Gaussian 09 GINC-KIMIK2030 CBGUSER 000237321 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12036.inp" -scrdir="/scratch/" chk=000237321.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 000237321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 6 9 5 10 7 11 8 20 6 7 12 8 13 9 14 10 15 16 17 18 19 21 22 23 1.4379 1.4545 1.4388 1.4536 1.4377 1.4421 1.4318 0.9801 1.5424 1.5512 1.1065 1.552 1.1062 1.5364 1.1083 1.5358 1.1095 1.1069 1.1 1.1071 1.1001 1.0941 1.0973 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 7 8 2 2 2 6 6 7 1 1 1 5 5 8 3 3 3 5 5 9 4 4 4 6 6 10 1 1 1 7 7 16 2 2 2 8 8 18 3 3 3 21 21 22 1 2 3 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 11 11 11 9 10 11 20 6 7 12 7 12 12 5 8 13 8 13 13 5 9 14 9 14 14 6 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 21 22 23 22 23 23 110.8075 110.8857 114.2111 110.4038 108.3507 109.6414 105.1237 105.4506 115.5452 112.6364 108.4357 109.3973 105.1716 105.4171 115.5067 112.8012 110.286 104.6431 110.7136 105.6341 111.3823 113.8714 110.6409 105.4655 109.5379 105.6663 111.4291 113.8982 108.4915 104.854 106.2252 112.2421 113.5325 110.9062 108.461 104.9679 106.2478 112.0824 113.5547 110.9539 110.9326 102.3653 110.2954 110.8773 111.1685 110.8922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 10 10 10 5 5 5 11 11 11 7 7 7 20 20 20 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 5 5 5 13 13 13 3 3 3 5 5 5 14 14 14 4 4 4 6 6 6 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 9 9 9 5 5 5 10 10 10 7 7 7 11 11 11 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 8 13 7 16 17 6 7 12 8 18 19 5 9 14 21 22 23 6 10 15 1 8 13 1 8 13 1 8 13 3 9 14 3 9 14 3 9 14 4 10 15 4 10 15 4 10 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 11.1919 -103.2934 135.2958 -7.348 -127.4555 115.0495 11.2976 -103.3102 135.3724 -7.2397 -127.207 115.1805 84.731 -162.0942 -39.0026 -58.1371 -176.462 65.4829 73.9508 -172.2446 -49.2748 -127.6996 -10.6297 114.6091 -10.3705 106.6994 -128.0618 114.7066 -128.2235 -2.9846 -125.1847 122.2765 -1.8393 118.3623 5.8235 -118.2923 -8.507 -121.0458 114.8384 -123.7542 122.5684 -1.6301 119.8299 6.1525 -118.046 -7.0747 -120.7521 115.0494 -115.9107 -0.5188 126.2502 0.5275 115.9194 -117.3117 123.0653 -121.5428 5.2261 -116.9718 -1.5497 125.1677 0.2515 115.6736 -117.609 122.8873 -121.6907 5.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3930 LenP2D= 13965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.07D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00336 0.00476 0.00577 0.01055 0.01227 0.02462 0.02833 0.03654 0.03752 0.04775 0.05033 0.05133 0.05321 0.05761 0.05818 0.06040 0.06211 0.06539 0.06652 0.07262 0.07954 0.09569 0.09585 0.09820 0.10516 0.10615 0.11155 0.11182 0.12585 0.13309 0.15730 0.16019 0.16091 0.16554 0.17689 0.18469 0.20874 0.23451 0.25638 0.26525 0.26839 0.27796 0.30401 0.32662 0.32781 0.32920 0.32927 0.32957 0.33019 0.33588 0.33689 0.34014 0.34098 0.34350 0.35604 0.35736 0.37549 0.38242 0.39579 0.40758 0.43736 0.51000 RFO step: Lambda=-1.10852452D-07. 1 2 0.00076789 0.00000056 0.00000145 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.80005 2.80682 2.80310 2.80745 2.77517 2.76762 2.78124 1.87217 2.91886 2.93022 2.08343 2.92759 2.08701 2.90001 2.09577 2.89669 2.09156 2.08199 2.09266 2.08188 2.09257 2.09624 2.08106 2.09835 1.90164 1.90111 1.97711 1.90472 1.86223 1.91345 1.88979 1.82522 1.98971 1.97913 1.86431 1.91461 1.88919 1.82457 1.99203 1.97519 1.94525 1.88150 1.93564 1.79616 1.93129 1.96960 1.93948 1.87198 1.94851 1.79641 1.93263 1.96885 1.86344 1.88459 1.91001 1.94567 1.93202 1.92620 1.86118 1.88409 1.91315 1.94615 1.93073 1.92665 1.96149 1.84761 1.94031 1.90478 1.89769 1.91094 -0.04464 -2.01258 2.10778 -0.30188 -2.39606 1.78990 -0.04106 -2.00814 2.10769 -0.30959 -2.40284 1.78105 1.41022 -2.91414 -0.74990 -1.11793 3.08744 1.01374 1.16277 3.11380 -1.00429 -1.66014 0.36868 2.53582 0.36676 2.39559 -1.72046 2.53789 -1.71647 0.45067 -2.81404 1.45705 -0.65146 1.47811 -0.53398 -2.64249 -0.69975 -2.71184 1.46283 -2.83230 1.45219 -0.65625 1.45727 -0.54143 -2.64987 -0.72061 -2.71931 1.45543 -1.53984 0.51457 2.66581 0.51770 2.57211 -1.55984 2.59979 -1.62899 0.52225 -1.52017 0.53254 2.68377 0.52692 2.57963 -1.55233 2.61039 -1.62008 0.53115 0.00003 0.00009 0.00006 0.00005 -0.00003 -0.00001 -0.00003 -0.00003 -0.00007 0.00006 -0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00033 0.00014 0.00019 -0.00014 0.00003 0.00013 -0.00002 -0.00058 0.00030 0.00000 0.00022 0.00003 -0.00005 -0.00006 0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00046 -0.00001 0.00001 -0.00007 -0.00003 0.00012 0.00022 -0.00024 0.00004 -0.00023 0.00008 0.00024 -0.00009 -0.00006 -0.00010 -0.00005 0.00001 -0.00001 -0.00007 0.00022 0.00029 0.00025 -0.00014 -0.00008 -0.00024 -0.00006 -0.00003 -0.00006 -0.00008 0.00003 0.00017 -0.00004 0.00013 -0.00012 -0.00008 0.00013 0.00007 -0.00014 0.00000 0.00001 0.00002 0.00008 -0.00016 0.00004 -0.00069 -0.00089 -0.00073 0.00074 0.00075 0.00088 -0.00067 -0.00078 -0.00041 0.00083 0.00067 0.00096 0.00051 0.00041 0.00066 -0.00143 -0.00155 -0.00162 -0.00115 -0.00097 -0.00096 0.00037 0.00024 0.00029 0.00035 0.00023 0.00027 0.00026 0.00014 0.00019 0.00000 0.00011 -0.00011 -0.00005 0.00006 -0.00016 -0.00025 -0.00014 -0.00036 0.00070 0.00033 0.00056 0.00063 0.00027 0.00050 0.00061 0.00024 0.00047 -0.00044 -0.00052 -0.00042 -0.00058 -0.00066 -0.00056 -0.00056 -0.00063 -0.00054 -0.00115 -0.00115 -0.00118 -0.00075 -0.00075 -0.00078 -0.00111 -0.00111 -0.00114 0.00010 0.00010 0.00011 0.00008 -0.00003 -0.00010 -0.00020 -0.00002 -0.00007 -0.00004 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00004 0.00005 -0.00009 0.00007 -0.00009 0.00013 0.00012 -0.00009 0.00004 -0.00011 0.00000 -0.00023 0.00010 0.00006 0.00001 0.00005 -0.00006 0.00022 0.00010 0.00004 -0.00014 -0.00016 0.00003 -0.00007 0.00006 0.00003 -0.00010 0.00005 0.00000 -0.00006 -0.00021 0.00012 0.00006 0.00008 0.00002 0.00008 -0.00007 -0.00007 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00080 -0.00075 -0.00074 0.00062 0.00051 0.00057 -0.00055 -0.00047 -0.00049 0.00055 0.00058 0.00053 0.00035 0.00048 0.00050 -0.00009 -0.00008 -0.00007 -0.00109 -0.00108 -0.00102 0.00060 0.00036 0.00047 0.00068 0.00044 0.00055 0.00050 0.00026 0.00037 -0.00016 -0.00041 -0.00017 -0.00007 -0.00032 -0.00009 0.00001 -0.00024 0.00000 -0.00020 -0.00014 -0.00017 -0.00012 -0.00006 -0.00009 -0.00019 -0.00014 -0.00017 -0.00020 -0.00021 0.00002 -0.00016 -0.00016 0.00007 -0.00038 -0.00039 -0.00016 -0.00033 -0.00026 -0.00025 -0.00031 -0.00024 -0.00024 -0.00039 -0.00032 -0.00032 0.00006 0.00043 0.00025 0.00026 -0.00017 -0.00007 -0.00007 -0.00004 -0.00064 0.00027 0.00000 0.00017 0.00003 -0.00002 -0.00008 0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00037 0.00006 -0.00007 0.00007 0.00009 0.00003 0.00026 -0.00036 0.00004 -0.00046 0.00019 0.00030 -0.00008 -0.00001 -0.00016 0.00017 0.00011 0.00003 -0.00021 0.00006 0.00032 0.00017 -0.00007 -0.00004 -0.00034 -0.00001 -0.00003 -0.00013 -0.00029 0.00015 0.00023 0.00004 0.00015 -0.00005 -0.00015 0.00006 0.00008 -0.00010 -0.00002 0.00002 0.00003 0.00008 -0.00013 0.00003 -0.00149 -0.00164 -0.00146 0.00136 0.00126 0.00146 -0.00122 -0.00125 -0.00091 0.00138 0.00125 0.00148 0.00085 0.00090 0.00117 -0.00153 -0.00162 -0.00169 -0.00225 -0.00204 -0.00198 0.00097 0.00060 0.00076 0.00103 0.00066 0.00082 0.00076 0.00039 0.00055 -0.00015 -0.00030 -0.00029 -0.00012 -0.00026 -0.00025 -0.00024 -0.00038 -0.00037 0.00051 0.00019 0.00040 0.00052 0.00020 0.00041 0.00041 0.00010 0.00030 -0.00064 -0.00073 -0.00040 -0.00074 -0.00082 -0.00050 -0.00094 -0.00103 -0.00070 -0.00148 -0.00141 -0.00143 -0.00106 -0.00100 -0.00102 -0.00150 -0.00144 -0.00146 2.80011 2.80725 2.80334 2.80772 2.77499 2.76755 2.78117 1.87213 2.91821 2.93048 2.08344 2.92776 2.08704 2.89998 2.09569 2.89671 2.09154 2.08196 2.09262 2.08188 2.09254 2.09626 2.08102 2.09834 1.90166 1.90114 1.97748 1.90479 1.86216 1.91352 1.88987 1.82526 1.98996 1.97877 1.86435 1.91414 1.88937 1.82487 1.99195 1.97518 1.94509 1.88167 1.93575 1.79619 1.93108 1.96966 1.93980 1.87215 1.94844 1.79637 1.93229 1.96884 1.86341 1.88446 1.90972 1.94582 1.93225 1.92624 1.86134 1.88404 1.91300 1.94620 1.93081 1.92656 1.96148 1.84764 1.94034 1.90486 1.89756 1.91097 -0.04613 -2.01422 2.10632 -0.30052 -2.39480 1.79135 -0.04228 -2.00939 2.10678 -0.30822 -2.40159 1.78253 1.41107 -2.91324 -0.74874 -1.11946 3.08581 1.01205 1.16053 3.11176 -1.00627 -1.65917 0.36928 2.53658 0.36779 2.39625 -1.71964 2.53865 -1.71608 0.45122 -2.81420 1.45676 -0.65174 1.47799 -0.53424 -2.64274 -0.69999 -2.71222 1.46246 -2.83179 1.45238 -0.65586 1.45779 -0.54122 -2.64946 -0.72020 -2.71922 1.45573 -1.54048 0.51385 2.66541 0.51696 2.57128 -1.56034 2.59885 -1.63002 0.52155 -1.52165 0.53113 2.68234 0.52586 2.57863 -1.55335 2.60889 -1.62152 0.52969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.003628 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327087e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 6 9 5 10 7 11 8 20 6 7 12 8 13 9 14 10 15 16 17 18 19 21 22 23 1.4817 1.4853 1.4833 1.4856 1.4686 1.4646 1.4718 0.9907 1.5446 1.5506 1.1025 1.5492 1.1044 1.5346 1.109 1.5329 1.1068 1.1017 1.1074 1.1017 1.1073 1.1093 1.1012 1.1104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 7 8 2 2 2 6 6 7 1 1 1 5 5 8 3 3 3 5 5 9 4 4 4 6 6 10 1 1 1 7 7 16 2 2 2 8 8 18 3 3 3 21 21 22 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 10 10 10 5 5 5 11 11 11 7 7 7 20 20 20 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 5 5 5 13 13 13 3 3 3 5 5 5 14 14 14 4 4 4 6 6 6 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 9 9 9 5 5 5 10 10 10 7 7 7 11 11 11 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 8 13 7 16 17 6 7 12 8 18 19 5 9 14 21 22 23 6 10 15 1 8 13 1 8 13 1 8 13 3 9 14 3 9 14 3 9 14 4 10 15 4 10 15 4 10 15 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 -2.5577 -115.3125 120.7671 -17.2964 -137.2843 102.5536 -2.3523 -115.058 120.7616 -17.7384 -137.6724 102.0468 80.7995 -166.9678 -42.9663 -64.0528 176.8971 58.0831 66.622 178.4079 -57.5416 -95.1192 21.1238 145.292 21.014 137.257 -98.5748 145.4105 -98.3465 25.8217 -161.2327 83.483 -37.3258 84.6894 -30.5948 -151.4036 -40.0929 -155.3771 83.814 -162.2787 83.2043 -37.6005 83.4957 -31.0214 -151.8262 -41.2881 -155.8051 83.39 -88.2262 29.4828 152.7398 29.6618 147.3708 -89.3722 148.9567 -93.3342 29.9227 -87.0994 30.5122 153.7686 30.1902 147.8017 -88.9418 149.5645 -92.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465078 0.000000 3.330149 3.489753 0.000000 3.475099 3.344474 5.801114 0.000000 2.418495 1.438782 2.453529 3.474606 0.000000 1.437855 2.417942 3.462380 2.454635 1.542403 0.000000 2.427685 2.444728 1.437748 4.649446 1.551198 2.461711 0.000000 2.440969 2.425994 4.645713 1.431772 2.461788 1.551982 3.371644 0.000000 1.454510 3.487619 2.354671 4.595189 2.459933 2.380936 1.536398 3.317789 0.000000 3.487044 1.453605 4.605677 2.362482 2.382071 2.460599 3.321873 1.535787 3.861137 0.000000 4.649457 3.789820 1.442109 6.646914 3.175646 4.516393 2.418138 5.533822 3.674917 5.119537 0.000000 3.180823 2.031042 2.503147 4.038724 1.106491 2.252827 2.225252 3.316422 3.241601 3.177004 2.967817 0.000000 2.030681 3.179100 4.018208 2.510067 2.252146 1.106209 3.314733 2.227779 3.176122 3.241386 5.068363 2.496442 0.000000 3.231056 2.460499 2.103043 5.057007 2.210946 3.213816 1.108343 3.705767 2.228719 3.284576 2.558808 2.943378 4.189937 0.000000 2.456502 3.229535 5.052221 2.084132 3.213457 2.213139 3.704578 1.109541 3.278389 2.229431 6.046277 4.191333 2.948184 3.925617 0.000000 2.041146 4.405843 2.347653 5.443661 3.201903 3.123856 2.207530 4.274484 1.106896 4.903824 3.754376 3.722600 3.655674 2.990344 4.245244 0.000000 2.054171 3.923835 3.175257 4.890063 3.218755 3.047776 2.218105 3.539979 1.099973 4.034898 4.345696 4.144834 3.955408 2.425872 3.177920 1.817719 0.000000 4.402340 2.042069 5.454366 2.360714 3.124663 3.199375 4.278710 2.205187 4.902898 1.107142 5.829188 3.656162 3.717988 4.253011 2.990349 5.909879 5.132565 0.000000 3.926761 2.053779 4.908877 3.174991 3.050110 3.221848 3.547391 2.217925 4.038358 1.100095 5.353620 3.956780 4.146809 3.188255 2.426531 5.136431 3.932216 1.818543 0.000000 3.487911 4.171726 6.217433 0.980084 4.053988 2.756890 5.115330 1.997243 4.785989 3.239550 7.204447 4.605347 2.593265 5.627912 2.298442 5.524270 5.062316 3.334914 3.967567 0.000000 4.854410 3.267581 2.098571 6.271307 2.903337 4.387169 2.686629 5.295413 4.128627 4.698119 1.094056 2.481558 4.873685 2.803511 5.967922 4.392734 4.844726 5.238256 5.038756 6.920607 0.000000 5.282002 4.771798 1.990317 7.465866 4.008794 5.243659 3.288113 6.412096 4.327547 6.113634 1.097258 3.616697 5.643013 3.577735 6.936256 4.142548 5.068676 6.796461 6.412020 7.959643 1.804591 0.000000 5.106481 4.106734 2.090550 7.120968 3.744558 5.078263 2.732956 5.900247 3.945321 5.347018 1.093820 3.775762 5.787669 2.435129 6.284545 4.106610 4.362872 6.107955 5.358264 7.715989 1.804906 1.804557 0.000000 2.1432548 0.7751022 0.6346475 -9.95449 -9.95418 -9.95376 -9.94030 -9.93983 -9.93379 -0.97431 -0.95150 -0.94305 -0.94142 -0.71417 -0.70061 -0.67311 -0.61390 -0.55833 -0.54219 -0.53550 -0.49008 -0.46315 -0.45109 -0.44041 -0.41887 -0.40209 -0.39849 -0.38169 -0.37159 -0.36360 -0.35750 -0.33754 -0.33312 -0.30873 -0.28531 -0.27048 -0.25659 -0.23414 -0.22061 -0.19883 -0.19000 0.02873 0.03898 0.04352 0.06596 0.08602 0.09467 0.10328 0.11506 0.12195 0.13376 0.14016 0.14726 0.15182 0.16425 0.17121 0.17818 0.18502 0.18815 0.21047 0.22591 0.24308 0.24901 0.25667 0.25775 0.28779 0.29180 0.30089 0.30791 0.31558 0.32251 0.34723 0.35065 0.35820 0.38888 0.39474 0.39752 0.41058 0.43003 0.43193 0.44416 0.47528 0.48877 0.50112 0.50816 0.56729 0.61999 0.65263 0.71470 0.74035 0.76908 0.79470 0.83217 0.85176 0.86886 0.87737 0.89564 0.91931 0.94262 0.96517 0.98321 0.99044 1.01405 1.03721 1.04861 1.06284 1.08469 1.09593 1.10864 1.11960 1.13465 1.14767 1.19635 1.23320 1.29453 1.35913 1.51887 1.70524 1.73522 1.76859 1.79789 22.37798 22.48645 22.53559 22.56656 22.58474 22.62856 22.66005 41.50910 41.54507 41.55256 41.55530 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13232 0.85942 0.94184 0.89545 1.09808 1.08663 1.25407 0.28415 0.31432 0.40034 1.13232 0.85942 0.94215 0.89466 1.04360 1.21716 1.17779 0.23840 0.40188 0.35607 1.13235 0.85939 0.94369 0.89883 1.06023 1.14759 1.22503 0.26128 0.32586 0.42696 1.13231 0.85949 0.94418 0.90199 1.12920 1.16533 1.16525 0.37139 0.40608 0.37057 1.17444 0.81397 0.75156 0.54631 0.86435 0.89028 0.81038 0.05087 0.19176 0.04345 1.17444 0.81396 0.75112 0.55162 0.86897 0.74448 0.95085 0.04630 0.00862 0.23567 1.17445 0.81400 0.75175 0.55027 0.76482 0.88130 0.91738 0.01105 0.02371 0.17543 1.17444 0.81408 0.75143 0.55262 0.78175 0.93840 0.84200 0.04309 0.20772 0.03358 1.17441 0.81411 0.75080 0.61300 0.80427 0.91694 0.87826 0.13098 0.12379 0.15705 1.17440 0.81413 0.75177 0.59970 0.77613 0.88659 0.93811 0.10367 0.14478 0.15027 1.17433 0.81428 0.75240 0.65982 0.91006 0.81200 0.93154 0.17240 0.11027 0.18309 0.51361 0.21075 0.51377 0.21168 0.51328 0.24357 0.51345 0.23571 0.50993 0.23975 0.51985 0.27395 0.50974 0.24159 0.51956 0.27321 0.49304 0.16150 0.51934 0.25860 0.51562 0.25081 0.51906 0.27153 -0.3725 0.6694 1.0447 1.2954 -63.8004 -68.2539 -63.1403 7.7109 -3.8139 3.0726 1.2644 -3.1890 1.9246 7.7109 -3.8139 3.0726 -13.0068 9.7181 14.3307 -6.4605 8.8335 5.9190 9.4768 4.0487 6.9726 -6.3110 -1534.2778 -498.6755 -253.6450 58.2567 -3.0695 -52.3730 88.2347 22.7373 71.1326 -302.7244 -267.5685 -133.7836 -10.2193 19.1809 -8.2889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.185513 0.000000 3.110082 3.758215 0.000000 3.759125 3.087780 5.344629 0.000000 2.430138 1.483336 2.495363 3.121409 0.000000 1.481721 2.429538 3.139691 2.491908 1.544592 0.000000 2.424108 2.479969 1.468554 4.576575 1.550603 2.448624 0.000000 2.478523 2.420921 4.589514 1.471768 2.446900 1.549212 3.634053 0.000000 1.485304 3.071849 2.426871 4.745017 2.413075 2.414839 1.534618 3.469146 0.000000 3.066680 1.485641 4.749133 2.419555 2.415969 2.410852 3.468068 1.532862 3.455279 0.000000 4.467797 4.296043 1.464560 6.019226 3.179242 4.186871 2.449831 5.524068 3.756064 5.539840 0.000000 3.353061 2.107498 2.674754 3.249437 1.102506 2.233083 2.231040 3.061951 3.383521 3.149022 2.891100 0.000000 2.107062 3.355084 3.277291 2.672431 2.236172 1.104399 3.068218 2.228483 3.149085 3.382840 4.237770 2.485743 0.000000 3.359711 2.584078 2.132800 5.242402 2.201702 3.386320 1.109034 4.331049 2.215125 3.781946 2.610000 2.745337 4.099464 0.000000 2.585588 3.357158 5.260398 2.143042 3.385078 2.199782 4.333520 1.106808 3.786659 2.211329 6.352092 4.092115 2.739280 5.072640 0.000000 2.104799 4.144592 2.491619 5.684029 3.341323 3.246666 2.192496 4.425392 1.101742 4.541771 3.873173 4.184236 3.741841 2.797875 4.623949 0.000000 2.127689 3.029744 3.353185 5.025087 2.913309 3.023781 2.186910 3.653864 1.107389 3.252031 4.535043 3.969814 3.948664 2.415825 3.879839 1.813625 0.000000 4.139755 2.104679 5.688378 2.485259 3.249704 3.341160 4.425315 2.191243 4.541835 1.101685 6.325129 3.745407 4.186065 4.619245 2.791316 5.633976 4.278722 0.000000 3.018252 2.130229 5.024487 3.351115 3.022627 2.906308 3.649047 2.184387 3.247312 1.107338 5.962172 3.946872 3.963842 3.872193 2.413108 4.274861 2.734973 1.813821 0.000000 3.944540 3.907648 5.563821 0.990711 3.632677 2.726919 5.010839 2.025687 5.109151 3.290306 6.273842 3.670931 2.520203 5.809263 2.400298 5.932493 5.533364 3.452174 4.130167 0.000000 4.701060 4.001745 2.147756 5.489896 2.947561 4.062126 2.783733 5.248307 4.224086 5.279608 1.109282 2.301366 4.045689 2.968278 6.186271 4.568133 4.968163 5.926246 5.886383 5.753828 0.000000 5.096702 5.330720 2.058943 6.773818 4.107421 4.898885 3.361427 6.325713 4.470792 6.505507 1.101247 3.765541 4.750081 3.620282 7.094223 4.367450 5.345071 7.315878 6.925308 6.900226 1.801153 0.000000 5.018054 4.477301 2.133683 6.658839 3.653423 4.851366 2.719909 6.080259 4.033202 5.828169 1.110399 3.481087 5.094453 2.409967 6.920943 4.141423 4.600981 6.574833 6.147598 7.037277 1.804031 1.806005 0.000000 1.9756049 0.7567375 0.7065987 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3933 LenP2D= 13964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.33D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.909881967076 -573.938211209623 -0.028329242547 -574.053248450894 -0.115037241270 -574.059534848797 -0.006286397904 -574.062027753481 -0.002492904684 -574.062060863708 -0.000033110228 -574.062067654032 -0.000006790324 -574.062143412187 -0.000075758154 -574.062143733258 -0.000000321072 -574.062143730052 0.000000003206 -574.062143798609 -0.000000068557 -574.062143801522 -0.000000002913 -574.062143801562 -0.000000000040 -574.062143801560 0.000000000002 -574.062143802 14 5.721130771218e+02 -2.723979373556e+03 8.887221447940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46538562e-01 2.63347346e-01 4.11016476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001391201 0.012958867 -0.011953717 -0.001624720 -0.016541645 0.005327359 -0.011808016 0.008859715 -0.007348202 0.023627958 -0.011033700 -0.006933358 -0.002187195 -0.004584437 0.001490132 0.000899255 0.003016369 -0.001401662 -0.005665193 0.009737929 -0.012789997 0.003192152 -0.008613371 0.002202007 -0.001005569 0.012125117 0.001814275 0.003738438 -0.004890875 0.010142509 -0.005354033 0.002638480 -0.011009702 -0.004089875 0.007671030 -0.002471598 0.004293850 -0.006426326 0.004640956 0.003653001 -0.001400845 0.000230601 -0.007592621 -0.000526567 0.000303876 -0.004393862 -0.003221029 0.008282246 -0.005378380 0.001975466 0.005758472 0.005152957 0.008337107 0.001061389 0.006320096 0.003536468 0.003554267 0.002307485 0.005680812 -0.006118083 0.002361240 -0.010202296 0.002178116 -0.004798486 -0.006920132 0.002949976 -0.003039686 -0.002176137 0.010090136 0.023627958 0.007054323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.081534485281 -574.081557581752 -0.000023096471 -574.081557314570 0.000000267183 -574.081557845990 -0.000000531420 -574.081557859038 -0.000000013048 -574.081557862103 -0.000000003065 -574.081557862241 -0.000000000138 -574.081557862261 -0.000000000020 -574.081557862 8 5.715005941927e+02 -2.722362839136e+03 8.882876981770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.770643 -18.770641 -18.764930 -18.764128 -9.962735 -9.959718 -9.958324 -9.956666 -9.944539 -9.944395 -9.942084 -0.961985 -0.941125 -0.929362 -0.921114 -0.716108 -0.702170 -0.666245 -0.615913 -0.557048 -0.537305 -0.530504 -0.481747 -0.465568 -0.448928 -0.441814 -0.416996 -0.397680 -0.385558 -0.382304 -0.370912 -0.365133 -0.346284 -0.341220 -0.328680 -0.307468 -0.288710 -0.274143 -0.261544 -0.236058 -0.223331 -0.206916 -0.197946 0.020772 0.035951 0.049108 0.061992 0.079769 0.093309 0.103190 0.106151 0.115390 0.124957 0.129415 0.133165 0.140121 0.161842 0.171393 0.175146 0.181972 0.189597 0.194406 0.207280 0.218614 0.228167 0.237873 0.258111 0.268645 0.274766 0.298582 0.308941 0.333515 0.336999 0.338931 0.354633 0.357535 0.375382 0.378706 0.397486 0.408107 0.419177 0.430432 0.438582 0.458007 0.473922 0.487882 0.523017 0.544597 0.647705 0.655225 0.715343 0.769624 0.810151 0.820537 0.841136 0.856193 0.866301 0.896736 0.910853 0.915933 0.944648 0.985522 0.990133 0.995099 1.015481 1.027333 1.043284 1.069666 1.092342 1.102280 1.106908 1.126605 1.142148 1.168777 1.223423 1.250382 1.299169 1.333631 1.449118 1.689619 1.721777 1.781094 1.802244 22.393560 22.483904 22.528068 22.577083 22.583318 22.610661 22.645413 41.494427 41.528479 41.548358 41.554770 29.118493 29.118163 29.117771 29.117752 15.959038 15.958309 15.957737 15.957639 15.957739 15.957935 15.958696 2.205281 2.474590 2.575006 2.588539 1.652905 1.947049 1.617203 1.667037 1.588551 1.660510 1.531726 1.455847 1.169402 1.446947 1.301132 1.608878 1.359939 1.323991 1.411804 1.435040 1.547022 1.371046 1.387769 1.491003 2.241370 2.129385 2.114276 2.256244 2.220357 2.229242 2.266055 2.295879 1.766321 2.103554 1.580292 1.959041 1.683421 1.228040 1.546617 1.855175 1.705175 1.798446 1.486080 1.442532 1.495027 1.550839 1.347800 1.494190 1.287008 1.334396 1.492734 1.570570 1.669282 1.708159 1.724742 1.596489 1.766980 1.653650 2.029480 1.697268 2.152972 1.684391 2.201858 2.210300 1.843754 1.943924 2.052302 2.245341 2.157388 2.337023 1.930401 1.953359 1.736541 1.882419 1.705705 1.658142 1.787438 2.540488 2.388938 2.564176 2.592412 2.725914 2.708589 2.886399 3.021416 2.800778 2.994076 2.895924 2.882913 2.882930 2.779592 2.882777 2.896495 2.823979 2.972205 2.825437 2.754914 2.794731 2.797732 2.780996 2.780544 2.793475 2.764672 2.955795 3.003305 2.921205 2.909836 2.918885 4.844504 5.193146 5.171512 5.365015 57.415010 57.404698 57.398961 57.398329 57.406572 57.382363 57.370124 105.850338 105.846927 105.842418 105.844170 5.715005941927D+02 PT1810S 2018-01-10T05:53:38.000+01:00 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 O O O O C C C C C C C H H H H H H H H H H H H -0.266613 -0.263446 -0.281214 -0.445777 -0.137386 -0.146031 -0.064134 -0.139111 -0.363610 -0.339550 -0.520195 0.275640 0.274543 0.243148 0.250840 0.250317 0.206199 0.248665 0.207229 0.345454 0.222061 0.233567 0.209404 0.00000 -9.95972 -9.95832 -9.95667 -9.94454 -9.94439 -9.94208 -0.96199 -0.94113 -0.92936 -0.92111 -0.71611 -0.70217 -0.66625 -0.61591 -0.55705 -0.53730 -0.53050 -0.48175 -0.46557 -0.44893 -0.44181 -0.41700 -0.39768 -0.38556 -0.38230 -0.37091 -0.36513 -0.34628 -0.34122 -0.32868 -0.30747 -0.28871 -0.27414 -0.26154 -0.23606 -0.22333 -0.20692 -0.19795 0.02077 0.03595 0.04911 0.06199 0.07977 0.09331 0.10319 0.10615 0.11539 0.12496 0.12942 0.13317 0.14012 0.16184 0.17139 0.17515 0.18197 0.18960 0.19441 0.20728 0.21861 0.22817 0.23787 0.25811 0.26864 0.27477 0.29858 0.30894 0.33352 0.33700 0.33893 0.35463 0.35753 0.37538 0.37871 0.39749 0.40811 0.41918 0.43043 0.43858 0.45801 0.47392 0.48788 0.52302 0.54460 0.64770 0.65523 0.71534 0.76962 0.81015 0.82054 0.84114 0.85619 0.86630 0.89674 0.91085 0.91593 0.94465 0.98552 0.99013 0.99510 1.01548 1.02733 1.04328 1.06967 1.09234 1.10228 1.10691 1.12661 1.14215 1.16878 1.22342 1.25038 1.29917 1.33363 1.44912 1.68962 1.72178 1.78109 1.80224 22.39356 22.48390 22.52807 22.57708 22.58332 22.61066 22.64541 41.49443 41.52848 41.54836 41.55477 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 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 -18.77064 -18.77064 -18.76493 -18.76413 -9.96274 -9.95972 -9.95832 -9.95667 -9.94454 -9.94439 -9.94208 -0.96199 -0.94113 -0.92936 -0.92111 -0.71611 -0.70217 -0.66625 -0.61591 -0.55705 -0.53730 -0.53050 -0.48175 -0.46557 -0.44893 -0.44181 -0.41700 -0.39768 -0.38556 -0.38230 -0.37091 -0.36513 -0.34628 -0.34122 -0.32868 -0.30747 -0.28871 -0.27414 -0.26154 -0.23606 -0.22333 -0.20692 -0.19795 0.02077 0.03595 0.04911 0.06199 0.07977 0.09331 0.10319 0.10615 0.11539 0.12496 0.12942 0.13317 0.14012 0.16184 0.17139 0.17515 0.18197 0.18960 0.19441 0.20728 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 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0.28689 0.48922 0.17019 0.51402 0.27901 0.51346 0.24756 0.51230 0.28088 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 O O O O C C C C C C C H H H H H H H H H H H H -0.256619 -0.258497 -0.275695 -0.438197 -0.127751 -0.158654 -0.069874 -0.139425 -0.341555 -0.314005 -0.506649 0.253278 0.255791 0.241279 0.249813 0.245856 0.200320 0.247995 0.199227 0.340590 0.206970 0.238979 0.206821 0.00000 -2.75173265e-01 -1.31854865e-01 -1.87092907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6994 -0.3351 -0.4755 0.9098 -61.3555 -69.2613 -62.0016 8.2658 -5.2137 6.0203 2.8506 -5.0552 2.2045 8.2658 -5.2137 6.0203 -14.2316 0.0913 -15.0822 -15.8261 0.7301 -0.5244 14.6717 1.8485 3.2277 -2.3644 -1446.8645 -465.8146 -301.5759 47.1221 -0.2706 -31.7845 8.9175 -37.3042 10.1634 -308.7680 -245.7838 -133.7234 0.9471 3.5698 -13.5190 0 -574.0815579 8.77E-9 3.994E-5 2.1193867,-3.7583862,1.6389995,6.1454371,-3.8762914,4.4759335 C01 [X(C7H12O4)] -0.2751733 -0.1318549 -0.1870929 @ 0.000077325 0.000037381 -0.000046680 -0.000001444 -0.000027767 0.000042742 0.000052275 -0.000073508 0.000037461 0.000034886 0.000081434 -0.000016038 0.000038702 0.000037402 -0.000108651 -0.000061191 -0.000075919 0.000046781 -0.000092506 0.000056193 -0.000030226 0.000058714 -0.000048983 -0.000016661 -0.000122343 -0.000024948 0.000087418 0.000047062 0.000033351 -0.000013156 -0.000034067 0.000031647 -0.000032042 -0.000011563 0.000006654 0.000006322 -0.000007747 -0.000012411 0.000006505 0.000016290 0.000004717 -0.000018581 -0.000015317 0.000006377 0.000007740 0.000020339 0.000005210 -0.000005460 0.000001928 0.000010058 -0.000004003 -0.000010768 0.000012339 0.000011640 0.000003555 0.000005555 0.000010749 -0.000016739 -0.000026087 0.000027428 0.000004359 -0.000010259 0.000007990 0.000004666 -0.000014072 0.000005878 0.000013584 -0.000014364 -0.000007156 148.0725 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237321 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12908.inp" -scrdir="/scratch/" chk=000237321-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 000237321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000317 0.000082 0.024443 0.007061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.105415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.4929925968 134 312 134 43 43 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 23 23 23 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 0 148.0725 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.185513 0.000000 3.110082 3.758215 0.000000 3.759125 3.087780 5.344630 0.000000 2.430138 1.483335 2.495364 3.121409 0.000000 1.481721 2.429537 3.139692 2.491908 1.544592 0.000000 2.424108 2.479969 1.468554 4.576575 1.550604 2.448624 0.000000 2.478524 2.420921 4.589515 1.471768 2.446900 1.549212 3.634054 0.000000 1.485304 3.071849 2.426872 4.745017 2.413075 2.414838 1.534618 3.469146 0.000000 3.066681 1.485641 4.749133 2.419555 2.415969 2.410852 3.468068 1.532861 3.455279 0.000000 4.467797 4.296043 1.464560 6.019226 3.179243 4.186872 2.449831 5.524068 3.756064 5.539841 0.000000 3.353061 2.107498 2.674754 3.249438 1.102506 2.233083 2.231040 3.061952 3.383521 3.149022 2.891100 0.000000 2.107062 3.355084 3.277290 2.672432 2.236172 1.104399 3.068217 2.228483 3.149085 3.382839 4.237769 2.485743 0.000000 3.359711 2.584079 2.132800 5.242402 2.201703 3.386321 1.109035 4.331050 2.215125 3.781947 2.610000 2.745337 4.099463 0.000000 2.585588 3.357158 5.260398 2.143041 3.385078 2.199781 4.333519 1.106808 3.786658 2.211328 6.352091 4.092114 2.739280 5.072640 0.000000 2.104799 4.144592 2.491619 5.684028 3.341322 3.246666 2.192495 4.425392 1.101742 4.541771 3.873172 4.184235 3.741840 2.797874 4.623948 0.000000 2.127689 3.029744 3.353185 5.025087 2.913309 3.023781 2.186910 3.653864 1.107389 3.252031 4.535042 3.969814 3.948664 2.415825 3.879839 1.813626 0.000000 4.139755 2.104680 5.688379 2.485258 3.249704 3.341160 4.425316 2.191243 4.541834 1.101685 6.325130 3.745408 4.186065 4.619246 2.791316 5.633976 4.278722 0.000000 3.018252 2.130229 5.024486 3.351115 3.022626 2.906307 3.649047 2.184387 3.247311 1.107338 5.962172 3.946872 3.963841 3.872193 2.413108 4.274861 2.734972 1.813821 0.000000 3.944540 3.907648 5.563821 0.990711 3.632677 2.726918 5.010838 2.025687 5.109150 3.290306 6.273841 3.670931 2.520203 5.809263 2.400298 5.932492 5.533364 3.452174 4.130167 0.000000 4.701060 4.001745 2.147757 5.489896 2.947562 4.062127 2.783733 5.248307 4.224086 5.279608 1.109283 2.301365 4.045688 2.968279 6.186271 4.568133 4.968163 5.926246 5.886383 5.753827 0.000000 5.096702 5.330720 2.058943 6.773819 4.107422 4.898886 3.361427 6.325714 4.470793 6.505508 1.101247 3.765541 4.750081 3.620283 7.094223 4.367450 5.345072 7.315878 6.925308 6.900226 1.801154 0.000000 5.018054 4.477301 2.133683 6.658839 3.653423 4.851366 2.719909 6.080259 4.033202 5.828169 1.110399 3.481087 5.094452 2.409967 6.920942 4.141422 4.600981 6.574833 6.147598 7.037277 1.804031 1.806005 0.000000 C7H12O4 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 0 148.0725 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOCCCCCCCHHHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s4s6;s1s7;s2s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9756051 0.7567374 0.7065986 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= 4095 NPrTT= 20770 LenC2= 3933 LenP2D= 13964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.33D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.940498589071 -573.963199918332 -0.022701329260 -574.072617151267 -0.109417232935 -574.078578913901 -0.005961762634 -574.081447301479 -0.002868387578 -574.081504661875 -0.000057360396 -574.081513505443 -0.000008843568 -574.081546360019 -0.000032854576 -574.081546544697 -0.000000184678 -574.081546584697 -0.000000040000 -574.081546640202 -0.000000055506 -574.081546641479 -0.000000001277 -574.081546641526 -0.000000000047 -574.081546641559 -0.000000000033 -574.081546641560 -0.000000000001 -574.081546642 15 5.715006428001e+02 -2.722362981573e+03 8.882877995345e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 7.38D+01 1.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 1.34D+01 4.29D-01. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 5.81D-02 2.79D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.76D-05 3.84D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 1.24D-09 2.82D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 5.24D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.575 1.026 77.126 0.698 4.319 75.753 133.209 -0.508 127.593 1.840 2.648 127.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.200S 2018-01-10T05:57:09.000+01:00 -18.77065 -18.77064 -18.76492 -18.76411 -9.96274 -9.95971 -9.95832 -9.95667 -9.94453 -9.94439 -9.94209 -0.96198 -0.94113 -0.92936 -0.92111 -0.71611 -0.70217 -0.66624 -0.61591 -0.55705 -0.53730 -0.53050 -0.48175 -0.46557 -0.44892 -0.44181 -0.41699 -0.39768 -0.38556 -0.38230 -0.37091 -0.36513 -0.34628 -0.34122 -0.32868 -0.30747 -0.28871 -0.27414 -0.26154 -0.23606 -0.22333 -0.20691 -0.19794 0.02077 0.03595 0.04912 0.06198 0.07977 0.09331 0.10319 0.10615 0.11539 0.12496 0.12941 0.13318 0.14012 0.16186 0.17140 0.17515 0.18198 0.18960 0.19441 0.20728 0.21862 0.22816 0.23789 0.25811 0.26864 0.27477 0.29859 0.30893 0.33352 0.33701 0.33896 0.35463 0.35753 0.37537 0.37868 0.39750 0.40810 0.41917 0.43041 0.43857 0.45799 0.47391 0.48791 0.52304 0.54462 0.64771 0.65520 0.71533 0.76962 0.81015 0.82054 0.84116 0.85620 0.86631 0.89674 0.91085 0.91592 0.94464 0.98552 0.99014 0.99510 1.01550 1.02733 1.04329 1.06965 1.09234 1.10228 1.10691 1.12661 1.14215 1.16876 1.22341 1.25038 1.29916 1.33364 1.44910 1.68961 1.72179 1.78110 1.80222 22.39356 22.48391 22.52807 22.57709 22.58332 22.61066 22.64542 41.49442 41.52848 41.54837 41.55478 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 O O O O C C C C C C C H H H H H H H H H H H H -0.256647 -0.258467 -0.275752 -0.438136 -0.127907 -0.158741 -0.069580 -0.139548 -0.341523 -0.313982 -0.506598 0.253319 0.255824 0.241206 0.249839 0.245835 0.200288 0.248026 0.199203 0.340592 0.206957 0.238977 0.206816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.256647 -0.258467 -0.275752 -0.097545 0.125412 0.097082 0.171626 0.110291 0.104600 0.133246 0.146153 0.00000 -2.79907276e-01 -1.38687981e-01 -1.74941211e-01 9.65745018e+01 1.02620970e+00 7.71262167e+01 6.98218022e-01 4.31880797e+00 7.57529405e+01 -13.9262 -8.3535 -0.0005 -0.0003 0.0003 6.2886 50.9340 82.8385 99.0851 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 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 50.4118 82.8237 99.0767 121.2490 162.4794 207.3329 223.2078 258.5898 304.3509 351.3767 398.1066 420.1455 437.6306 607.5929 741.4104 753.7808 798.4772 815.9190 832.2108 853.6254 857.9925 874.5989 927.2764 943.2742 1007.9955 1016.6430 1028.0898 1047.6770 1060.5324 1064.9916 1072.6319 1114.7467 1151.7575 1154.6815 1166.7094 1183.3667 1212.9207 1233.0779 1261.8975 1274.1213 1279.1626 1292.6848 1326.7720 1337.8313 1343.6763 1378.4994 1436.6542 1460.7391 1461.4558 1468.1268 1474.3523 2937.4717 2985.9561 2992.5249 3003.4125 3015.1753 3022.5393 3035.0655 3060.9485 3092.2214 3094.3686 3105.6820 3563.1559 5.1104 2.8885 2.1774 3.6688 1.7823 3.1624 2.9276 2.9810 1.1457 3.6605 3.2433 4.5623 3.7681 6.6456 5.3941 5.6015 2.9423 6.7661 3.7538 3.0622 3.9079 2.9880 3.0105 2.4695 3.4948 3.8265 3.6635 2.2820 2.0194 2.5740 1.8462 1.2859 1.2658 1.3959 1.3647 1.1340 1.6699 1.7048 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