Gaussian 09 GINC-KIMIK2028 CBGUSER 000036653 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,9,6,7,10,12,3,4,5,11,1,2/CRV:10.3,12.1/rA:28OO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31505.inp" -scrdir="/scratch/" chk=000036653.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036653 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 5 28 11 4 5 6 13 7 11 14 10 15 8 16 17 9 18 19 9 20 21 22 23 12 24 25 12 26 27 1.4287 0.9724 1.2301 1.5433 1.541 1.5385 1.1 1.5346 1.5289 1.0988 1.5307 1.096 1.5253 1.0961 1.0965 1.5272 1.0979 1.0964 1.5231 1.0958 1.0969 1.096 1.0963 1.5229 1.0966 1.096 1.5129 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 11 1 1 1 3 3 10 3 3 3 8 8 16 4 4 4 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 5 5 5 12 12 24 2 2 4 10 10 10 11 11 26 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 28 5 6 13 6 13 13 7 11 14 11 14 14 3 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 4 12 12 11 26 27 26 27 27 107.5271 111.7651 111.7138 106.687 111.5749 107.3938 107.3847 111.8445 110.5573 109.0294 112.8037 107.1353 105.1278 108.3634 109.2182 106.9171 112.6717 109.8088 109.686 111.6063 110.8372 109.6953 108.7678 109.0551 106.7414 113.3044 108.4976 110.6325 108.4581 109.3016 106.3866 111.3269 109.6421 109.5927 109.6278 109.6263 106.9228 111.6715 109.4664 109.906 109.5474 109.4477 106.673 112.2471 109.8281 109.7395 108.3982 109.4777 107.0023 122.9685 120.7808 116.0464 110.7953 111.2277 109.7182 108.101 109.0783 107.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 28 28 28 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 14 14 14 3 3 7 7 14 14 1 1 1 3 3 3 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 2 2 2 4 4 4 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 10 15 7 11 14 7 11 14 7 11 14 1 10 15 1 10 15 1 10 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 12 2 12 2 12 12 24 25 12 24 25 12 24 25 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 -178.4972 58.4225 -60.1914 -176.8135 -50.2087 64.8902 -50.9976 75.6072 -169.2939 66.0752 -167.32 -52.2212 -67.7255 53.2409 175.8224 166.3824 -72.6512 49.9303 48.9588 169.9252 -67.4933 54.484 -66.9159 175.4642 -179.5956 59.0045 -58.6154 -62.1666 176.4335 58.8136 50.4693 -70.0365 173.6143 -74.9057 164.5885 48.2393 169.8881 49.3823 -66.967 -133.8774 51.2876 -7.808 177.357 108.599 -66.236 66.2944 -54.3687 -171.732 -54.1825 -174.8457 67.791 -176.8329 62.5039 -54.8594 -56.5556 -178.0375 64.8911 66.037 -55.4449 -172.5163 -177.908 60.6101 -56.4613 -52.6073 -174.0953 69.0562 67.9209 -53.567 -170.4156 -176.4826 62.0294 -54.8191 55.2033 176.6443 -66.7246 176.6935 -61.8654 54.7657 -66.2238 55.2172 171.8483 51.9736 -68.2947 172.4731 173.4591 53.1908 -66.0415 -70.1489 169.5828 50.3505 132.9854 -104.9005 12.1064 -52.0581 70.0561 -172.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5298 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.47D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00538 0.00564 0.00592 0.00664 0.01097 0.01436 0.02000 0.02225 0.02638 0.03634 0.03827 0.03897 0.04097 0.04195 0.04263 0.04461 0.04548 0.04838 0.04884 0.05030 0.05351 0.05479 0.05700 0.05889 0.06189 0.06649 0.07065 0.07420 0.07569 0.08068 0.08120 0.08189 0.08191 0.08353 0.08487 0.09072 0.09195 0.10712 0.11789 0.12072 0.13286 0.15343 0.16252 0.16566 0.17355 0.19517 0.20677 0.25016 0.25680 0.27532 0.27588 0.27861 0.28263 0.28995 0.29237 0.29495 0.29524 0.30079 0.30962 0.33702 0.33752 0.33938 0.34017 0.34053 0.34066 0.34081 0.34103 0.34106 0.34132 0.34143 0.34158 0.34161 0.34263 0.35565 0.43322 0.52864 0.87193 RFO step: Lambda=-1.95729425D-07. 1 2 3 0.00083239 0.00000116 0.00000000 0.00000351 0.00000335 0.00000335 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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.80268 1.87177 2.38416 2.96059 2.91285 2.92797 2.09628 2.92048 2.89972 2.10113 2.91687 2.10224 2.92393 2.09663 2.09492 2.92460 2.09592 2.08872 2.92354 2.09217 2.09791 2.09203 2.09079 2.93183 2.09465 2.09209 2.89096 2.09588 2.08502 1.90125 1.94306 1.94051 1.86615 1.96358 1.86173 1.88333 1.94563 1.93369 1.84577 1.98328 1.91507 1.83176 1.84387 1.93367 1.90686 1.96850 1.90149 1.90783 1.93788 1.92621 1.91230 1.89696 1.92341 1.86570 1.96497 1.89125 1.90850 1.90865 1.91245 1.87581 1.93835 1.91933 1.90398 1.92351 1.91231 1.86481 1.94809 1.91301 1.90060 1.91988 1.91408 1.86627 1.94845 1.91867 1.90375 1.91554 1.91836 1.85681 2.14999 2.12193 2.01079 1.95530 1.89226 1.94828 1.87366 1.90302 1.88866 -3.08360 1.06244 -1.04042 -3.13947 -0.91235 1.06329 -0.93514 1.29198 -3.01556 1.11657 -2.93950 -0.96385 -1.15462 0.96007 3.08176 2.93699 -1.23150 0.89018 0.87523 2.98993 -1.17157 0.98013 -1.12456 3.10876 -3.11009 1.06840 -0.98146 -1.06111 3.11739 1.06752 0.91208 -1.20124 3.04225 -1.28800 2.88187 0.84217 2.95080 0.83748 -1.20222 -2.27939 0.89490 -0.07302 3.10127 2.01928 -1.08961 1.12154 -1.00855 -3.03824 -0.94126 -3.07136 1.18214 -3.05936 1.09373 -0.93595 -0.99663 -3.13047 1.11288 1.12527 -1.00858 -3.04841 -3.11877 1.03057 -1.00926 -0.93071 -3.06214 1.18497 1.17263 -0.95880 -2.99487 -3.05865 1.09311 -0.94297 0.96561 3.09308 -1.14222 3.09702 -1.05869 0.98919 -1.13899 0.98849 3.03637 0.88055 -1.18393 3.02050 3.01245 0.94797 -1.13079 -1.23439 2.98432 0.90556 2.28938 -1.91832 0.12394 -0.88434 1.19115 -3.04978 -0.00009 0.00005 0.00006 -0.00005 -0.00001 0.00001 0.00003 0.00003 0.00010 0.00004 0.00003 0.00007 0.00001 0.00004 0.00006 0.00000 0.00005 0.00004 0.00003 0.00004 0.00004 0.00004 0.00003 0.00009 0.00003 0.00003 0.00007 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00025 -0.00003 0.00000 0.00031 -0.00007 0.00001 0.00004 -0.00002 -0.00003 -0.00007 0.00001 0.00001 0.00005 0.00001 0.00002 0.00006 0.00007 0.00004 0.00001 0.00003 0.00004 0.00003 0.00003 0.00017 0.00002 0.00000 0.00002 -0.00008 0.00005 -0.00030 -0.00004 -0.00006 -0.00020 0.00009 0.00016 0.00003 -0.00011 -0.00032 -0.00023 0.00022 0.00007 0.00037 -0.00027 -0.00026 -0.00011 0.00024 0.00012 0.00025 -0.00001 0.00012 -0.00006 0.00002 -0.00004 -0.00003 0.00014 0.00008 0.00001 -0.00002 -0.00010 -0.00012 0.00004 0.00001 -0.00005 -0.00002 0.00006 -0.00004 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00001 -0.00008 0.00011 0.00006 0.00002 -0.00010 -0.00001 0.00000 0.00008 -0.00013 -0.00035 -0.00016 -0.00007 0.00035 0.00007 0.00019 0.00177 0.00179 0.00172 -0.00013 -0.00016 -0.00001 -0.00007 -0.00011 0.00005 -0.00018 -0.00022 -0.00006 0.00000 -0.00036 0.00020 0.00003 -0.00033 0.00023 -0.00016 -0.00052 0.00004 0.00016 0.00006 0.00006 0.00015 0.00004 0.00005 0.00041 0.00031 0.00031 -0.00006 -0.00018 -0.00009 0.00028 0.00016 0.00026 -0.00037 -0.00049 -0.00040 0.00156 0.00108 0.00134 0.00085 0.00178 0.00130 -0.00012 -0.00017 -0.00026 0.00024 0.00019 0.00010 -0.00026 -0.00031 -0.00040 -0.00007 -0.00008 0.00000 0.00009 0.00008 0.00015 0.00004 0.00003 0.00011 0.00015 0.00016 0.00019 0.00033 0.00034 0.00037 0.00011 0.00012 0.00015 -0.00017 -0.00022 -0.00018 -0.00014 -0.00020 -0.00016 -0.00016 -0.00022 -0.00018 0.00038 0.00026 0.00017 0.00049 0.00037 0.00028 0.00043 0.00031 0.00022 -0.00168 -0.00187 -0.00141 -0.00122 -0.00140 -0.00094 -0.00008 0.00008 0.00001 -0.00009 -0.00007 -0.00003 0.00001 -0.00002 0.00020 0.00006 -0.00003 0.00011 -0.00001 0.00005 0.00012 -0.00004 0.00007 0.00010 0.00005 0.00006 0.00005 0.00006 0.00002 0.00019 0.00002 0.00009 0.00009 0.00000 0.00005 0.00020 -0.00006 0.00002 0.00021 -0.00022 -0.00008 0.00015 -0.00009 -0.00012 0.00021 -0.00019 0.00021 0.00003 0.00013 0.00001 0.00043 -0.00023 -0.00002 -0.00028 0.00010 -0.00010 -0.00008 0.00009 -0.00006 0.00005 0.00007 -0.00014 -0.00017 0.00008 0.00013 0.00003 0.00006 -0.00020 0.00005 0.00007 -0.00001 0.00004 -0.00001 -0.00008 0.00005 -0.00003 -0.00002 0.00009 -0.00022 -0.00020 0.00022 -0.00004 0.00006 0.00019 0.00007 0.00020 -0.00025 -0.00054 -0.00014 0.00000 0.00022 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-0.00077 -0.00049 -0.00083 0.00021 0.00021 0.00032 0.00036 0.00036 0.00047 0.00040 0.00040 0.00051 0.00015 0.00026 0.00019 0.00026 0.00037 0.00030 0.00020 0.00031 0.00024 -0.00044 -0.00062 -0.00050 -0.00058 -0.00076 -0.00064 -0.00052 -0.00071 -0.00058 0.00165 0.00167 0.00129 0.00133 0.00135 0.00097 0.00151 0.00154 0.00116 -0.00319 -0.00372 -0.00268 -0.00233 -0.00286 -0.00182 2.80285 1.87182 2.38417 2.96081 2.91271 2.92795 2.09633 2.92044 2.89988 2.10112 2.91686 2.10235 2.92397 2.09669 2.09505 2.92462 2.09605 2.08886 2.92361 2.09226 2.09800 2.09212 2.09083 2.93219 2.09468 2.09218 2.89107 2.09580 2.08512 1.90115 1.94297 1.94048 1.86616 1.96345 1.86181 1.88351 1.94544 1.93325 1.84574 1.98332 1.91534 1.83216 1.84374 1.93341 1.90719 1.96851 1.90159 1.90779 1.93797 1.92622 1.91216 1.89708 1.92331 1.86573 1.96518 1.89120 1.90834 1.90870 1.91248 1.87572 1.93845 1.91913 1.90397 1.92356 1.91235 1.86480 1.94809 1.91287 1.90065 1.91987 1.91409 1.86637 1.94815 1.91858 1.90403 1.91552 1.91832 1.85699 2.15009 2.12224 2.01041 1.95440 1.89196 1.94821 1.87423 1.90329 1.88916 -3.07983 1.06642 -1.03644 -3.13936 -0.91270 1.06319 -0.93529 1.29137 -3.01592 1.11662 -2.93990 -0.96401 -1.15428 0.96002 3.08174 2.93754 -1.23135 0.89037 0.87558 2.98988 -1.17158 0.98022 -1.12468 3.10869 -3.11025 1.06804 -0.98178 -1.06113 3.11715 1.06734 0.91218 -1.20130 3.04241 -1.28716 2.88255 0.84308 2.95093 0.83744 -1.20202 -2.27678 0.89663 -0.07101 3.10241 2.02191 -1.08786 1.12055 -1.00926 -3.03928 -0.94192 -3.07174 1.18143 -3.06013 1.09324 -0.93678 -0.99642 -3.13027 1.11320 1.12563 -1.00822 -3.04794 -3.11837 1.03097 -1.00875 -0.93056 -3.06188 1.18516 1.17290 -0.95843 -2.99457 -3.05845 1.09341 -0.94273 0.96517 3.09246 -1.14273 3.09644 -1.05945 0.98855 -1.13951 0.98778 3.03578 0.88220 -1.18226 3.02179 3.01377 0.94932 -1.12982 -1.23288 2.98586 0.90672 2.28619 -1.92204 0.12126 -0.88667 1.18829 -3.05160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000022 0.006457 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.407091e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 5 28 11 4 5 6 13 7 11 14 10 15 8 16 17 9 18 19 9 20 21 22 23 12 24 25 12 26 27 1.4831 0.9905 1.2616 1.5667 1.5414 1.5494 1.1093 1.5455 1.5345 1.1119 1.5435 1.1125 1.5473 1.1095 1.1086 1.5476 1.1091 1.1053 1.5471 1.1071 1.1102 1.1071 1.1064 1.5515 1.1084 1.1071 1.5298 1.1091 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 5 4 4 4 5 5 6 3 3 3 7 7 11 1 1 1 3 3 10 3 3 3 8 8 16 4 4 4 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 5 5 5 12 12 24 2 2 4 10 10 10 11 11 26 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 28 5 6 13 6 13 13 7 11 14 11 14 14 3 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 4 12 12 11 26 27 26 27 27 108.9335 111.329 111.1833 106.9223 112.5046 106.6692 107.9069 111.4765 110.7925 105.7547 113.6338 109.7254 104.9521 105.6462 110.7909 109.2552 112.7865 108.9474 109.3106 111.0325 110.3636 109.5668 108.6879 110.2032 106.8969 112.5843 108.3608 109.3491 109.3574 109.5755 107.4762 111.0596 109.9694 109.09 110.2089 109.5672 106.8455 111.6174 109.6074 108.8964 110.0007 109.6689 106.9296 111.6378 109.9319 109.0769 109.7525 109.914 106.3872 123.1852 121.5778 115.2098 112.0302 108.4185 111.628 107.3528 109.0352 108.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 28 28 28 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 14 14 14 3 3 7 7 14 14 1 1 1 3 3 3 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 2 2 2 4 4 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 10 15 7 11 14 7 11 14 7 11 14 1 10 15 1 10 15 1 10 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 12 2 12 2 12 12 24 25 12 24 25 12 24 25 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 11 26 27 11 26 27 11 26 27 10 26 27 10 26 -176.6774 60.8731 -59.6119 -179.8785 -52.2741 60.9223 -53.5795 74.025 -172.7787 63.9746 -168.4209 -55.2246 -66.1549 55.0082 176.5719 168.2769 -70.56 51.0036 50.1471 171.3101 -67.1262 56.1576 -64.4324 178.1189 -178.195 61.215 -56.2337 -60.797 178.6131 61.1643 52.2581 -68.8258 174.308 -73.7969 165.1192 48.253 169.0681 47.9842 -68.8819 -130.5996 51.274 -4.1838 177.6898 115.6961 -62.4303 64.2597 -57.7859 -174.078 -53.9305 -175.9761 67.7318 -175.2882 62.6662 -53.626 -57.1027 -179.3629 63.7632 64.4731 -57.7871 -174.661 -178.6924 59.0474 -57.8266 -53.3259 -175.4478 67.8938 67.1869 -54.935 -171.5933 -175.2478 62.6303 -54.028 55.3252 177.2205 -65.4447 177.4462 -60.6584 56.6763 -65.2591 56.6363 173.9711 50.4517 -67.834 173.062 172.6005 54.3148 -64.7893 -70.7253 170.9889 51.8849 131.1718 -109.9116 7.1011 -50.6687 68.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,9,6,7,10,12,3,4,5,11,1,2/CRV:10.3,12.1/rA:28OO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731114 0.000000 2.408998 3.567781 0.000000 2.998427 2.428487 1.543281 0.000000 1.428705 4.103755 1.541045 2.553481 0.000000 3.767535 3.892342 1.538539 2.550634 2.546686 0.000000 4.405341 2.823977 2.549373 1.534632 3.919364 2.951371 0.000000 4.931408 4.190067 2.534123 2.973120 3.903998 1.525270 2.523898 0.000000 5.257537 3.265266 2.970205 2.557660 4.401598 2.517182 1.527150 1.523130 0.000000 2.413268 3.520545 2.556602 2.988976 1.530675 3.179535 4.404475 4.548745 4.792855 0.000000 3.505464 1.230077 2.525154 1.528921 2.916510 3.177162 2.551755 3.800289 3.222492 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2.173578 2.140696 1.109093 4.181739 2.633450 3.863195 4.322076 5.208522 4.916897 4.448552 6.397371 6.070186 6.231264 5.094090 2.469267 3.089981 0.000000 4.070679 2.553919 3.991005 3.516723 3.524112 4.513993 4.732193 5.542419 5.212377 2.210484 2.158421 1.103343 5.001714 3.795643 4.361427 3.889637 5.220194 5.620682 4.828695 6.152154 6.335980 6.235826 4.722777 2.582713 2.504134 1.792306 0.000000 0.990500 5.440982 3.284346 3.869306 2.033232 4.559997 5.309368 5.815371 6.174196 2.679131 4.198353 3.377321 3.430696 3.443668 2.387490 4.858640 4.677480 5.437486 5.937862 6.708191 5.926220 7.163269 6.457402 2.497511 3.653346 2.979915 4.270846 0.000000 1.3157114 0.8516229 0.6674014 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5296 LenP2D= 18738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.62D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.090086509378 -540.200011202787 -0.109924693409 -540.340965016543 -0.140953813756 -539.842938391839 0.498026624704 -540.340112017658 -0.497173625819 -540.397434165637 -0.057322147979 -540.397573518940 -0.000139353303 -540.397615571407 -0.000042052467 -540.397617935860 -0.000002364453 -540.397652595002 -0.000034659142 -540.397652836141 -0.000000241138 -540.397652796854 0.000000039287 -540.397652858087 -0.000000061234 -540.397652863265 -0.000000005177 -540.397652863500 -0.000000000235 -540.397652863535 -0.000000000035 -540.397652863518 0.000000000017 -540.397652864 17 5.383866390184e+02 -2.816476583157e+03 9.596974974750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.42619076e-01 -1.05574557e+00 2.88826882e-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 8 8 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 -0.001025413 0.002881461 -0.032235257 -0.027317702 0.035105287 0.013569663 0.006153998 -0.005165211 -0.000305592 -0.004787807 0.006116561 0.004320224 -0.010911485 0.001308199 0.013111088 0.002433358 -0.001778657 -0.001068764 -0.002307124 0.000585772 -0.002188596 -0.002992166 -0.001637801 0.002672089 -0.003564048 0.003157248 0.001199008 0.002031193 -0.004962489 0.003774614 0.018171824 -0.019351867 -0.016505232 -0.002446017 0.002721792 0.005002600 0.000474215 -0.005343401 -0.004044964 0.008102030 -0.001871442 -0.005037765 -0.003971102 -0.008776929 0.010306346 0.002078704 0.005625857 0.006102276 0.003618700 -0.006649287 0.002431138 -0.000661545 -0.005078647 -0.006150117 0.001488524 0.006124577 -0.001066901 -0.004354794 -0.002706491 0.005731186 -0.001575310 -0.006080913 -0.005584425 -0.007150988 0.001231962 -0.001859060 0.001349218 0.005312012 0.004202111 0.007745392 -0.003566999 0.003115555 -0.002024338 -0.000805263 0.006617708 0.004573795 -0.001148971 -0.006963689 0.000327440 0.006192277 0.001967085 0.016541447 -0.001438637 -0.001112329 0.035105287 0.008524639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.406343519586 -540.406372409005 -0.000028889418 -540.406372488763 -0.000000079759 -540.406372703477 -0.000000214713 -540.406372754068 -0.000000050592 -540.406372768851 -0.000000014782 -540.406372769379 -0.000000000528 -540.406372769411 -0.000000000032 -540.406372769416 -0.000000000005 -540.406372769 9 5.376466773597e+02 -2.800229092450e+03 9.520768785620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.765345 -18.747888 -9.979223 -9.957261 -9.911130 -9.907796 -9.902554 -9.902267 -9.894496 -9.887959 -9.883773 -9.879598 -0.942299 -0.931492 -0.767334 -0.723027 -0.680328 -0.671438 -0.634223 -0.568553 -0.554273 -0.517160 -0.511099 -0.460449 -0.439332 -0.424984 -0.421840 -0.414749 -0.401383 -0.374342 -0.367028 -0.360682 -0.349875 -0.342989 -0.329361 -0.322559 -0.315111 -0.305429 -0.299162 -0.291434 -0.281558 -0.268791 -0.258980 -0.254349 -0.226212 -0.188626 -0.058604 0.033788 0.080474 0.086666 0.094504 0.105489 0.112805 0.116276 0.117667 0.125451 0.137684 0.153387 0.158936 0.166240 0.170894 0.172884 0.180422 0.184415 0.190855 0.197591 0.200965 0.203955 0.211207 0.217368 0.224379 0.238983 0.242308 0.247321 0.259432 0.275540 0.286027 0.306189 0.307493 0.330079 0.334986 0.337470 0.350735 0.352340 0.374677 0.385830 0.400583 0.411353 0.422010 0.427945 0.441315 0.458284 0.479231 0.480761 0.487913 0.498681 0.511893 0.527702 0.545862 0.548947 0.573373 0.598788 0.622691 0.684869 0.691807 0.742250 0.749360 0.769733 0.797428 0.808920 0.845425 0.866693 0.887943 0.899979 0.924804 0.950656 0.971173 0.981243 1.000895 1.026973 1.050453 1.060879 1.073246 1.095264 1.126610 1.133039 1.150124 1.168495 1.194641 1.203284 1.207451 1.216821 1.293956 1.323867 1.383514 1.396427 1.453220 1.470762 1.680725 1.748144 22.407492 22.521473 22.566978 22.614856 22.621249 22.654763 22.659206 22.682962 22.691675 22.710973 41.513552 41.556764 29.118416 29.116922 15.956324 15.959972 15.957190 15.957433 15.955539 15.956277 15.957510 15.958305 15.957736 15.958165 2.626854 2.517044 1.412520 1.395423 1.493902 1.431168 1.559669 1.437150 1.425467 1.461934 1.287945 1.458317 1.171488 1.013336 1.374082 1.150576 1.223655 1.273528 1.375531 1.319662 1.556938 1.246495 1.264026 1.365840 1.369701 1.683718 1.312222 1.529636 1.616171 1.320332 1.422899 1.460425 2.187462 2.268432 2.026782 1.469637 1.171322 1.287110 1.323054 1.144237 1.139073 1.157607 1.210690 1.331492 1.259714 1.254442 1.154849 1.305340 1.437133 1.375228 1.528256 1.234865 1.288818 1.384754 1.240681 1.483028 1.349440 1.514284 1.336983 1.333343 1.465345 1.539464 1.491009 1.323425 1.525810 1.372707 1.432727 1.456277 1.598444 1.789260 1.829319 1.824987 1.657726 2.229520 2.214641 2.007860 1.960229 2.455220 1.904779 2.182805 2.324446 2.375576 2.481648 2.382422 2.523826 2.452982 2.055964 2.114040 2.195104 1.898469 2.003952 2.306431 2.265653 1.914992 2.169090 1.859757 2.648744 2.179575 2.781645 2.851618 2.889513 2.790772 2.988134 3.019905 2.938633 3.065691 2.937684 3.011818 3.063923 3.121277 2.937548 2.670417 2.619409 2.733943 2.683587 2.742587 2.807200 2.758079 2.737560 2.736996 2.745621 2.949125 2.929606 2.794195 3.025806 3.043560 5.009375 4.932146 57.422385 57.411755 57.416448 57.407095 57.410175 57.393291 57.377472 57.368414 57.390502 57.389515 105.848718 105.843547 5.376466773597D+02 PT1049.300S Thu May 4 22:43:18 2017 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 O O 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 -0.430524 -0.183267 -0.058393 -0.199011 -0.164217 -0.486489 -0.455991 -0.402186 -0.426150 -0.513821 0.132190 -0.506263 0.233967 0.269269 0.217826 0.216957 0.205803 0.202314 0.227988 0.205124 0.197161 0.201707 0.240048 0.217947 0.232222 0.242843 0.243755 0.339193 0.00000 -9.90780 -9.90255 -9.90227 -9.89450 -9.88796 -9.88377 -9.87960 -0.94230 -0.93149 -0.76733 -0.72303 -0.68033 -0.67144 -0.63422 -0.56855 -0.55427 -0.51716 -0.51110 -0.46045 -0.43933 -0.42498 -0.42184 -0.41475 -0.40138 -0.37434 -0.36703 -0.36068 -0.34987 -0.34299 -0.32936 -0.32256 -0.31511 -0.30543 -0.29916 -0.29143 -0.28156 -0.26879 -0.25898 -0.25435 -0.22621 -0.18863 -0.05860 0.03379 0.08047 0.08667 0.09450 0.10549 0.11280 0.11628 0.11767 0.12545 0.13768 0.15339 0.15894 0.16624 0.17089 0.17288 0.18042 0.18441 0.19085 0.19759 0.20096 0.20396 0.21121 0.21737 0.22438 0.23898 0.24231 0.24732 0.25943 0.27554 0.28603 0.30619 0.30749 0.33008 0.33499 0.33747 0.35073 0.35234 0.37468 0.38583 0.40058 0.41135 0.42201 0.42794 0.44131 0.45828 0.47923 0.48076 0.48791 0.49868 0.51189 0.52770 0.54586 0.54895 0.57337 0.59879 0.62269 0.68487 0.69181 0.74225 0.74936 0.76973 0.79743 0.80892 0.84542 0.86669 0.88794 0.89998 0.92480 0.95066 0.97117 0.98124 1.00089 1.02697 1.05045 1.06088 1.07325 1.09526 1.12661 1.13304 1.15012 1.16850 1.19464 1.20328 1.20745 1.21682 1.29396 1.32387 1.38351 1.39643 1.45322 1.47076 1.68072 1.74814 22.40749 22.52147 22.56698 22.61486 22.62125 22.65476 22.65921 22.68296 22.69167 22.71097 41.51355 41.55676 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 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0.07790 -0.15319 -0.05924 0.32781 0.04427 -0.19770 0.34843 0.38995 0.46780 -0.70206 0.46197 -0.01726 -0.15068 0.22277 0.28755 -0.93899 0.32113 -0.02927 0.14765 -1.55911 -0.06053 0.53262 0.05053 0.07156 -0.07509 0.29186 0.28776 0.09328 0.06324 0.11475 0.08126 -0.02661 -0.04203 0.03824 0.10962 0.12877 -0.20737 -0.24758 0.17282 0.38016 0.17656 -0.16847 0.10940 -0.00121 0.12946 -0.01906 0.02528 0.02627 0.03109 0.00269 -0.01035 0.01885 -0.02148 -0.02595 0.01889 -0.02192 -0.00210 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13236 0.85945 0.94362 0.92789 1.00628 1.34719 1.07980 0.23672 0.53433 0.38940 1.13254 0.85915 0.97715 0.86035 1.23849 1.07616 1.05193 0.37194 0.27843 0.36027 1.17433 0.81404 0.72168 0.59212 0.85685 0.87250 0.88844 -0.02140 0.08904 0.06873 1.17429 0.81402 0.71938 0.62506 0.89312 0.84966 0.89541 0.04527 0.03657 0.12867 1.17448 0.81401 0.73834 0.61185 0.86122 0.92463 0.74346 0.09324 0.16961 0.01711 1.17429 0.81420 0.72012 0.64605 0.86650 0.91679 0.87579 0.09314 0.21074 0.15206 1.17428 0.81422 0.72062 0.65921 0.84637 0.93046 0.88440 0.06368 0.20022 0.15540 1.17430 0.81424 0.72260 0.63027 0.86128 0.88126 0.90947 0.09579 0.12265 0.17717 1.17428 0.81427 0.72182 0.63065 0.89811 0.87552 0.88530 0.16357 0.11555 0.14016 1.17430 0.81421 0.72445 0.63270 0.91244 0.84673 0.90138 0.23194 0.03417 0.20835 1.17471 0.81379 0.79258 0.37730 0.88710 0.81854 0.72174 0.05556 0.08589 0.13208 1.17425 0.81415 0.72405 0.65601 0.87617 0.88842 0.92039 0.11993 0.12322 0.19832 0.51411 0.25282 0.50729 0.22768 0.51758 0.27286 0.51491 0.27525 0.51483 0.28814 0.51379 0.28826 0.51161 0.26660 0.51490 0.28494 0.51355 0.29633 0.51539 0.28742 0.51252 0.24903 0.51352 0.27334 0.51252 0.25898 0.50552 0.26362 0.50968 0.24932 0.49009 0.17277 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 O O 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 -0.457038 -0.206408 -0.056322 -0.181461 -0.147950 -0.469664 -0.448864 -0.389030 -0.419240 -0.480657 0.140710 -0.494912 0.233071 0.265032 0.209561 0.209834 0.197033 0.197954 0.221789 0.200161 0.190117 0.197187 0.238446 0.213148 0.228501 0.230858 0.241004 0.337140 0.00000 9.45448066e-01 -1.13084263e+00 2.44880199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4031 -2.8743 0.6224 3.7979 -63.8813 -80.8804 -74.0956 1.8963 2.7504 -3.8913 9.0711 -7.9280 -1.1432 1.8963 2.7504 -3.8913 42.1094 -18.9850 -0.5345 12.7754 -5.3589 -3.4896 -1.7300 6.3786 -5.6728 -0.8497 -1237.5817 -840.2342 -391.9215 -51.6564 -32.1266 5.5176 -14.7004 -2.5377 1.2522 -346.2357 -294.7145 -196.1305 6.0474 6.0582 5.9980 0 -540.4063728 3.635E-9 4.246E-5 6.7441719,-5.8942653,-0.8499066,1.4098401,2.0448427,-2.8931097 C01 [X(C10H16O2)] 0.9454481 -1.1308426 0.2448802 @ -0.000117617 0.000090113 0.000059420 -0.000057785 0.000031412 0.000019742 -0.000021085 0.000052901 -0.000049750 0.000012521 -0.000121543 -0.000036267 0.000052234 -0.000026027 -0.000131816 -0.000015003 0.000045161 -0.000004103 -0.000053250 -0.000034089 0.000066863 0.000012284 0.000005790 -0.000010362 0.000022829 0.000032302 -0.000019533 -0.000017369 -0.000056980 0.000038033 -0.000007463 0.000043956 0.000041528 0.000053032 0.000096517 -0.000059371 0.000002945 -0.000025902 -0.000016693 0.000040687 0.000000731 -0.000021545 0.000009864 -0.000038717 0.000082336 0.000011515 0.000029881 0.000026129 0.000014639 -0.000052885 0.000010057 0.000001146 -0.000039257 -0.000042910 0.000023494 0.000044413 -0.000020787 -0.000003962 -0.000005507 0.000047269 -0.000013480 -0.000027228 -0.000022086 -0.000032646 -0.000001161 -0.000028025 0.000003954 0.000021898 0.000022298 0.000029400 -0.000008366 -0.000000740 -0.000025871 0.000008267 0.000025493 0.000011202 -0.000046691 -0.000017258 0.000019423 0.000032899 0.000026961 0.000044363 -0.000051889 0.000015118 152.1058 AuxInfo=1/0/N:8,9,6,7,10,12,3,4,5,11,1,2/CRV:10.3,12.1/rA:28OO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036653 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,9,6,7,10,12,3,4,5,11,1,2/CRV:10.3,12.1/rA:28OO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12159.inp" -scrdir="/scratch/" chk=000036653-Freq.chk nprocshared=8 mem=31GB #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 000036653 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000127 0.000044 0.012569 0.002549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.0991365683 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:8,9,6,7,10,12,3,4,5,11,1,2/CRV:10.3,12.1/rA:28OO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788113 0.000000 2.410122 3.606628 0.000000 2.964893 2.462843 1.566680 0.000000 1.483115 4.164239 1.541414 2.566544 0.000000 3.809909 3.883213 1.549416 2.570894 2.570005 0.000000 4.353846 2.868651 2.572126 1.545454 3.938634 2.989533 0.000000 4.949416 4.188335 2.552563 3.000551 3.935248 1.547276 2.559835 0.000000 5.252779 3.259466 2.996593 2.573072 4.439474 2.551043 1.547633 1.547072 0.000000 2.491449 3.597960 2.569323 3.018611 1.543539 3.191164 4.457787 4.590514 4.854197 0.000000 3.529327 1.261643 2.552615 1.534465 2.956118 3.184342 2.577671 3.821735 3.238338 2.554986 0.000000 3.040713 2.439987 3.007369 2.587412 2.560389 3.780440 3.963344 4.846649 4.602187 1.551457 1.529830 0.000000 2.515873 4.509387 1.109302 2.167202 2.141835 2.165222 2.807873 2.773865 3.347341 3.490444 3.477465 3.961512 0.000000 2.555720 3.092262 2.153297 1.111872 2.759422 3.492453 2.187376 3.956407 3.521344 3.332304 2.114532 2.794442 2.403840 0.000000 2.127295 5.113524 2.174184 3.523562 1.112456 2.736598 4.739792 4.179121 5.011627 2.180764 3.963978 3.516758 2.509822 3.778604 0.000000 4.216947 3.406104 2.197280 2.857000 2.839253 1.109488 3.384434 2.173735 2.815381 2.880498 2.896304 3.387104 3.094211 3.865600 3.079390 0.000000 4.054733 4.928215 2.186356 3.529804 2.787286 1.108583 4.001806 2.192661 3.514324 3.559685 4.161229 4.496516 2.501469 4.317502 2.489886 1.781824 0.000000 4.450061 3.931051 2.866701 2.167586 4.266265 3.431064 1.109112 2.858806 2.182474 5.088025 3.499216 4.742652 2.652509 2.425278 4.973259 4.092330 4.272161 0.000000 5.023627 2.644324 3.523546 2.177624 4.736294 3.974292 1.105302 3.511156 2.182460 5.028872 2.737931 4.207974 3.824609 2.574213 5.640633 4.178670 5.031745 1.785532 0.000000 5.897783 4.803346 3.513032 4.010946 4.749811 2.188573 3.519190 1.107127 2.191466 5.255751 4.609600 5.588743 3.783869 5.017603 4.846426 2.494753 2.525760 3.863787 4.349197 0.000000 5.032402 5.019847 2.816729 3.397113 4.231035 2.179475 2.846025 1.110166 2.185481 5.184522 4.527737 5.519837 2.579080 4.143560 4.377334 3.087876 2.505881 2.697640 3.858951 1.780608 0.000000 6.214582 4.087855 3.992135 3.521926 5.483266 3.510942 2.184177 2.188744 1.107056 5.958342 4.230143 5.654091 4.154127 4.343062 6.018528 3.826910 4.355683 2.481516 2.532818 2.535759 2.501629 0.000000 5.608204 2.660055 3.424935 2.873155 4.663991 2.836891 2.174480 2.183986 1.106396 4.721388 2.974284 4.328563 4.049888 3.903890 5.278590 2.649758 3.843858 3.086585 2.465982 2.504877 3.097934 1.778490 0.000000 2.731281 4.506989 3.521672 4.010940 2.185789 4.188511 5.501117 5.642656 5.959243 1.108441 3.504725 2.190441 4.306925 4.130805 2.534607 3.886615 4.383174 6.075305 6.036613 6.282078 6.182966 7.062101 5.820255 0.000000 3.437569 3.694924 2.872142 3.464498 2.173744 2.913050 4.697253 4.333074 4.736120 1.107085 2.895149 2.191509 3.875816 4.053684 2.462055 2.304850 3.189693 5.422411 5.309272 4.787918 5.068624 5.832721 4.459632 1.773892 0.000000 2.750940 3.067222 3.432748 2.877497 2.851782 4.522876 4.296505 5.543603 5.229078 2.173578 2.140697 1.109093 4.181739 2.633451 3.863195 4.322076 5.208523 4.916898 4.448552 6.397371 6.070186 6.231264 5.094090 2.469267 3.089981 0.000000 4.070679 2.553919 3.991005 3.516723 3.524112 4.513993 4.732193 5.542419 5.212376 2.210484 2.158420 1.103342 5.001713 3.795643 4.361426 3.889637 5.220194 5.620682 4.828694 6.152154 6.335980 6.235825 4.722776 2.582713 2.504134 1.792305 0.000000 0.990500 5.440982 3.284346 3.869306 2.033232 4.559997 5.309367 5.815370 6.174195 2.679130 4.198353 3.377321 3.430695 3.443668 2.387490 4.858639 4.677480 5.437485 5.937861 6.708191 5.926220 7.163268 6.457401 2.497512 3.653346 2.979915 4.270846 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:8,9,6,7,10,12,3,4,5,11,1,2/CRV:10.3,12.1/rA:28OO1CCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s7s8;s5;s2s4;s10s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3157112 0.8516228 0.6674014 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= 5460 NPrTT= 27328 LenC2= 5296 LenP2D= 18738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.62D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.114996309796 -540.216640461746 -0.101644151950 -540.332347118187 -0.115706656441 -539.631580014417 0.700767103770 -540.323154985461 -0.691574971044 -540.406178653162 -0.083023667702 -540.406227090873 -0.000048437711 -540.406313634480 -0.000086543607 -540.406318670168 -0.000005035688 -540.406375764724 -0.000057094556 -540.406375960497 -0.000000195773 -540.406375865842 0.000000094655 -540.406376037597 -0.000000171755 -540.406376042699 -0.000000005102 -540.406376042836 -0.000000000137 -540.406376042832 0.000000000005 -540.406376042846 -0.000000000015 -540.406376043 17 5.376466704406e+02 -2.800229015822e+03 9.520768327700e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 4160749568 MDV= 4093048261 LenX= 4093048261 LenY= 4093024716 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409899. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.07D+02 2.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 2.00D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.77D-02 1.31D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 7.26D-06 3.07D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.58D-10 1.76D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.59D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.097 2.444 103.420 1.105 0.057 92.388 178.635 15.536 178.983 -4.998 -9.850 162.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.300S Thu May 4 22:45:17 2017 -18.76535 -18.74789 -9.97922 -9.95726 -9.91113 -9.90780 -9.90255 -9.90227 -9.89450 -9.88796 -9.88377 -9.87960 -0.94230 -0.93149 -0.76733 -0.72303 -0.68033 -0.67144 -0.63422 -0.56855 -0.55427 -0.51716 -0.51110 -0.46045 -0.43933 -0.42498 -0.42184 -0.41475 -0.40138 -0.37434 -0.36703 -0.36068 -0.34988 -0.34299 -0.32936 -0.32256 -0.31511 -0.30543 -0.29916 -0.29143 -0.28156 -0.26879 -0.25898 -0.25435 -0.22621 -0.18863 -0.05861 0.03379 0.08047 0.08666 0.09450 0.10549 0.11280 0.11628 0.11767 0.12545 0.13768 0.15339 0.15894 0.16624 0.17089 0.17288 0.18042 0.18441 0.19085 0.19759 0.20096 0.20396 0.21121 0.21737 0.22438 0.23898 0.24231 0.24732 0.25943 0.27554 0.28602 0.30619 0.30749 0.33008 0.33498 0.33747 0.35073 0.35234 0.37468 0.38583 0.40058 0.41135 0.42201 0.42794 0.44131 0.45829 0.47923 0.48076 0.48791 0.49868 0.51189 0.52770 0.54587 0.54895 0.57337 0.59879 0.62269 0.68487 0.69180 0.74225 0.74937 0.76973 0.79743 0.80892 0.84543 0.86669 0.88794 0.89998 0.92480 0.95066 0.97117 0.98124 1.00089 1.02697 1.05045 1.06088 1.07325 1.09526 1.12661 1.13304 1.15012 1.16849 1.19464 1.20328 1.20745 1.21682 1.29395 1.32386 1.38351 1.39643 1.45322 1.47076 1.68072 1.74814 22.40749 22.52147 22.56698 22.61486 22.62125 22.65476 22.65921 22.68296 22.69167 22.71097 41.51355 41.55676 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 O O 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 -0.457041 -0.206405 -0.056271 -0.181438 -0.147974 -0.469684 -0.448875 -0.389049 -0.419235 -0.480653 0.140672 -0.494902 0.233066 0.265029 0.209567 0.209835 0.197031 0.197956 0.221793 0.200166 0.190124 0.197191 0.238451 0.213147 0.228500 0.230854 0.241005 0.337140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.119901 -0.206405 0.176795 0.083591 0.061594 -0.062818 -0.029126 0.001240 0.016407 -0.039006 0.140672 -0.023042 0.00000 -9.63635932e-01 -1.11099670e+00 -2.64097327e-01 1.19097348e+02 2.44352435e+00 1.03420049e+02 1.10500821e+00 5.70681636e-02 9.23880083e+01 -14.3769 -9.1825 0.0009 0.0010 0.0012 18.3123 76.1227 101.9958 149.4001 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 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 76.0482 101.9206 149.3929 175.9153 207.1443 257.9948 295.0963 308.4766 333.1946 358.7270 401.5652 434.8590 451.7354 488.9713 514.7052 581.4189 623.5243 696.2853 766.0410 778.7660 823.3572 826.7073 848.8749 875.9105 903.4633 927.6282 941.4856 976.2872 997.5019 1020.2629 1052.4384 1062.1518 1086.3910 1104.4934 1108.2426 1119.4092 1137.6152 1151.5586 1167.6937 1215.3367 1222.8535 1230.2247 1256.5388 1274.7908 1279.8505 1294.1102 1304.3467 1323.9626 1335.3958 1341.8547 1343.5263 1349.3427 1351.9188 1368.6713 1381.2341 1437.2752 1454.8644 1463.0243 1469.6613 1471.3195 1476.8606 1622.0170 2944.6438 2958.2310 2961.6081 2965.0460 2979.0942 2981.4084 2985.3458 2989.5243 2991.2598 3021.1670 3031.6058 3036.0387 3046.8264 3057.7324 3076.3319 3562.6944 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5.4821 5.5135 5.5722 5.5781 5.6217 5.6681 5.6092 5.9050 5.9558 5.9706 6.0034 6.0706 6.1227 7.9731 4.3760 0.8739 0.5842 4.8373 5.2749 1.6930 126.0092 24.8874 1.3418 1.0958 1.7273 4.7952 7.5935 0.4981 0.5131 10.9047 4.3876 0.7301 1.1829 2.5410 16.2036 1.1017 2.8355 17.8669 13.0026 24.2894 23.1534 9.0566 8.6500 11.7870 0.8948 4.8945 13.7332 9.4192 9.5161 32.2614 11.5335 7.7780 14.8346 8.1060 6.4714 16.1288 6.0650 2.0675 8.1609 1.8441 16.5665 14.6407 0.3245 2.9080 1.9048 0.0685 0.8182 4.9660 8.4700 15.5592 11.3803 7.2287 9.0716 20.8389 11.8134 134.6125 38.9362 13.7103 35.3072 31.6682 9.7470 56.7054 50.3767 22.2586 30.8480 79.0894 35.9503 47.6300 34.2175 50.7196 19.4399 2.3320 8 8 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 -0.01 0.17 0.02 -0.12 0.21 0.37 0.01 -0.04 0.03 0.02 -0.02 -0.03 0.01 -0.03 0.04 -0.02 -0.13 0.04 0.04 0.01 -0.10 0.00 -0.07 -0.02 -0.02 -0.02 -0.14 0.08 -0.11 -0.10 -0.02 0.02 0.04 0.05 -0.07 -0.20 0.00 -0.01 0.07 0.07 -0.01 0.00 -0.03 -0.08 0.15 -0.05 -0.20 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