Gaussian 09 GINC-KIMIK2067 CBGUSER 000278208 EM64L-G09RevD.01 25-Mar-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 148.1171 0 1 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22047.inp" -scrdir="/scratch/" chk=000278208.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278208 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 7 3 5 13 14 6 15 16 5 7 8 9 7 17 18 10 19 20 21 22 23 11 24 25 12 26 27 28 1.2144 1.5334 1.506 1.112 1.1093 1.5267 1.1068 1.1091 1.3502 1.4893 1.504 1.4944 1.5184 1.1091 1.1093 1.5385 1.1147 1.1073 1.1012 1.1015 1.0969 1.4995 1.1124 1.1078 1.3317 1.0926 1.0798 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 13 2 2 2 6 6 15 5 5 7 2 2 4 3 3 3 7 7 17 1 1 4 4 4 4 10 10 19 5 5 5 21 21 22 8 8 8 11 11 24 10 10 12 11 11 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 4 9 9 7 17 18 17 18 18 4 6 6 10 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 12 26 26 27 28 28 112.8495 109.9731 109.4164 108.3506 110.4723 105.5153 110.9869 110.1108 109.7806 110.1555 109.7062 105.9782 121.6913 123.5691 114.7396 122.3749 114.8112 122.8126 111.4884 110.9204 110.9984 109.5195 108.4546 105.2436 122.7214 120.1672 117.1051 111.2347 109.3552 110.7939 109.4178 110.3281 105.5432 110.5765 112.0711 113.1647 106.5709 107.2241 106.8759 111.4156 109.3466 110.0868 108.9399 111.4591 105.3934 123.7596 114.7218 121.5129 123.1405 124.0118 112.8473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 13 13 13 14 14 14 3 3 13 13 14 14 2 2 2 15 15 15 16 16 16 7 7 8 8 5 5 8 8 5 5 5 7 7 7 2 2 2 4 4 4 3 3 17 17 18 18 4 4 4 19 19 19 20 20 20 8 8 24 24 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 15 16 6 15 16 6 15 16 4 9 4 9 4 9 7 17 18 7 17 18 7 17 18 2 9 2 9 1 6 1 6 10 19 20 10 19 20 21 22 23 21 22 23 1 4 1 4 1 4 11 24 25 11 24 25 11 24 25 12 26 12 26 12 26 27 28 27 28 48.1626 170.403 -73.2879 -72.9451 49.2954 165.6045 171.5948 -66.1647 50.1444 -21.4027 159.0115 100.6227 -78.9631 -144.248 36.1661 -54.7284 -177.067 66.3028 -176.9429 60.7185 -55.9117 66.7656 -55.573 -172.2031 0.3717 179.9243 -179.7339 -0.1812 173.6358 -7.2737 -6.2673 172.8232 85.1003 -153.9335 -38.0081 -94.9986 25.9676 141.893 -100.3861 140.867 19.9221 80.0301 -38.7168 -159.6617 -146.2385 34.6465 -23.0974 157.7876 91.2571 -87.8578 -175.7309 63.7901 -51.5474 63.3396 -57.1393 -172.4768 -52.356 -172.8349 71.8276 134.4074 -46.4465 -104.8749 74.2713 11.0016 -169.8523 178.9241 -0.8117 -0.1662 -179.902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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= 5171 LenP2D= 17799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.07D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00217 0.00289 0.00414 0.00625 0.00669 0.01143 0.01299 0.01613 0.01697 0.02801 0.02968 0.03008 0.03383 0.03707 0.04157 0.04215 0.04469 0.05086 0.05322 0.05442 0.05595 0.06040 0.06911 0.07495 0.07869 0.08047 0.09196 0.09244 0.09445 0.09603 0.10736 0.12256 0.12664 0.12876 0.15130 0.15976 0.16004 0.16041 0.16079 0.16096 0.19220 0.20192 0.21691 0.21993 0.22055 0.24372 0.25006 0.25156 0.27744 0.28358 0.28633 0.28970 0.29883 0.31568 0.32094 0.32155 0.32291 0.32395 0.32597 0.32681 0.32686 0.32704 0.32736 0.32853 0.32900 0.32944 0.33410 0.33575 0.33776 0.34088 0.34577 0.35506 0.36123 0.37545 0.55150 0.59973 0.85924 RFO step: Lambda=-4.39455702D-08. 1 2 0.00112490 0.00000073 0.00000071 0.00000042 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 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 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 2.40305 2.91288 2.88089 2.10287 2.09426 2.91169 2.09004 2.09267 2.60928 2.82458 2.87395 2.86236 2.89091 2.08621 2.09955 2.95175 2.08924 2.08676 2.09566 2.07972 2.09300 2.85930 2.09473 2.09256 2.56490 2.08251 2.07110 2.07433 1.97392 1.91456 1.93148 1.89490 1.90189 1.84210 1.91772 1.92782 1.90789 1.92883 1.90901 1.87189 2.09955 2.16668 2.01596 2.13023 1.99852 2.15442 1.95306 1.96390 1.91461 1.88669 1.87794 1.86353 2.10994 2.10368 2.06893 1.96324 1.88592 1.94523 1.88051 1.90838 1.87732 1.92698 1.98065 1.92170 1.88670 1.85405 1.88890 1.95458 1.87764 1.92080 1.91219 1.92212 1.87424 2.18988 2.01498 2.07831 2.12433 2.12110 2.03773 0.87737 3.00980 -1.21768 -1.24074 0.89169 2.94739 3.01691 -1.13385 0.92185 -0.37127 2.77497 1.75789 -1.37905 -2.52719 0.61905 -0.95272 -3.08118 1.13022 -3.08455 1.07017 -1.00160 1.14165 -0.98681 -3.05859 -0.08215 3.05438 3.10945 -0.03721 -3.10669 -0.00306 -0.01095 3.09268 1.62124 -2.58835 -0.52928 -1.47252 0.60108 2.66014 -1.24196 2.92000 0.79980 1.90436 -0.21688 -2.33707 -2.64695 0.53246 -0.47481 2.70460 1.53181 -1.57196 3.08653 0.98437 -1.05244 1.00977 -1.09239 -3.12921 -1.02566 -3.12782 1.11855 2.11409 -1.02142 -2.08715 1.06053 -0.02937 3.11831 -3.14036 0.00759 -0.00505 -3.14029 -0.00006 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00009 -0.00005 -0.00009 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00014 -0.00007 -0.00005 -0.00004 0.00000 0.00001 0.00007 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00006 0.00006 -0.00001 -0.00004 0.00004 -0.00004 0.00017 -0.00010 -0.00003 -0.00004 0.00007 0.00014 -0.00005 -0.00008 0.00008 0.00005 -0.00014 0.00005 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00006 0.00000 -0.00010 -0.00001 0.00002 0.00003 0.00005 -0.00011 0.00006 0.00001 0.00008 -0.00008 0.00011 0.00017 0.00013 -0.00008 -0.00001 -0.00006 -0.00001 0.00005 0.00000 -0.00003 0.00008 0.00008 0.00019 0.00007 0.00018 0.00005 0.00015 0.00028 0.00003 0.00013 0.00026 0.00004 0.00014 0.00027 -0.00021 -0.00034 0.00008 -0.00004 0.00044 0.00036 0.00018 0.00009 0.00080 0.00095 0.00070 0.00108 0.00123 0.00098 0.00080 0.00072 0.00076 0.00092 0.00084 0.00087 -0.00035 -0.00026 -0.00044 -0.00035 -0.00050 -0.00041 -0.00040 -0.00042 -0.00041 -0.00047 -0.00050 -0.00048 -0.00037 -0.00040 -0.00038 -0.00015 -0.00019 -0.00012 -0.00016 -0.00008 -0.00012 -0.00001 -0.00018 0.00003 -0.00014 -0.00006 -0.00003 0.00010 0.00000 -0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00016 0.00003 0.00001 0.00011 0.00001 -0.00001 -0.00018 0.00004 0.00001 0.00000 0.00001 0.00005 0.00011 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00005 0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00009 -0.00001 -0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00013 -0.00003 0.00011 -0.00005 -0.00015 -0.00001 -0.00005 0.00007 -0.00002 0.00009 0.00003 -0.00004 -0.00005 -0.00005 0.00002 -0.00011 0.00013 0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00012 -0.00004 0.00000 -0.00007 0.00005 0.00000 -0.00005 0.00007 0.00002 -0.00009 -0.00007 -0.00007 -0.00008 -0.00012 -0.00012 -0.00012 -0.00009 -0.00009 -0.00009 -0.00010 0.00036 -0.00006 0.00039 -0.00007 0.00038 0.00031 0.00030 0.00027 0.00029 0.00029 0.00025 0.00031 0.00030 0.00027 0.00002 -0.00047 0.00028 -0.00022 0.00004 0.00026 -0.00019 0.00002 0.00059 0.00060 0.00062 0.00083 0.00084 0.00086 0.00012 0.00008 0.00000 0.00058 0.00054 0.00046 -0.00021 -0.00042 -0.00020 -0.00041 -0.00032 -0.00052 0.00085 0.00091 0.00092 0.00079 0.00085 0.00086 0.00083 0.00088 0.00089 0.00082 0.00075 0.00079 0.00073 0.00068 0.00062 -0.00005 0.00010 0.00002 0.00017 -0.00006 -0.00006 0.00007 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00006 0.00007 -0.00002 -0.00008 0.00007 0.00002 -0.00001 -0.00015 0.00006 0.00003 0.00000 0.00001 0.00005 0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00016 -0.00009 -0.00006 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00006 0.00008 0.00011 -0.00007 0.00014 -0.00009 0.00002 -0.00012 -0.00008 0.00003 0.00005 0.00023 -0.00002 -0.00013 0.00003 0.00000 -0.00013 -0.00006 0.00012 -0.00002 0.00006 -0.00009 -0.00002 0.00003 0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00010 -0.00010 0.00001 0.00008 0.00010 -0.00017 0.00004 0.00010 0.00005 -0.00019 -0.00013 -0.00018 -0.00010 -0.00004 -0.00009 -0.00013 0.00044 0.00002 0.00059 -0.00001 0.00056 0.00036 0.00045 0.00055 0.00033 0.00041 0.00051 0.00035 0.00044 0.00054 -0.00019 -0.00080 0.00036 -0.00026 0.00049 0.00062 -0.00001 0.00012 0.00139 0.00155 0.00131 0.00191 0.00208 0.00183 0.00092 0.00080 0.00076 0.00150 0.00137 0.00133 -0.00055 -0.00068 -0.00064 -0.00076 -0.00081 -0.00094 0.00045 0.00049 0.00051 0.00032 0.00035 0.00038 0.00045 0.00049 0.00051 0.00067 0.00056 0.00068 0.00057 0.00061 0.00050 -0.00006 -0.00008 0.00005 0.00003 2.40299 2.91283 2.88096 2.10288 2.09426 2.91164 2.09005 2.09267 2.60923 2.82465 2.87393 2.86227 2.89098 2.08624 2.09954 2.95160 2.08930 2.08678 2.09566 2.07973 2.09304 2.85935 2.09472 2.09257 2.56487 2.08252 2.07112 2.07435 1.97394 1.91457 1.93143 1.89506 1.90180 1.84203 1.91777 1.92780 1.90786 1.92885 1.90899 1.87187 2.09953 2.16670 2.01595 2.13022 1.99846 2.15449 1.95317 1.96383 1.91475 1.88661 1.87796 1.86341 2.10987 2.10371 2.06898 1.96347 1.88590 1.94510 1.88054 1.90837 1.87719 1.92692 1.98077 1.92168 1.88677 1.85396 1.88888 1.95462 1.87765 1.92082 1.91215 1.92213 1.87420 2.18998 2.01488 2.07831 2.12441 2.12120 2.03756 0.87741 3.00990 -1.21763 -1.24093 0.89155 2.94721 3.01681 -1.13389 0.92176 -0.37140 2.77541 1.75792 -1.37846 -2.52720 0.61961 -0.95236 -3.08073 1.13077 -3.08422 1.07059 -1.00109 1.14200 -0.98637 -3.05805 -0.08233 3.05357 3.10981 -0.03747 -3.10620 -0.00245 -0.01096 3.09280 1.62263 -2.58680 -0.52797 -1.47061 0.60315 2.66198 -1.24103 2.92080 0.80056 1.90585 -0.21550 -2.33574 -2.64751 0.53178 -0.47545 2.70384 1.53100 -1.57289 3.08699 0.98486 -1.05193 1.01009 -1.09204 -3.12883 -1.02520 -3.12733 1.11906 2.11476 -1.02086 -2.08648 1.06109 -0.02876 3.11881 -3.14042 0.00751 -0.00500 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.004982 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292217e-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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 7 3 5 13 14 6 15 16 5 7 8 9 7 17 18 10 19 20 21 22 23 11 24 25 12 26 27 28 1.2716 1.5414 1.5245 1.1128 1.1082 1.5408 1.106 1.1074 1.3808 1.4947 1.5208 1.5147 1.5298 1.104 1.111 1.562 1.1056 1.1043 1.109 1.1005 1.1076 1.5131 1.1085 1.1073 1.3573 1.102 1.096 1.0977 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 13 2 2 2 6 6 15 5 5 7 2 2 4 3 3 3 7 7 17 1 1 4 4 4 4 10 10 19 5 5 5 21 21 22 8 8 8 11 11 24 10 10 12 11 11 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 8 8 4 9 9 7 17 18 17 18 18 4 6 6 10 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 12 26 26 27 28 28 113.0973 109.696 110.6657 108.5698 108.9701 105.5443 109.8771 110.4558 109.3138 110.5136 109.3781 107.2516 120.2952 124.1418 115.5062 122.0534 114.507 123.439 111.9019 112.5231 109.699 108.0996 107.5981 106.7723 120.8908 120.5322 118.5409 112.4856 108.0554 111.4533 107.7451 109.3419 107.5623 110.4079 113.4828 110.1054 108.1002 106.2294 108.2261 111.9893 107.5809 110.0536 109.5607 110.1295 107.3858 125.4709 115.4499 119.0783 121.7153 121.5304 116.7534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 13 13 13 14 14 14 3 3 13 13 14 14 2 2 2 15 15 15 16 16 16 7 7 8 8 5 5 8 8 5 5 5 7 7 7 2 2 2 4 4 4 3 3 17 17 18 18 4 4 4 19 19 19 20 20 20 8 8 24 24 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 15 16 6 15 16 6 15 16 4 9 4 9 4 9 7 17 18 7 17 18 7 17 18 2 9 2 9 1 6 1 6 10 19 20 10 19 20 21 22 23 21 22 23 1 4 1 4 1 4 11 24 25 11 24 25 11 24 25 12 26 12 26 12 26 27 28 27 50.2697 172.4487 -69.768 -71.0891 51.0899 168.8732 172.8559 -64.9651 52.8183 -21.2721 158.9942 100.7199 -79.0138 -144.7974 35.469 -54.5871 -176.5388 64.757 -176.7318 61.3165 -57.3876 65.4115 -56.5403 -175.2444 -4.7066 175.003 178.1584 -2.1321 -178.0003 -0.1754 -0.6274 177.1975 92.8903 -148.3016 -30.3257 -84.369 34.4392 152.415 -71.1589 167.3034 45.8252 109.1116 -12.426 -133.9042 -151.6592 30.5078 -27.2049 154.9621 87.7665 -90.0665 176.8454 56.4004 -60.3006 57.8558 -62.5892 -179.2903 -58.7658 -179.2108 64.0882 121.1284 -58.5229 -119.585 60.7637 -1.6826 178.6661 -179.9293 0.4348 -0.2896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149599 0.000000 3.581173 1.533374 0.000000 2.376566 2.503676 2.876375 0.000000 3.584422 1.505951 2.532290 1.350186 0.000000 2.373433 2.521708 1.526719 2.565968 2.901861 0.000000 1.214351 2.938986 2.516859 1.489342 2.480715 1.518356 0.000000 2.799436 3.912152 4.361676 1.503993 2.516085 3.905814 2.520904 0.000000 4.872361 2.527820 3.854920 2.498603 1.494403 4.390852 3.876140 2.991617 0.000000 3.572747 4.644675 5.264064 2.510965 3.306063 4.641682 3.380906 1.538460 3.540502 0.000000 4.649494 6.042861 6.680735 3.838969 4.621928 6.053844 4.691425 2.509981 4.570686 1.499498 0.000000 5.919774 6.836510 7.662999 4.881747 5.429953 7.135629 5.860746 3.652858 5.076420 2.498252 1.331693 0.000000 4.649600 1.112019 2.180069 3.083729 2.135165 2.881320 3.458443 4.427065 2.927769 4.821173 6.261021 6.932252 0.000000 5.093019 1.109257 2.170843 3.339423 2.160292 3.474777 3.907013 4.627632 2.645640 5.447017 6.756953 7.472779 1.768321 0.000000 4.465386 2.177914 1.106797 3.935763 3.477636 2.172638 3.475629 5.433415 4.686185 6.237894 7.688057 8.630792 2.452977 2.550788 0.000000 3.728231 2.175435 1.109131 3.149862 2.898232 2.168644 2.821138 4.504172 4.108964 5.655961 6.966829 8.010294 3.087429 2.443603 1.769466 0.000000 2.534139 3.492240 2.184076 3.465349 3.930020 1.109091 2.158895 4.670191 5.421030 5.469877 6.807773 7.963469 3.884168 4.325501 2.531561 2.493075 0.000000 2.899506 2.836928 2.185220 3.041935 3.289357 1.109301 2.145298 4.314956 4.694373 4.698402 6.154853 7.137863 2.755017 3.866318 2.502336 3.096358 1.762836 0.000000 2.362406 4.625428 4.748934 2.148438 3.370714 4.080959 2.571258 1.114691 4.016112 2.179370 2.787760 4.080793 5.221648 5.368346 5.826375 4.751875 4.614729 4.596522 0.000000 3.735096 4.208053 4.836615 2.161151 2.736973 4.676301 3.384840 1.107308 2.722291 2.185543 2.713007 3.653895 4.826052 4.690825 5.920232 4.822966 5.455811 5.181639 1.769228 0.000000 5.231916 3.123575 4.279746 2.962062 2.145407 4.932149 4.326859 3.242553 1.101246 4.070562 4.888701 5.413758 3.763134 2.986765 5.148947 4.250206 5.864827 5.426824 4.130029 2.639148 0.000000 5.037185 3.395316 4.672063 2.737060 2.164178 4.928657 4.189258 2.740331 1.101521 2.872741 3.731699 4.068277 3.603140 3.680689 5.536124 5.004020 5.975589 5.106423 3.838257 2.447156 1.765790 0.000000 5.726862 2.614567 4.114398 3.393091 2.173922 4.865275 4.639311 4.038390 1.096858 4.413409 5.454598 5.805352 2.740648 2.452549 4.738093 4.472230 5.918457 5.039837 5.078005 3.807884 1.769517 1.765767 0.000000 3.184644 4.863193 5.260390 2.788913 3.737645 4.359916 3.180272 2.176734 4.286914 1.112393 2.137456 3.113511 4.922091 5.806242 6.158822 5.762587 5.091286 4.249929 2.489314 3.097426 4.930519 3.738757 5.086934 0.000000 4.242350 4.310907 5.197121 2.702447 3.048601 4.778812 3.766086 2.182802 3.015185 1.107763 2.165874 2.653807 4.304357 5.049056 6.089210 5.714874 5.739275 4.699713 3.098071 2.606384 3.739308 2.208135 3.700328 1.766001 0.000000 4.544227 6.560291 7.010815 4.169176 5.137503 6.293727 4.829421 2.723707 5.225365 2.193740 1.092561 2.118509 6.905366 7.281433 8.056462 7.170756 6.911907 6.513209 2.560012 2.905866 5.394286 4.509977 6.200021 2.626126 3.104782 0.000000 6.759996 7.868853 8.676479 5.854531 6.435426 8.130937 6.803362 4.532515 6.021479 3.495304 2.124051 1.079792 7.997783 8.474375 9.664693 8.970117 8.918018 8.163242 4.812843 4.429184 6.251330 5.010039 6.752812 4.050759 3.731452 2.493230 0.000000 6.354014 6.689501 7.669067 5.051449 5.370228 7.246330 6.119124 4.050831 4.864818 2.790952 2.132053 1.079139 6.642619 7.283362 8.567765 8.117603 8.160680 7.139584 4.694463 4.050898 5.328817 3.788326 5.420016 3.393043 2.496643 3.100988 1.798712 0.000000 1.5599470 0.5538616 0.4351313 -9.90110 -9.89722 -9.89697 -9.89456 -9.89282 -9.88842 -9.88058 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-0.02001 -0.02149 0.00564 0.01402 0.08807 0.01351 -0.00098 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 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 1.13243 0.85922 0.97191 0.84139 1.26605 1.13617 1.00658 0.39109 0.23191 0.34574 1.17424 0.81417 0.72337 0.65191 0.87219 0.90202 0.91118 0.10862 0.17489 0.20203 1.17427 0.81427 0.72263 0.62415 0.89754 0.85142 0.91848 0.17288 0.03487 0.21586 1.17434 0.81379 0.74616 0.44698 0.89528 0.91271 0.80444 -0.06155 -0.05107 0.18096 1.17444 0.81379 0.75848 0.39457 0.89462 0.93031 0.73296 -0.07084 -0.11859 0.16526 1.17423 0.81415 0.72465 0.64045 0.87876 0.90488 0.90960 0.12333 0.14245 0.19346 1.17455 0.81371 0.79147 0.33310 0.89258 0.89020 0.71459 0.08055 0.10247 0.15675 1.17421 0.81417 0.71768 0.70372 0.86049 0.94686 0.88341 0.07522 0.23439 0.15672 1.17415 0.81425 0.72313 0.74081 0.92937 0.89800 0.92547 0.21889 0.18764 0.24238 1.17427 0.81418 0.72862 0.63896 0.86915 0.92677 0.88031 0.07477 0.22287 0.13480 1.17447 0.81412 0.76366 0.42981 0.90635 0.84588 0.83288 -0.01827 0.12441 0.13475 1.17440 0.81425 0.75366 0.57599 0.93871 0.85761 0.84470 0.19258 0.22511 0.24655 0.50819 0.26718 0.51223 0.25958 0.51456 0.27337 0.51231 0.26984 0.50828 0.24734 0.50757 0.26676 0.50529 0.24058 0.51388 0.26601 0.50667 0.24674 0.51071 0.24463 0.51360 0.24805 0.50805 0.26152 0.51490 0.28206 0.51825 0.25828 0.52086 0.25987 0.52123 0.25785 1.4927 3.6711 -0.7818 4.0394 -68.9249 -78.8344 -72.4793 1.9703 -2.0868 0.8353 4.4880 -5.4215 0.9336 1.9703 -2.0868 0.8353 17.8910 17.6294 -2.0018 0.4938 -5.6200 1.0996 4.3897 -3.9063 -5.7102 7.7142 -2450.1525 -895.6667 -195.4389 0.4083 -20.6027 47.3608 22.3898 -1.1296 11.7774 -556.3982 -461.5254 -167.4209 -24.6243 -0.1666 5.5822 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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217346 0.000000 3.683133 1.541432 0.000000 2.408917 2.542622 2.911766 0.000000 3.647133 1.524503 2.558093 1.380774 0.000000 2.435970 2.522920 1.540801 2.599894 2.926097 0.000000 1.271641 2.945763 2.544183 1.494702 2.494576 1.529805 0.000000 2.816568 3.970797 4.407844 1.520828 2.564486 3.958823 2.550443 0.000000 4.955518 2.556190 3.893879 2.550651 1.514695 4.432189 3.915484 3.069364 0.000000 3.386804 4.800792 5.362610 2.563165 3.453363 4.682701 3.338948 1.562000 3.761510 0.000000 4.424880 6.229971 6.777798 3.901952 4.806031 6.076743 4.641666 2.549342 4.877830 1.513077 0.000000 5.743298 7.081507 7.823280 4.958052 5.632744 7.232030 5.856582 3.647112 5.377102 2.552465 1.357285 0.000000 4.659323 1.112789 2.184152 3.124474 2.154741 2.858070 3.432935 4.499686 2.957042 5.004781 6.484301 7.247509 0.000000 5.188534 1.108235 2.193158 3.365105 2.156554 3.491496 3.928237 4.665569 2.638298 5.598878 6.953958 7.714604 1.768461 0.000000 4.560565 2.188807 1.106002 3.978896 3.507439 2.188987 3.502660 5.488655 4.723450 6.358553 7.805775 8.831259 2.472143 2.572498 0.000000 3.840250 2.175194 1.107394 3.125748 2.885095 2.175471 2.831406 4.477657 4.119212 5.676948 6.978297 8.061233 3.090202 2.478323 1.782141 0.000000 2.569195 3.504490 2.212690 3.466151 3.945891 1.103977 2.146726 4.677157 5.458008 5.433984 6.731060 7.963796 3.872695 4.365596 2.574366 2.527973 0.000000 2.922273 2.802298 2.182323 3.082951 3.292079 1.111032 2.145330 4.392538 4.703641 4.775213 6.221681 7.299623 2.686915 3.838045 2.510475 3.094233 1.777934 0.000000 2.442743 4.637466 4.748094 2.139504 3.378805 4.125702 2.621347 1.105580 4.052274 2.171364 2.753886 4.006332 5.261568 5.350560 5.833949 4.658613 4.608820 4.695098 0.000000 3.835138 4.254222 4.897822 2.181919 2.760941 4.747832 3.454017 1.104264 2.750729 2.191302 2.785583 3.594592 4.865085 4.718651 5.981248 4.839372 5.505782 5.243373 1.782827 0.000000 5.567062 2.914319 4.152857 3.206209 2.166932 4.953146 4.519172 3.689372 1.108976 4.625112 5.612118 6.090777 3.527075 2.603937 4.936080 4.130581 5.898912 5.387000 4.531537 3.154909 0.000000 5.042844 3.515729 4.742646 2.727868 2.198635 5.023104 4.204677 2.664199 1.100543 3.134697 4.030498 4.384681 3.857285 3.721485 5.651666 4.936790 6.024664 5.271663 3.699293 2.143579 1.788679 0.000000 5.659693 2.717523 4.228213 3.335763 2.162028 4.842132 4.561030 3.962177 1.107566 4.360753 5.515778 5.873006 2.726606 2.693091 4.870043 4.649504 5.920512 4.898934 4.998950 3.738125 1.772877 1.788959 0.000000 2.842681 4.917807 5.250998 2.755101 3.791843 4.294769 3.022299 2.171302 4.423482 1.108482 2.154349 3.254471 5.015756 5.857163 6.176004 5.671577 4.940672 4.248891 2.488109 3.085979 5.345064 3.990929 4.936116 0.000000 4.123457 4.591148 5.423791 2.824096 3.289234 4.922694 3.795952 2.202780 3.304477 1.107337 2.160744 2.682768 4.616596 5.324194 6.349126 5.867688 5.815403 4.860836 3.094117 2.558263 4.282634 2.639251 3.670463 1.785629 0.000000 4.302758 6.750583 7.090037 4.267818 5.357361 6.282305 4.779767 2.862774 5.599386 2.221915 1.102015 2.123804 7.109648 7.499120 8.138704 7.179123 6.781858 6.533796 2.617587 3.171833 6.242465 4.817867 6.349193 2.573896 3.121833 0.000000 6.547327 8.121083 8.821831 5.927678 6.650783 8.201718 6.778872 4.532659 6.363063 3.548204 2.146488 1.095980 8.325932 8.733314 9.849171 8.999853 8.876968 8.306088 4.720771 4.408583 6.999077 5.338503 6.889897 4.172055 3.775542 2.469222 0.000000 6.198489 6.921415 7.840623 5.091366 5.522726 7.369783 6.116502 3.974403 5.064391 2.824974 2.146021 1.097689 6.968179 7.495280 8.796770 8.169589 8.206258 7.339112 4.579318 3.842574 5.825721 4.056002 5.377969 3.573218 2.497035 3.113013 1.867940 0.000000 1.5381224 0.5387463 0.4202477 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= 150 150 150 150 150 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 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= 5158 LenP2D= 17702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.13D-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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.972586918039 -503.028868926462 -0.056282008423 -503.185599422536 -0.156730496074 -500.750140889701 2.435458532835 -502.966975971399 -2.216835081698 -503.254860829213 -0.287884857814 -503.269250614351 -0.014389785137 -503.269991913994 -0.000741299643 -503.270046024091 -0.000054110097 -503.270049621753 -0.000003597662 -503.269992877391 0.000056744362 -503.269993080913 -0.000000203522 -503.269993004708 0.000000076205 -503.269993105475 -0.000000100767 -503.269993107589 -0.000000002114 -503.269993108032 -0.000000000443 -503.269993108051 -0.000000000019 -503.269993108039 0.000000000012 -503.269993108 18 5.012002018122e+02 -2.553905280804e+03 8.576903925427e+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= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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. 5.87291613e-01 1.44432022e+00 -3.07595865e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033851983 -0.070665178 0.020716187 0.009035450 0.001498487 -0.000843788 0.010220022 0.003061633 -0.001010782 -0.007611792 -0.022210625 0.008916265 0.012844317 0.017362564 -0.006940658 0.009916371 -0.005771417 -0.003485763 0.032397175 0.059106501 -0.020014247 -0.000981919 -0.001879377 0.013190442 -0.012998395 0.006363321 -0.000064979 0.001766108 -0.003402277 -0.007358016 0.015415682 -0.007654716 0.001082355 -0.021527210 0.009337086 -0.002881673 0.000314314 0.000361262 -0.000522830 -0.002384536 0.000394472 -0.000291667 0.000309055 0.000321149 -0.000289489 -0.002131531 0.000001218 -0.000354735 -0.003901414 0.000812092 0.000976530 -0.001116987 0.002697668 -0.001115857 0.001178974 0.003382149 -0.004915971 -0.001514284 0.001671534 -0.002545426 0.000146882 0.002105857 0.004604478 -0.002339690 0.000219554 0.001167734 0.004635187 0.002133349 -0.002277357 0.001986647 -0.000122049 0.002631298 -0.002760401 0.000205447 0.000660597 -0.003703365 -0.003435242 0.003717706 -0.010709967 -0.003898754 0.006521884 0.007367289 0.008004290 -0.009272239 0.070665178 0.013318214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.280901239204 -503.280922804227 -0.000021565023 -503.280922689954 0.000000114273 -503.280922860725 -0.000000170771 -503.280922892302 -0.000000031577 -503.280922895966 -0.000000003665 -503.280922896423 -0.000000000456 -503.280922896446 -0.000000000024 -503.280922896453 -0.000000000007 -503.280922896 9 5.005849475219e+02 -2.536062492973e+03 8.491632298166e+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= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740379 -9.975551 -9.933883 -9.912529 -9.911264 -9.906517 -9.903362 -9.901331 -9.899105 -9.892894 -9.892338 -9.885503 -0.933316 -0.773691 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1.187327 1.533989 1.401858 1.366994 1.582954 1.698016 1.918459 1.939385 1.751953 1.540770 1.706273 2.365662 2.038639 1.792679 2.204369 1.777324 2.541924 1.939412 2.055505 1.820006 1.987203 1.872503 1.992744 2.025942 2.479646 2.098235 2.607319 2.828479 2.112999 1.845121 2.310980 2.046193 2.161912 2.563759 2.542395 2.660158 3.053520 2.980535 2.810313 3.070401 3.121130 3.040838 2.987211 2.890987 2.787651 2.746120 2.657930 2.683006 2.638765 2.602377 2.653178 2.703978 2.776365 2.656519 3.135330 2.693310 2.665210 2.713856 2.738832 2.746964 2.795569 2.811526 5.181222 57.414008 57.399583 57.413651 57.410757 57.405078 57.394624 57.393710 57.378021 57.381547 57.394446 57.396991 105.842512 5.005849475219D+02 PT1653.700S 2018-03-25T17:01:05.000+02:00 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 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.182496 -0.534615 -0.426362 0.137951 0.324996 -0.505966 0.050029 -0.566872 -0.854085 -0.464699 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74038 -9.97555 -9.93388 -9.91253 -9.91126 -9.90652 -9.90336 -9.90133 -9.89910 -9.89289 -9.89234 -9.88550 -0.93332 -0.77369 -0.72526 -0.70348 -0.67724 -0.63888 -0.62612 -0.57063 -0.53690 -0.51866 -0.49000 -0.44820 -0.42984 -0.42253 -0.40508 -0.39542 -0.38664 -0.37887 -0.36789 -0.36068 -0.35176 -0.34439 -0.33834 -0.33545 -0.32242 -0.30310 -0.30238 -0.29029 -0.28365 -0.28150 -0.22678 -0.21146 -0.18904 -0.08337 -0.01763 0.01935 0.07439 0.08191 0.10158 0.11027 0.11354 0.12038 0.12240 0.13233 0.13570 0.14617 0.15193 0.15563 0.16585 0.16900 0.17270 0.17954 0.18118 0.18407 0.19814 0.20529 0.20912 0.22348 0.22842 0.23506 0.24015 0.26275 0.26795 0.27718 0.28756 0.29273 0.30840 0.30974 0.31203 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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 C 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 1.13253 0.85915 0.97430 0.87009 1.25314 1.11843 0.99338 0.39659 0.26343 0.36819 1.17426 0.81418 0.72284 0.65507 0.86442 0.90025 0.91192 0.09817 0.15484 0.20463 1.17428 0.81428 0.72272 0.63073 0.89816 0.84476 0.91756 0.17531 0.03682 0.20501 1.17441 0.81383 0.74725 0.46658 0.88981 0.89909 0.79204 -0.05523 -0.07292 0.20031 1.17452 0.81384 0.75811 0.44129 0.88897 0.91747 0.71593 -0.08458 -0.08899 0.17535 1.17425 0.81416 0.72464 0.64604 0.86659 0.90924 0.90763 0.11499 0.15199 0.18550 1.17465 0.81375 0.78995 0.37409 0.89000 0.87414 0.68877 0.06885 0.08741 0.17682 1.17425 0.81417 0.72031 0.69378 0.84830 0.94586 0.88093 0.06646 0.25861 0.15346 1.17419 0.81428 0.72277 0.74479 0.93009 0.88664 0.91841 0.23214 0.18481 0.22433 1.17429 0.81419 0.72759 0.65570 0.86121 0.92904 0.87452 0.08141 0.20446 0.13953 1.17452 0.81414 0.76344 0.44712 0.89947 0.86905 0.79164 -0.02004 0.10691 0.17164 1.17446 0.81430 0.75360 0.58674 0.92600 0.87213 0.81053 0.17759 0.21216 0.27363 0.50776 0.26985 0.51204 0.26332 0.51408 0.27392 0.51247 0.27131 0.50925 0.24126 0.50636 0.27066 0.50865 0.24330 0.51504 0.26439 0.50493 0.25674 0.51151 0.23886 0.50726 0.26023 0.50871 0.25582 0.51377 0.28541 0.51474 0.26728 0.51319 0.27220 0.51314 0.27304 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229242 -0.500585 -0.419621 0.144826 0.288104 -0.495031 0.061569 -0.556144 -0.832446 -0.461936 -0.017893 -0.601130 0.222392 0.224645 0.212001 0.216226 0.249486 0.222982 0.248052 0.220571 0.238330 0.249632 0.232515 0.235470 0.200822 0.217980 0.214613 0.213814 0.00000 8.21754293e-01 1.54080086e+00 -1.68704918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0887 3.9163 -0.4288 4.4592 -68.4676 -78.1244 -73.1721 1.5222 -2.2199 -0.4039 4.7871 -4.8697 0.0826 1.5222 -2.2199 -0.4039 25.0607 19.0565 1.5548 2.9465 -7.1905 4.5744 9.1823 -4.5300 -0.0785 6.9489 -2544.5144 -922.7217 -182.8607 -28.8349 -38.7321 0.5524 -5.1277 -5.1157 -9.6196 -566.7939 -486.2083 -167.0915 -30.0310 1.9580 -6.6312 0 -503.2809229 5.245E-9 2.644E-5 3.5590816,-3.6204979,0.0614163,1.1317138,-1.6504722,-0.3003009 C01 [X(C11H16O1)] 0.8217543 1.5408009 -0.1687049 @ 0.000018573 0.000063042 0.000005865 0.000023649 -0.000013671 -0.000018292 -0.000013528 -0.000006486 -0.000012386 0.000010327 0.000071433 0.000053517 -0.000040413 -0.000014283 0.000056636 0.000041770 0.000052767 0.000006427 -0.000042095 -0.000118883 -0.000044471 -0.000023670 -0.000002117 -0.000067110 -0.000025916 -0.000038460 -0.000027173 0.000043106 -0.000006185 0.000045564 -0.000022716 0.000013627 0.000001007 0.000017990 -0.000028037 0.000017124 0.000008378 0.000003862 -0.000010631 -0.000003556 -0.000002646 -0.000005218 0.000003224 0.000002119 -0.000008076 0.000001910 0.000001689 -0.000005777 0.000000238 -0.000002343 0.000004205 -0.000008404 -0.000019439 -0.000000994 0.000007147 -0.000001935 0.000016420 0.000005417 0.000010478 0.000001693 0.000024344 0.000003373 -0.000005589 0.000001514 0.000004392 0.000001138 0.000007946 0.000012382 -0.000011413 -0.000004788 0.000000869 0.000000066 -0.000005519 -0.000007354 -0.000005995 0.000002662 -0.000002262 0.000010409 -0.000013495 0.000013992 0.000005545 -0.000014093 0.000010074 -0.000002491 148.1171 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000278208 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22740.inp" -scrdir="/scratch/" chk=000278208-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278208 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000149 0.000036 0.020067 0.004060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.264336e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.0333751350 152 352 152 45 45 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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217346 0.000000 3.683133 1.541433 0.000000 2.408918 2.542622 2.911766 0.000000 3.647133 1.524503 2.558094 1.380774 0.000000 2.435970 2.522921 1.540801 2.599894 2.926097 0.000000 1.271641 2.945763 2.544183 1.494703 2.494577 1.529804 0.000000 2.816569 3.970798 4.407845 1.520829 2.564486 3.958823 2.550444 0.000000 4.955519 2.556190 3.893880 2.550651 1.514694 4.432189 3.915484 3.069364 0.000000 3.386805 4.800793 5.362611 2.563166 3.453363 4.682702 3.338949 1.562001 3.761511 0.000000 4.424881 6.229972 6.777799 3.901953 4.806032 6.076743 4.641667 2.549342 4.877831 1.513078 0.000000 5.743298 7.081506 7.823280 4.958053 5.632744 7.232029 5.856582 3.647112 5.377102 2.552465 1.357284 0.000000 4.659323 1.112789 2.184151 3.124474 2.154741 2.858069 3.432935 4.499686 2.957042 5.004781 6.484301 7.247509 0.000000 5.188534 1.108234 2.193158 3.365105 2.156555 3.491495 3.928237 4.665570 2.638298 5.598879 6.953959 7.714604 1.768460 0.000000 4.560565 2.188807 1.106002 3.978895 3.507439 2.188987 3.502659 5.488655 4.723450 6.358553 7.805775 8.831258 2.472142 2.572497 0.000000 3.840250 2.175194 1.107394 3.125748 2.885096 2.175471 2.831405 4.477658 4.119212 5.676949 6.978298 8.061233 3.090201 2.478323 1.782140 0.000000 2.569194 3.504490 2.212690 3.466151 3.945891 1.103977 2.146725 4.677157 5.458008 5.433985 6.731060 7.963795 3.872694 4.365596 2.574366 2.527973 0.000000 2.922273 2.802298 2.182323 3.082950 3.292079 1.111032 2.145329 4.392537 4.703640 4.775213 6.221681 7.299622 2.686914 3.838044 2.510475 3.094233 1.777933 0.000000 2.442743 4.637467 4.748095 2.139505 3.378806 4.125702 2.621348 1.105581 4.052274 2.171365 2.753886 4.006331 5.261568 5.350560 5.833949 4.658613 4.608821 4.695098 0.000000 3.835138 4.254222 4.897822 2.181919 2.760940 4.747831 3.454018 1.104264 2.750728 2.191303 2.785584 3.594592 4.865084 4.718651 5.981248 4.839372 5.505782 5.243372 1.782828 0.000000 5.567062 2.914318 4.152857 3.206209 2.166932 4.953146 4.519173 3.689373 1.108976 4.625113 5.612118 6.090777 3.527075 2.603937 4.936080 4.130581 5.898912 5.387000 4.531538 3.154909 0.000000 5.042844 3.515729 4.742646 2.727868 2.198634 5.023103 4.204677 2.664198 1.100542 3.134697 4.030499 4.384681 3.857284 3.721485 5.651665 4.936790 6.024663 5.271662 3.699293 2.143578 1.788679 0.000000 5.659693 2.717524 4.228214 3.335763 2.162028 4.842132 4.561030 3.962178 1.107566 4.360754 5.515779 5.873006 2.726606 2.693092 4.870043 4.649505 5.920513 4.898933 4.998951 3.738125 1.772876 1.788960 0.000000 2.842681 4.917807 5.250998 2.755101 3.791843 4.294769 3.022299 2.171302 4.423482 1.108483 2.154350 3.254471 5.015756 5.857164 6.176004 5.671577 4.940672 4.248890 2.488109 3.085979 5.345065 3.990929 4.936117 0.000000 4.123457 4.591148 5.423791 2.824096 3.289233 4.922694 3.795953 2.202780 3.304477 1.107337 2.160745 2.682768 4.616596 5.324194 6.349125 5.867688 5.815402 4.860835 3.094117 2.558263 4.282634 2.639250 3.670463 1.785629 0.000000 4.302758 6.750583 7.090037 4.267818 5.357360 6.282305 4.779767 2.862773 5.599386 2.221914 1.102015 2.123804 7.109647 7.499120 8.138703 7.179123 6.781858 6.533795 2.617586 3.171833 6.242465 4.817867 6.349193 2.573896 3.121834 0.000000 6.547328 8.121083 8.821832 5.927679 6.650783 8.201719 6.778873 4.532659 6.363063 3.548204 2.146488 1.095981 8.325932 8.733315 9.849171 8.999854 8.876968 8.306089 4.720771 4.408583 6.999078 5.338503 6.889897 4.172056 3.775543 2.469223 0.000000 6.198489 6.921415 7.840624 5.091366 5.522726 7.369783 6.116503 3.974403 5.064391 2.824974 2.146021 1.097690 6.968180 7.495281 8.796771 8.169590 8.206259 7.339112 4.579318 3.842574 5.825721 4.056002 5.377970 3.573218 2.497036 3.113013 1.867940 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,3,2,8,6,5,4,7,1/CRV:1.3,3.3,9.3,10.3,11.3,12.1/rA:28O1CCC3C3CC3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s1s4s6;s4;s5;s8;s10;s11;s2;s2;s3;s3;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5381222 0.5387463 0.4202476 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= 5158 LenP2D= 17702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.13D-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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.994248903069 -503.010334581444 -0.016085678375 -503.153141318014 -0.142806736570 -502.685854071756 0.467287246258 -503.243469749595 -0.557615677838 -503.280357567190 -0.036887817595 -503.280716016026 -0.000358448835 -503.280832058602 -0.000116042577 -503.280841872478 -0.000009813875 -503.280923888209 -0.000082015731 -503.280923121701 0.000000766507 -503.280924189473 -0.000001067771 -503.280924169605 0.000000019867 -503.280924228861 -0.000000059255 -503.280924230640 -0.000000001780 -503.280924230662 -0.000000000022 -503.280924230683 -0.000000000021 -503.280924230682 0.000000000001 -503.280924231 18 5.005849440535e+02 -2.536062394632e+03 8.491631512131e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 5.53D-15 1.15D-09 XBig12= 3.06D+02 9.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 1.02D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.29D-01 4.16D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 6.34D-05 8.22D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 3.00D-09 5.20D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.07D-13 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.751 -0.900 132.787 -3.784 5.149 82.068 215.951 -18.782 286.713 -7.771 21.740 139.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.400S 2018-03-25T17:05:45.000+02:00 -18.74038 -9.97555 -9.93389 -9.91253 -9.91127 -9.90652 -9.90336 -9.90133 -9.89911 -9.89289 -9.89234 -9.88550 -0.93332 -0.77369 -0.72526 -0.70348 -0.67724 -0.63888 -0.62612 -0.57063 -0.53690 -0.51866 -0.49000 -0.44820 -0.42984 -0.42252 -0.40508 -0.39542 -0.38664 -0.37887 -0.36789 -0.36068 -0.35176 -0.34439 -0.33834 -0.33545 -0.32242 -0.30310 -0.30238 -0.29029 -0.28365 -0.28150 -0.22678 -0.21147 -0.18904 -0.08337 -0.01763 0.01935 0.07439 0.08192 0.10158 0.11027 0.11354 0.12038 0.12240 0.13233 0.13570 0.14617 0.15193 0.15563 0.16585 0.16900 0.17270 0.17954 0.18118 0.18407 0.19814 0.20529 0.20912 0.22348 0.22842 0.23506 0.24015 0.26275 0.26795 0.27718 0.28756 0.29272 0.30840 0.30973 0.31203 0.32056 0.32352 0.34580 0.35309 0.36669 0.37809 0.38769 0.39330 0.40771 0.42167 0.43219 0.43805 0.44622 0.45510 0.47242 0.47687 0.49995 0.50683 0.52039 0.53648 0.54359 0.56920 0.57571 0.59710 0.62430 0.64743 0.66106 0.73430 0.78266 0.79715 0.81288 0.84741 0.86497 0.89270 0.90142 0.91440 0.95136 0.97206 0.97835 1.01671 1.04253 1.07944 1.09011 1.09566 1.10565 1.12139 1.13761 1.13962 1.15572 1.17544 1.20269 1.21275 1.25828 1.29819 1.34298 1.36342 1.38907 1.45014 1.72120 22.35670 22.44343 22.56820 22.57227 22.61100 22.62775 22.64877 22.66370 22.67959 22.70036 22.76205 41.57331 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229233 -0.500564 -0.419690 0.144695 0.288132 -0.494928 0.061580 -0.556105 -0.832399 -0.461940 -0.017873 -0.601161 0.222390 0.224643 0.212002 0.216234 0.249470 0.222953 0.248051 0.220567 0.238323 0.249623 0.232512 0.235471 0.200823 0.217983 0.214616 0.213825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.229233 -0.053530 0.008546 0.144695 0.288132 -0.022505 0.061580 -0.087487 -0.111941 -0.025646 0.200110 -0.172720 0.00000 -8.51331730e-01 1.52128447e+00 1.96643294e-01 1.47751196e+02 -8.99719615e-01 1.32786832e+02 -3.78443566e+00 5.14902628e+00 8.20678350e+01 -12.4440 0.0003 0.0006 0.0006 6.9909 11.9017 39.6187 57.5418 70.0668 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 39.4348 57.5312 69.9799 91.2604 109.4743 123.3004 140.7190 228.0235 247.9312 311.2066 346.5994 364.0294 418.1834 421.1762 470.9546 496.8202 525.3908 550.2564 610.1632 661.9285 729.7786 756.9590 835.2970 856.6970 880.7560 904.8466 927.1180 939.1658 977.7456 993.4719 1007.2103 1016.9557 1028.9288 1064.3993 1072.7118 1118.9833 1132.7729 1138.3234 1188.2919 1192.3644 1212.9205 1245.1416 1257.5711 1276.1607 1291.7444 1313.2639 1318.3280 1326.9041 1350.8569 1357.8648 1391.5365 1425.0781 1438.2351 1448.9340 1452.5851 1460.7268 1464.4888 1472.6819 1487.4837 1569.5069 1637.2919 1657.1783 2941.1245 2965.5319 2966.5756 2974.5460 2988.9958 3007.1139 3009.9579 3029.1061 3034.1416 3051.3152 3065.1157 3067.8573 3076.1696 3089.5437 3108.8291 3191.7333 3.8125 3.1061 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