 2.702470 1.103228 7.361876 6.242627 6.383805 6.414499 7.087507 3.617551 7.995065 8.295621 8.380012 4.472828 6.006814 5.881703 3.677256 2.463167 3.139752 0.000000 3.545908 4.341807 5.910766 4.818416 4.930896 2.628050 4.958026 2.114510 5.365347 5.110966 4.796735 4.303289 3.722672 6.369417 4.062311 3.429062 1.103188 6.114282 5.338961 5.588772 5.347996 5.550492 2.745089 6.670393 6.741365 7.051682 2.999333 4.346144 4.551986 4.213641 3.690424 3.856666 1.788213 0.000000 2.864017 4.856108 6.447688 5.108193 4.864935 2.735940 4.858655 2.180927 5.992509 4.938734 5.119704 4.010361 4.099179 6.306443 4.359616 2.862388 1.115715 5.966626 4.877863 5.624926 5.945856 5.702562 2.486212 6.565052 6.939974 6.782638 3.287145 5.022916 4.749006 3.861723 3.200523 2.759277 1.803077 1.803493 0.000000 C8H18N6O3 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 0 228.1239999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,5,6,9,7,8,4,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:7.3,8.3,11.2,15.1,16.1,17.1/rA:35O1O1O1NNNNNN2CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s4;s4;s4;s1s5s10;s2s6s11;s7;s7;s8;s8;s10;s10;s11;s11;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6197093 0.2995702 0.2269578 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= 8677 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.38D-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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -868.202082504930 -868.194667521558 0.007414983372 -867.913982929242 0.280684592316 -866.459174571583 1.454808357659 -866.459393932698 -0.000219361115 -866.093032746170 0.366361186528 -865.519420170564 0.573612575606 -853.530368777078 11.989051393486 -866.067446508507 -12.537077731429 -868.376255564321 -2.308809055814 -868.477650683715 -0.101395119394 -868.549427249503 -0.071776565788 -868.601663270702 -0.052236021198 -868.616682499187 -0.015019228485 -868.619754915072 -0.003072415886 -868.620214596791 -0.000459681718 -868.620270305353 -0.000055708563 -868.620285880533 -0.000015575180 -868.620294836125 -0.000008955592 -868.620298077956 -0.000003241831 -868.620298300334 -0.000000222378 -868.620298309853 -0.000000009519 -868.620298311255 -0.000000001402 -868.620298311388 -0.000000000133 -868.620298311437 -0.000000000049 -868.620298311406 0.000000000030 -868.620298311 26 8.647636239574e+02 -4.668265793069e+03 1.615734687709e+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= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748268. 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= 4.52D+02 1.26D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.24D-15 1.00D-09 XBig12= 4.55D+02 5.56D+00. 105 vectors produced by pass 2 Test12= 9.24D-15 1.00D-09 XBig12= 1.41D+00 1.43D-01. 105 vectors produced by pass 3 Test12= 9.24D-15 1.00D-09 XBig12= 6.89D-04 1.85D-03. 66 vectors produced by pass 4 Test12= 9.24D-15 1.00D-09 XBig12= 8.84D-08 3.23D-05. 5 vectors produced by pass 5 Test12= 9.24D-15 1.00D-09 XBig12= 6.28D-12 3.24D-07. 1 vectors produced by pass 6 Test12= 9.24D-15 1.00D-09 XBig12= 8.27D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 492 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.684 1.732 156.265 -8.157 -3.523 109.282 368.609 21.674 273.147 -34.159 -33.672 198.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2506.100S Tue Feb 6 13:30:49 2018 -18.79823 -18.76453 -18.72987 -14.12880 -14.09809 -14.07291 -14.05286 -14.04197 -14.02744 -10.02923 -10.00139 -9.97789 -9.96415 -9.93836 -9.92994 -9.91585 -9.91002 -1.05811 -0.98196 -0.95168 -0.92683 -0.90109 -0.89629 -0.79919 -0.76695 -0.72264 -0.69784 -0.66609 -0.64426 -0.61967 -0.58974 -0.56734 -0.54636 -0.52891 -0.50344 -0.49718 -0.48410 -0.46699 -0.45684 -0.43858 -0.43041 -0.41680 -0.40855 -0.40809 -0.39559 -0.39127 -0.38358 -0.37714 -0.37492 -0.37013 -0.35931 -0.35198 -0.35006 -0.34826 -0.34205 -0.33784 -0.32744 -0.32029 -0.26871 -0.26306 -0.23437 -0.23059 -0.21737 -0.19877 -0.19020 -0.16681 -0.11474 -0.06270 -0.02136 0.04523 0.05494 0.06182 0.07142 0.07627 0.08124 0.08821 0.09102 0.09798 0.10506 0.11463 0.11758 0.11866 0.12070 0.13334 0.14191 0.14743 0.15700 0.16003 0.16554 0.16639 0.17573 0.17726 0.18131 0.18847 0.19182 0.19945 0.20104 0.20996 0.21473 0.21950 0.22959 0.24507 0.25043 0.25448 0.26706 0.27468 0.28558 0.29231 0.30432 0.30784 0.31879 0.32306 0.33069 0.34080 0.34413 0.34984 0.35284 0.36125 0.36511 0.37494 0.38904 0.41549 0.42301 0.43238 0.44415 0.45532 0.47553 0.48310 0.49482 0.51523 0.52835 0.54657 0.57169 0.59504 0.60858 0.61488 0.62207 0.64143 0.64765 0.66482 0.67460 0.69551 0.71459 0.71874 0.75055 0.76468 0.78312 0.79396 0.81308 0.83092 0.84401 0.85653 0.86826 0.87327 0.89082 0.92597 0.93852 0.94561 0.95700 0.96236 0.97316 1.00242 1.01824 1.02555 1.03933 1.04332 1.06303 1.07214 1.09575 1.10377 1.11321 1.12560 1.13143 1.14509 1.16747 1.18247 1.20657 1.21781 1.23290 1.29795 1.32449 1.36761 1.41761 1.42288 1.44103 1.45708 1.62290 1.68754 1.72060 22.38047 22.40732 22.51363 22.53288 22.54540 22.57101 22.59189 22.59751 31.28010 31.42119 31.43045 31.47499 31.47720 31.50239 41.45851 41.54188 41.56110 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 N N N N N N 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 -0.287858 -0.252201 -0.304552 -0.043929 -0.330591 -0.370183 -0.034128 -0.031794 0.074638 -0.578284 -0.469591 0.310435 0.229975 -0.612884 -0.607577 -0.606782 -0.615876 0.275488 0.261518 0.246816 0.282742 0.345755 0.355492 0.237237 0.203012 0.249175 0.269281 0.208315 0.228957 0.267905 0.223257 0.196472 0.224450 0.236474 0.218838 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 N N N N N N C C C C C C C C -0.287858 -0.252201 -0.304552 -0.043929 0.015164 -0.014691 -0.034128 -0.031794 0.074638 -0.041278 0.059966 0.310435 0.229975 0.076540 0.098976 0.080851 0.063886 0.00000 1.82085811e+00 -6.84614476e-01 1.03716016e+00 1.94683802e+02 1.73243430e+00 1.56265418e+02 -8.15664976e+00 -3.52338937e+00 1.09282235e+02 -6.0151 -5.4812 -0.0002 0.0004 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