Gaussian 09 GINC-KIMIK2073 CBGUSER 000254924 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.11179999999996 0 1 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1041.inp" -scrdir="/scratch/" chk=000254924.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 000254924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 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 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 10 8 12 18 10 12 12 22 23 13 7 8 10 9 14 15 11 13 16 17 19 20 21 1.2102 1.4189 1.4261 1.0175 1.4346 1.3162 1.4176 1.0133 1.0237 1.156 1.4988 1.3628 1.4893 1.5406 1.1108 1.1145 1.491 1.4506 1.1137 1.1243 1.1005 1.1009 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 10 12 12 22 7 7 8 6 6 6 9 9 14 2 2 6 7 7 7 13 13 16 1 1 3 8 8 8 19 19 20 2 2 3 2 2 2 3 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 18 18 12 22 23 23 8 10 10 9 14 15 14 15 15 6 11 11 13 16 17 16 17 17 3 6 6 19 20 21 20 21 21 3 4 4 118.484 119.7965 121.2529 121.4139 116.4695 113.4135 111.4223 122.9931 115.8541 121.1502 111.0719 111.2725 108.9733 110.1638 109.2411 105.9648 119.9368 114.396 125.6649 111.3361 110.6457 108.9601 110.1536 110.278 105.2911 119.436 124.6932 115.8703 112.4306 112.1681 111.388 107.9322 106.3307 106.2124 123.0167 115.4632 121.4239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 5 5 13 13 9 9 21 21 -1 -2 179.8005 estimate D2E/DX2|estimate D2E/DX2 179.7364 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 12 12 18 18 8 8 18 18 12 12 10 10 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 2 2 2 6 6 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 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 8 12 12 12 12 10 10 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 11 6 11 3 4 3 4 1 6 2 4 2 3 2 3 9 14 15 9 14 15 2 11 2 11 1 3 1 3 13 16 17 13 16 17 13 16 17 19 20 21 19 20 21 -1.2119 179.3138 -173.4744 7.0513 1.9231 -174.553 174.068 -2.4081 -176.2746 3.961 -3.433 172.8383 -49.5698 133.8928 179.1131 2.5757 -117.1286 5.9937 122.4791 63.4546 -173.4231 -56.9377 -177.3453 2.0653 2.0414 -178.5479 -3.6235 176.127 176.9481 -3.3014 171.0518 48.2012 -67.1037 47.2945 -75.5561 169.139 -68.7145 168.4349 53.13 57.934 -63.9276 177.1673 -121.5052 116.6332 -2.2719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 4851 NPrTT= 25056 LenC2= 4521 LenP2D= 15683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.29D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00223 0.00251 0.00366 0.01093 0.01268 0.01424 0.01529 0.01595 0.01853 0.02196 0.03587 0.04446 0.04800 0.05476 0.05733 0.06011 0.06090 0.07245 0.07281 0.08625 0.09231 0.12819 0.15311 0.15591 0.15957 0.15996 0.16014 0.16047 0.16140 0.16416 0.21275 0.22196 0.23404 0.23642 0.23961 0.24783 0.25275 0.26316 0.29044 0.30272 0.31284 0.32182 0.32376 0.32631 0.32791 0.33391 0.33594 0.33675 0.33918 0.35810 0.37422 0.38153 0.39996 0.41971 0.42247 0.43847 0.44734 0.47284 0.53805 0.58660 0.83863 1.21324 RFO step: Lambda=-2.03517273D-08. 1 2 3 0.00140255 0.00000283 0.00000000 0.00000274 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.40373 2.66908 2.63917 1.93012 2.67548 2.50592 2.61056 1.92028 1.92295 2.25642 2.86112 2.60985 2.83092 2.95580 2.08417 2.08874 2.85722 2.77955 2.09120 2.08914 2.09213 2.09190 2.07591 2.10715 2.06653 2.10947 2.08842 2.16472 2.02534 2.09221 2.17054 2.02609 2.08656 1.94550 1.95643 1.89227 1.91586 1.87262 1.87780 2.06814 1.99095 2.22401 1.95866 1.92606 1.88220 1.89567 1.91765 1.88217 2.11247 2.10789 2.06283 1.93929 1.93804 1.94711 1.88055 1.88065 1.87521 2.15240 2.04716 2.08362 3.12574 3.15023 0.01068 -3.11744 -3.12238 0.03270 -0.02352 3.12343 3.10932 -0.02691 -3.11192 0.03312 -0.00009 3.13604 -0.05433 3.09240 3.13345 -0.00300 -1.94421 0.21128 2.28155 1.20039 -2.92731 -0.85704 -3.11600 0.01010 0.02249 -3.13460 -0.04408 3.09408 3.10037 -0.04466 3.06832 0.95144 -1.10040 0.88997 -1.22692 3.00443 -1.14563 3.02067 0.96883 1.23861 -0.85422 -2.94552 -1.88807 2.30229 0.21099 0.00004 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00005 0.00004 -0.00007 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00011 -0.00012 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00006 0.00001 0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00008 -0.00004 0.00003 0.00024 0.00027 0.00048 -0.00014 -0.00007 -0.00039 -0.00032 0.00012 0.00016 0.00003 -0.00004 -0.00052 -0.00045 -0.00006 0.00000 0.00021 0.00025 0.00022 0.00012 0.00017 0.00013 0.00008 -0.00016 0.00017 -0.00007 -0.00014 -0.00018 -0.00022 -0.00026 -0.00010 -0.00011 -0.00008 -0.00011 -0.00012 -0.00009 -0.00012 -0.00013 -0.00010 0.00307 0.00305 0.00309 0.00329 0.00328 0.00332 0.00006 -0.00004 0.00007 0.00000 0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00015 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00007 -0.00004 -0.00002 0.00001 0.00007 -0.00008 -0.00011 0.00009 0.00002 0.00000 -0.00006 0.00004 -0.00001 -0.00002 0.00005 0.00002 0.00011 -0.00014 -0.00005 0.00002 -0.00005 0.00003 0.00003 0.00003 -0.00005 0.00003 0.00002 0.00000 0.00002 0.00002 0.00003 -0.00008 0.00000 -0.00001 -0.00005 0.00007 0.00010 0.00006 -0.00006 0.00008 -0.00029 -0.00015 0.00006 0.00003 0.00030 0.00027 -0.00001 -0.00001 -0.00002 0.00000 0.00015 0.00012 -0.00003 -0.00006 -0.00023 -0.00029 -0.00023 -0.00013 -0.00019 -0.00013 0.00013 -0.00003 0.00003 -0.00013 -0.00009 -0.00009 0.00001 0.00001 0.00007 0.00006 0.00004 0.00015 0.00014 0.00013 0.00010 0.00009 0.00008 0.00106 0.00101 0.00097 0.00121 0.00116 0.00113 0.00002 -0.00005 0.00006 0.00000 0.00009 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00011 0.00000 0.00002 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00007 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00018 0.00013 0.00004 -0.00001 -0.00007 0.00002 0.00004 -0.00001 0.00004 0.00002 0.00022 -0.00025 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00004 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00002 -0.00003 0.00032 -0.00002 0.00033 -0.00008 -0.00004 -0.00009 -0.00005 0.00011 0.00015 0.00001 -0.00003 -0.00037 -0.00033 -0.00009 -0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00021 -0.00019 0.00019 -0.00020 -0.00023 -0.00027 -0.00021 -0.00026 -0.00003 -0.00005 -0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00002 0.00412 0.00406 0.00407 0.00450 0.00444 0.00445 2.40375 2.66904 2.63923 1.93012 2.67556 2.50591 2.61056 1.92029 1.92294 2.25642 2.86110 2.60982 2.83081 2.95580 2.08418 2.08875 2.85726 2.77953 2.09120 2.08915 2.09210 2.09188 2.07598 2.10711 2.06657 2.10947 2.08843 2.16473 2.02536 2.09217 2.17036 2.02622 2.08660 1.94550 1.95635 1.89230 1.91589 1.87261 1.87784 2.06816 1.99117 2.22375 1.95865 1.92607 1.88217 1.89569 1.91767 1.88217 2.11247 2.10793 2.06278 1.93931 1.93808 1.94709 1.88057 1.88060 1.87519 2.15239 2.04710 2.08368 3.12576 3.15024 0.01065 -3.11712 -3.12239 0.03303 -0.02360 3.12339 3.10923 -0.02696 -3.11181 0.03327 -0.00008 3.13601 -0.05470 3.09207 3.13335 -0.00306 -1.94423 0.21124 2.28153 1.20039 -2.92733 -0.85704 -3.11579 0.00991 0.02268 -3.13480 -0.04431 3.09381 3.10015 -0.04492 3.06829 0.95139 -1.10044 0.89000 -1.22689 3.00446 -1.14565 3.02063 0.96881 1.24273 -0.85017 -2.94145 -1.88356 2.30673 0.21544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.008212 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.645500e-08 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 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 10 8 12 18 10 12 12 22 23 13 7 8 10 9 14 15 11 13 16 17 19 20 21 1.272 1.4124 1.3966 1.0214 1.4158 1.3261 1.3814 1.0162 1.0176 1.194 1.514 1.3811 1.4981 1.5641 1.1029 1.1053 1.512 1.4709 1.1066 1.1055 1.1071 1.107 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 10 12 12 22 7 7 8 6 6 6 9 9 14 2 2 6 7 7 7 13 13 16 1 1 3 8 8 8 19 19 20 2 2 3 2 2 2 3 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 18 18 12 22 23 23 8 10 10 9 14 15 14 15 15 6 11 11 13 16 17 16 17 17 3 6 6 19 20 21 20 21 21 3 4 4 120.7308 118.4034 120.864 119.6575 124.0291 116.0435 119.8749 124.3626 116.0862 119.5511 111.4691 112.095 108.4194 109.7705 107.2935 107.59 118.4955 114.0731 127.4262 112.2228 110.3553 107.8422 108.614 109.8733 107.8405 121.0355 120.773 118.1912 111.1134 111.0413 111.5612 107.7475 107.7532 107.4414 123.3235 117.2933 119.3824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 5 13 9 21 -1 179.0915 -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 12 12 18 18 8 8 18 18 12 12 10 10 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 2 2 2 6 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 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 12 12 12 12 10 10 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 11 6 11 3 4 3 4 1 6 2 4 2 3 2 3 9 14 15 9 14 15 2 11 2 11 1 3 1 3 13 16 17 13 16 17 13 16 17 19 20 21 19 20 0.6118 -178.6159 -178.899 1.8733 -1.3477 178.9595 178.1509 -1.5418 -178.2998 1.8976 -0.0049 179.6818 -3.1129 177.1817 179.5333 -0.1721 -111.3949 12.1052 130.7229 68.7775 -167.7224 -49.1047 -178.5336 0.5785 1.2884 -179.5995 -2.5257 177.2775 177.6379 -2.559 175.8021 54.5136 -63.0481 50.9913 -70.2972 172.1411 -65.6399 173.0717 55.5099 70.9671 -48.9433 -168.7658 -108.1782 131.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11179999999996 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.050965 0.000000 2.286731 2.410676 0.000000 4.666363 2.404516 2.384850 0.000000 5.320841 7.097220 6.969081 8.943708 0.000000 2.394707 2.408419 2.478032 4.192273 4.870688 0.000000 2.854698 3.809861 3.824383 5.689454 3.476947 1.498755 0.000000 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0.00087 0.01413 0.00140 0.00259 0.00531 -0.00924 0.00015 -0.02376 -0.01740 0.03173 -0.01217 0.03435 -0.00030 0.12881 0.01563 0.03221 0.02756 -0.02594 -0.00510 0.00445 0.03145 -0.02328 -0.01120 0.00996 -0.00307 -0.00577 0.00064 0.00206 -0.00168 -0.01240 0.04643 0.00528 0.00143 0.01417 0.03535 0.09508 -0.05071 0.40679 -0.53680 -0.36322 -0.17794 0.63207 0.72901 1.13531 -0.55733 0.19973 -0.63287 0.13394 -0.55475 -0.14505 0.06602 0.00637 -0.45775 0.10506 -0.30048 -0.12450 0.18631 -0.01542 0.11193 0.12109 0.10646 -0.06500 0.01654 0.16008 -0.10991 -0.42171 0.23514 -0.23566 -0.25414 -0.23844 -0.46211 0.31281 0.14946 -0.07685 -0.16866 -0.16098 0.21568 0.46432 -0.03152 0.04157 -0.05928 0.59414 -0.17316 0.12653 -0.44693 0.75150 0.08000 -0.16523 0.83817 -0.16760 0.18863 0.48184 -0.25493 -0.39198 0.16453 0.62895 -0.73918 0.40476 -0.22010 0.19005 -0.89080 -0.06172 1.12027 -1.41550 -0.53941 0.20678 0.16583 -0.14772 -0.02039 0.43344 0.08105 -0.00397 0.04692 0.19361 0.10833 0.02904 0.13146 0.25129 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1.15913 0.83119 0.82338 0.74376 0.98332 0.97335 1.16274 0.14969 0.14884 0.45292 1.15969 0.83038 0.88205 0.71429 0.96586 1.07645 0.91072 -0.00304 0.18441 0.31126 1.15923 0.83115 0.83425 0.76178 0.92594 1.04311 1.14068 0.16631 0.27275 0.46202 1.16033 0.82969 0.94534 0.72264 1.07906 0.84184 0.83239 0.15722 0.21338 0.21507 1.17428 0.81395 0.74530 0.42381 0.90380 0.89937 0.82132 -0.02967 -0.07875 0.22903 1.17423 0.81416 0.71993 0.70455 0.86060 0.93569 0.88631 0.08085 0.20227 0.14151 1.17442 0.81394 0.76217 0.32822 0.80636 0.95425 0.79369 -0.06102 -0.04459 0.19150 1.17421 0.81424 0.72432 0.65169 0.82994 0.96695 0.90605 0.04833 0.21587 0.12365 1.17445 0.81396 0.78877 0.26739 0.86016 0.90553 0.76317 0.09104 0.15807 0.17820 1.17413 0.81430 0.72190 0.71554 0.94346 0.88029 0.93387 0.23982 0.15942 0.20788 1.17446 0.81442 0.78223 0.22261 0.86362 0.85381 0.79658 0.01213 0.21121 0.18109 1.17461 0.81371 0.78567 0.30395 0.95666 0.79102 0.79376 0.12817 0.21309 0.20955 0.51393 0.28356 0.50488 0.24120 0.50210 0.25046 0.48923 0.19719 0.49405 0.18961 0.50784 0.24448 0.50787 0.24088 0.50720 0.24195 0.50150 0.20155 0.48754 0.17442 7.9698 -6.7279 0.7042 10.4537 -84.5009 -77.0195 -76.0432 -7.6846 2.4684 -1.2003 -5.3130 2.1684 3.1447 -7.6846 2.4684 -1.2003 288.1332 -23.9698 17.0840 7.8351 6.6286 16.3099 -11.7287 10.2627 6.7182 -3.1388 -3329.8388 -816.2186 -168.1241 -6.1749 27.0952 -17.2806 45.5578 29.2245 46.8169 -564.4174 -530.1250 -155.7809 -13.0262 2.5771 13.7194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066310 0.000000 2.340824 2.396618 0.000000 4.677821 2.372387 2.337621 0.000000 5.323060 7.212579 7.057687 9.031973 0.000000 2.410818 2.400739 2.500521 4.165018 4.972011 0.000000 2.827754 3.830114 3.849678 5.675076 3.556195 1.514037 0.000000 3.642884 1.412418 2.848949 3.678856 5.903269 1.381071 2.561268 0.000000 3.076493 4.742823 4.478868 6.413467 2.664821 2.544082 1.564143 3.583766 0.000000 1.272001 2.794592 1.415801 3.638484 5.679395 1.498057 2.555614 2.488436 3.169783 0.000000 4.998312 2.454214 4.349224 4.819425 6.015973 2.594517 3.154928 1.511974 4.145876 3.937476 0.000000 3.530918 1.396590 1.326076 1.381447 7.667543 2.785038 4.294065 2.441592 5.070308 2.370856 3.766083 0.000000 4.255981 6.089744 5.893575 7.856775 1.194046 3.849586 2.519974 4.825305 1.470873 4.534040 5.098595 6.499310 0.000000 3.908079 4.117130 4.666714 6.222926 3.538721 2.182856 1.102893 2.720512 2.197714 3.498171 2.745507 4.870246 2.714717 0.000000 2.649070 4.448247 4.066089 6.060814 3.661992 2.138122 1.105313 3.308142 2.167055 2.724533 3.998967 4.707810 2.789265 1.781821 0.000000 3.654822 4.552694 4.603883 6.276998 3.195886 2.762334 2.208007 3.469171 1.106614 3.494035 3.886256 4.997999 2.104078 2.611478 3.090583 0.000000 2.391651 4.951044 4.137701 6.255218 3.218939 2.790250 2.174482 4.007075 1.105526 2.847643 4.870638 4.969486 2.119245 3.086816 2.437779 1.787847 0.000000 5.087009 1.021375 3.309962 2.578161 7.954746 3.316618 4.652826 2.100133 5.566089 3.815529 2.561036 2.111209 6.864040 4.767471 5.324449 5.265997 5.865393 0.000000 5.587657 2.836483 4.820510 5.066278 6.694851 3.246435 3.779687 2.172023 4.989050 4.514500 1.107106 4.140798 5.850876 3.259540 4.421685 4.874582 5.706004 2.756331 0.000000 5.692586 2.675487 4.799898 4.894204 6.641815 3.367468 4.023715 2.171028 4.752358 4.581955 1.106987 4.030645 5.725788 3.656917 4.962885 4.250882 5.462591 2.460673 1.788367 0.000000 5.112692 3.391221 4.949970 5.757777 5.131047 2.765032 2.759966 2.171082 3.618325 4.245218 1.098525 4.595290 4.325860 2.065651 3.654679 3.383614 4.517777 3.625684 1.781604 1.777964 0.000000 5.601104 2.621641 3.279033 1.016171 9.671438 4.780379 6.287575 4.029571 7.082477 4.488692 4.914626 2.124183 8.508274 6.700423 6.746396 6.861108 7.035832 2.412944 5.048540 4.832450 5.939706 0.000000 4.738779 3.277133 2.490553 1.017579 9.480203 4.731134 6.202950 4.478876 6.851531 3.902502 5.728551 2.044076 8.300434 6.869175 6.478816 6.781051 6.536206 3.586488 5.997778 5.851374 6.614926 1.760168 0.000000 1.6060689 0.4377864 0.3562095 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= 146 146 146 146 146 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 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= 4851 NPrTT= 25056 LenC2= 4509 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -603.989889496758 -603.197180031251 0.792709465507 -603.910144434530 -0.712964403278 -604.241781397642 -0.331636963112 -604.253286977358 -0.011505579716 -604.288926017080 -0.035639039722 -604.290827541152 -0.001901524073 -604.291052087303 -0.000224546151 -604.291088539307 -0.000036452004 -604.291097919629 -0.000009380322 -604.291075828536 0.000022091093 -604.291075846768 -0.000000018232 -604.291076122134 -0.000000275366 -604.291076159905 -0.000000037770 -604.291076181453 -0.000000021549 -604.291076183206 -0.000000001753 -604.291076183266 -0.000000000060 -604.291076183294 -0.000000000028 -604.291076183298 -0.000000000005 -604.291076183 19 6.018264468779e+02 -2.903159007622e+03 9.499332232874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13556966e+00 -2.64697879e+00 2.77042161e-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 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.047774155 0.067156059 0.000550448 -0.004404729 0.023126479 -0.002591129 0.006692908 -0.000322304 -0.003491251 -0.012004599 0.007440406 0.008993472 -0.083641420 -0.012754070 0.013873151 -0.006046366 0.013347898 0.002229117 -0.002868270 -0.003725797 0.012938674 0.021421398 -0.009258946 0.000020101 0.006914388 0.014072452 -0.011583042 0.052598549 -0.064519984 -0.000771200 -0.012418452 -0.010899513 0.003777845 0.002344686 -0.015250654 -0.002617578 0.070362618 0.011978057 -0.015582000 -0.000628058 0.006418119 -0.002238074 -0.000355828 -0.000840711 -0.005226490 -0.003008931 -0.000586151 0.004085698 -0.002530677 -0.010256824 0.003193826 0.001999800 -0.001993694 -0.001751976 0.003752818 -0.001113418 0.002288022 0.002467783 -0.001689484 -0.003441870 0.006016685 -0.000867761 -0.001526759 0.006137201 -0.011254301 0.002181742 -0.005027349 0.001794144 -0.003310727 0.083641420 0.020746267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -604.306687913899 -604.306838451029 -0.000150537130 -604.306838331374 0.000000119655 -604.306731024249 0.000107307124 -604.306729544892 0.000001479357 -604.306731418410 -0.000001873519 -604.306731386517 0.000000031893 -604.306731427936 -0.000000041419 -604.306731428655 -0.000000000719 -604.306731429095 -0.000000000440 -604.306731429117 -0.000000000022 -604.306731429120 -0.000000000003 -604.306731429 12 6.014126441950e+02 -2.892350771626e+03 9.448519267706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721730 -14.080196 -14.046678 -14.002370 -13.991633 -10.042102 -9.991379 -9.988613 -9.938518 -9.934307 -9.933940 -9.929200 -9.920435 -0.958610 -0.922945 -0.867202 -0.825492 -0.821722 -0.760550 -0.721136 -0.676801 -0.627741 -0.599705 -0.580219 -0.539361 -0.509688 -0.483137 -0.479466 -0.455829 -0.433976 -0.420158 -0.402370 -0.398988 -0.387620 -0.379748 -0.357153 -0.340751 -0.336038 -0.324453 -0.307508 -0.289970 -0.280208 -0.276159 -0.227707 -0.225720 -0.210343 -0.190463 -0.065825 -0.044965 -0.003938 0.002991 0.004793 0.043265 0.061239 0.066135 0.078317 0.092501 0.107325 0.111431 0.118844 0.129772 0.143421 0.145653 0.161149 0.171407 0.179423 0.193107 0.198664 0.216767 0.222047 0.232825 0.237450 0.249209 0.255913 0.266276 0.279956 0.289047 0.302043 0.314725 0.317759 0.330891 0.338593 0.347272 0.360025 0.368567 0.383667 0.390420 0.403410 0.412408 0.428330 0.437129 0.441623 0.468664 0.478668 0.490945 0.510412 0.516808 0.533584 0.540088 0.555385 0.583680 0.607822 0.632436 0.646184 0.655621 0.682652 0.696796 0.728665 0.755138 0.795415 0.807697 0.812588 0.825781 0.852332 0.861388 0.898504 0.903750 0.920247 0.941772 0.967824 0.992159 1.025226 1.031300 1.077937 1.086480 1.097262 1.128413 1.150060 1.217786 1.258874 1.265873 1.297695 1.309870 1.389656 1.425217 1.448873 1.735908 22.326611 22.402400 22.486285 22.543912 22.593218 22.621835 22.657081 22.717788 31.410150 31.461799 31.496253 31.536526 41.588394 29.117304 22.044590 22.046209 22.047994 22.044948 15.959078 15.956734 15.956816 15.949750 15.955328 15.956927 15.954212 15.957043 1.895270 2.495704 1.964928 2.206705 2.095651 1.615562 1.531105 1.535430 1.663586 1.706736 1.590700 1.548615 1.410414 1.682442 1.482802 1.370880 1.110313 1.079825 1.461241 1.115389 1.188367 1.327654 1.443218 1.440162 2.138434 1.413933 1.457539 1.949149 1.487208 1.422255 1.796726 1.903243 1.875416 2.352784 1.849405 1.966437 1.716454 1.664835 1.384971 1.370376 1.872527 1.258981 1.490350 1.333911 1.157993 1.153375 1.229684 1.514444 1.649531 1.653975 1.330260 1.368883 1.702142 1.360310 1.662183 1.330488 1.707590 1.437095 1.618425 1.539017 1.598811 1.868993 1.339748 1.486739 1.425758 1.572066 1.567427 1.786817 1.973576 1.667832 2.329135 1.917290 1.498887 2.491052 2.276417 2.285066 1.980496 2.447186 1.918304 2.068949 1.916602 1.802558 1.919611 2.484022 2.726216 2.016242 2.591665 2.534765 2.207552 2.149905 2.073122 1.932035 2.214050 2.318887 2.687130 2.714881 2.521663 2.735973 3.037812 2.639393 3.264642 2.824579 3.127789 2.856626 3.202513 3.111637 3.092870 2.920635 2.540205 2.811284 2.724689 2.825820 2.554076 2.900839 2.742310 2.792138 2.859540 2.928601 3.275316 3.725850 3.540825 3.809259 3.354448 5.222117 57.407470 57.402886 57.415164 57.400474 57.390039 57.408186 57.379076 57.395046 80.072745 80.073836 80.061147 80.071694 105.842885 6.014126441950D+02 PT2347.700S 2018-02-13T20:07:14.000+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 N N N N C C C C C C C C H H H H H H H H H H -0.193553 -0.428310 -0.032074 -0.597227 0.003026 0.097547 -0.520099 0.281064 -0.455243 -0.000738 -0.790592 0.087844 -0.170199 0.202509 0.253919 0.247437 0.313583 0.316332 0.247684 0.251252 0.250841 0.296952 0.338047 0.00000 -10.04210 -9.99138 -9.98861 -9.93852 -9.93431 -9.93394 -9.92920 -9.92044 -0.95861 -0.92294 -0.86720 -0.82549 -0.82172 -0.76055 -0.72114 -0.67680 -0.62774 -0.59970 -0.58022 -0.53936 -0.50969 -0.48314 -0.47947 -0.45583 -0.43398 -0.42016 -0.40237 -0.39899 -0.38762 -0.37975 -0.35715 -0.34075 -0.33604 -0.32445 -0.30751 -0.28997 -0.28021 -0.27616 -0.22771 -0.22572 -0.21034 -0.19046 -0.06583 -0.04497 -0.00394 0.00299 0.00479 0.04326 0.06124 0.06614 0.07832 0.09250 0.10733 0.11143 0.11884 0.12977 0.14342 0.14565 0.16115 0.17141 0.17942 0.19311 0.19866 0.21677 0.22205 0.23283 0.23745 0.24921 0.25591 0.26628 0.27996 0.28905 0.30204 0.31472 0.31776 0.33089 0.33859 0.34727 0.36002 0.36857 0.38367 0.39042 0.40341 0.41241 0.42833 0.43713 0.44162 0.46866 0.47867 0.49095 0.51041 0.51681 0.53358 0.54009 0.55538 0.58368 0.60782 0.63244 0.64618 0.65562 0.68265 0.69680 0.72866 0.75514 0.79542 0.80770 0.81259 0.82578 0.85233 0.86139 0.89850 0.90375 0.92025 0.94177 0.96782 0.99216 1.02523 1.03130 1.07794 1.08648 1.09726 1.12841 1.15006 1.21779 1.25887 1.26587 1.29769 1.30987 1.38966 1.42522 1.44887 1.73591 22.32661 22.40240 22.48628 22.54391 22.59322 22.62183 22.65708 22.71779 31.41015 31.46180 31.49625 31.53653 41.58839 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72173 -14.08020 -14.04668 -14.00237 -13.99163 -10.04210 -9.99138 -9.98861 -9.93852 -9.93431 -9.93394 -9.92920 -9.92044 -0.95861 -0.92294 -0.86720 -0.82549 -0.82172 -0.76055 -0.72114 -0.67680 -0.62774 -0.59970 -0.58022 -0.53936 -0.50969 -0.48314 -0.47947 -0.45583 -0.43398 -0.42016 -0.40237 -0.39899 -0.38762 -0.37975 -0.35715 -0.34075 -0.33604 -0.32445 -0.30751 -0.28997 -0.28021 -0.27616 -0.22771 -0.22572 -0.21034 -0.19046 -0.06583 -0.04497 -0.00394 0.00299 0.00479 0.04326 0.06124 0.06614 0.07832 0.09250 0.10733 0.11143 0.11884 0.12977 0.14342 0.14565 0.16115 0.17141 0.17942 0.19311 0.19866 0.21677 0.22205 0.23283 0.23745 0.24921 0.25591 0.26628 0.27996 0.28905 0.30204 0.31472 0.31776 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97145 0.86721 1.22601 1.12455 1.02285 0.38262 0.28422 0.38326 1.15909 0.83121 0.82359 0.72731 0.99097 0.97691 1.16945 0.15093 0.13811 0.45869 1.15967 0.83041 0.88051 0.71605 0.96209 1.06600 0.93023 0.00030 0.17939 0.31209 1.15904 0.83139 0.81805 0.72889 0.95090 1.00075 1.20942 0.18047 0.21331 0.53436 1.16043 0.82964 0.95198 0.74746 1.05496 0.83059 0.82698 0.16694 0.22876 0.22989 1.17433 0.81398 0.74520 0.45046 0.89735 0.89143 0.81159 -0.03099 -0.09159 0.22620 1.17425 0.81417 0.72158 0.70662 0.84958 0.94497 0.87912 0.08340 0.21302 0.13772 1.17444 0.81398 0.76008 0.35139 0.80127 0.94526 0.79483 -0.06663 -0.05617 0.19963 1.17424 0.81422 0.72772 0.64774 0.81690 0.97316 0.90134 0.04875 0.22070 0.12409 1.17451 0.81401 0.78631 0.29399 0.85498 0.88898 0.75367 0.09125 0.15581 0.19572 1.17416 0.81430 0.72239 0.72031 0.94728 0.86684 0.93026 0.25271 0.15696 0.20465 1.17441 0.81445 0.78321 0.16270 0.86608 0.86735 0.80424 0.00565 0.21500 0.16763 1.17469 0.81378 0.79071 0.32938 0.94313 0.77135 0.77981 0.11325 0.22112 0.21282 0.51562 0.27353 0.50657 0.23278 0.50567 0.25074 0.49679 0.18687 0.49505 0.19608 0.50509 0.24095 0.50698 0.25871 0.50905 0.23036 0.49307 0.19486 0.48221 0.15875 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 N N N N C C C C C C C C H H H H H H H H H H -0.253863 -0.426258 -0.036730 -0.626602 -0.027615 0.112036 -0.524429 0.281913 -0.448860 -0.009221 -0.789863 0.139288 -0.150045 0.210848 0.260650 0.243590 0.316338 0.308868 0.253957 0.234309 0.260584 0.312067 0.359038 0.00000 3.58293256e+00 -3.16093285e+00 -2.01952933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1069 -8.0343 -0.5133 12.1552 -81.5379 -77.7924 -75.7173 -8.6353 -2.1227 -0.5994 -3.1887 0.5568 2.6319 -8.6353 -2.1227 -0.5994 317.4160 -32.5355 11.2299 13.0126 -15.1385 -12.1757 -6.6491 6.7545 3.8777 1.1172 -3381.6387 -845.0624 -161.8786 2.3520 -87.1728 0.2834 36.2409 14.6046 40.2411 -561.6770 -524.4420 -157.9195 9.0919 -2.5337 13.3087 0 -604.3067314 7.796E-9 1.428E-5 -2.3706891,0.4139453,1.9567438,-6.4201425,-1.578158,-0.4456676 C01[X(C8H10N4O1)] 3.5829326 -3.1609329 -0.2019529 @ -0.000016989 0.000031930 0.000010646 -0.000016848 -0.000012224 -0.000001119 0.000023174 -0.000002452 0.000011305 -0.000014614 -0.000001786 0.000011065 0.000013785 0.000001452 -0.000005424 0.000010343 0.000030499 -0.000000264 0.000005984 -0.000013807 0.000010387 0.000028629 0.000001147 -0.000013149 -0.000014218 0.000001283 -0.000006317 -0.000021746 -0.000062369 0.000017813 0.000005302 0.000000480 -0.000008907 0.000010954 0.000035925 -0.000003640 -0.000004929 -0.000005716 0.000001934 0.000002950 -0.000017777 -0.000012149 -0.000002715 -0.000001970 0.000001223 0.000002569 0.000005736 -0.000001892 0.000004027 0.000005356 0.000008659 0.000004167 0.000003520 0.000000265 -0.000011688 -0.000001682 -0.000017902 -0.000000392 0.000004460 -0.000011502 -0.000021204 -0.000008049 -0.000005510 0.000006958 0.000006440 0.000003106 0.000006500 -0.000000396 0.000011372 168.11179999999996 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000254924 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1978.inp" -scrdir="/scratch/" chk=000254924-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 000254924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000147 0.000049 0.047208 0.013634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.162919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.7794070529 150 352 150 47 47 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 0 168.11179999999996 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066311 0.000000 2.340825 2.396618 0.000000 4.677821 2.372388 2.337621 0.000000 5.323060 7.212580 7.057688 9.031974 0.000000 2.410819 2.400739 2.500521 4.165019 4.972011 0.000000 2.827754 3.830114 3.849678 5.675077 3.556196 1.514037 0.000000 3.642884 1.412418 2.848949 3.678856 5.903269 1.381071 2.561268 0.000000 3.076493 4.742823 4.478868 6.413468 2.664821 2.544081 1.564143 3.583766 0.000000 1.272002 2.794592 1.415801 3.638484 5.679396 1.498057 2.555614 2.488436 3.169784 0.000000 4.998313 2.454214 4.349225 4.819426 6.015973 2.594517 3.154928 1.511974 4.145876 3.937477 0.000000 3.530918 1.396590 1.326076 1.381448 7.667543 2.785038 4.294065 2.441592 5.070308 2.370855 3.766084 0.000000 4.255981 6.089745 5.893576 7.856776 1.194047 3.849585 2.519974 4.825306 1.470873 4.534041 5.098595 6.499310 0.000000 3.908080 4.117130 4.666714 6.222927 3.538722 2.182856 1.102893 2.720511 2.197714 3.498172 2.745506 4.870245 2.714718 0.000000 2.649070 4.448247 4.066090 6.060815 3.661992 2.138122 1.105313 3.308142 2.167055 2.724534 3.998967 4.707811 2.789265 1.781822 0.000000 3.654822 4.552693 4.603883 6.276998 3.195886 2.762333 2.208007 3.469171 1.106614 3.494036 3.886256 4.997998 2.104079 2.611478 3.090583 0.000000 2.391652 4.951044 4.137702 6.255219 3.218939 2.790250 2.174482 4.007075 1.105525 2.847644 4.870638 4.969486 2.119245 3.086816 2.437779 1.787847 0.000000 5.087011 1.021375 3.309963 2.578161 7.954747 3.316619 4.652826 2.100133 5.566089 3.815529 2.561037 2.111210 6.864041 4.767471 5.324450 5.265997 5.865394 0.000000 5.587657 2.836483 4.820511 5.066279 6.694852 3.246435 3.779687 2.172024 4.989050 4.514501 1.107106 4.140798 5.850877 3.259540 4.421685 4.874582 5.706004 2.756331 0.000000 5.692587 2.675487 4.799898 4.894204 6.641816 3.367468 4.023715 2.171028 4.752359 4.581955 1.106988 4.030645 5.725789 3.656916 4.962886 4.250883 5.462591 2.460672 1.788367 0.000000 5.112692 3.391221 4.949971 5.757778 5.131047 2.765032 2.759966 2.171082 3.618325 4.245219 1.098525 4.595290 4.325860 2.065651 3.654679 3.383613 4.517777 3.625684 1.781604 1.777964 0.000000 5.601105 2.621641 3.279033 1.016171 9.671438 4.780380 6.287575 4.029571 7.082477 4.488692 4.914626 2.124184 8.508274 6.700423 6.746397 6.861108 7.035832 2.412944 5.048540 4.832450 5.939706 0.000000 4.738779 3.277133 2.490553 1.017578 9.480203 4.731134 6.202950 4.478876 6.851531 3.902501 5.728551 2.044076 8.300434 6.869174 6.478816 6.781051 6.536206 3.586488 5.997778 5.851373 6.614925 1.760168 0.000000 C8H10N4O 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 0 168.11179999999996 AuxInfo=1/0/N:11,9,7,13,8,6,10,12,5,4,2,3,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1,12.2,13.1/rA:23O1NN2NN1C3CC3CC3CC3C2HHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s1s3s6;s8;s2s3s4;s5s9;s7;s7;s9;s9;s2;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6060685 0.4377863 0.3562095 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= 4851 NPrTT= 25056 LenC2= 4509 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -604.001132373717 -602.993544520221 1.007587853496 -603.883803127314 -0.890258607094 -604.250645453575 -0.366842326261 -604.243829962214 0.006815491362 -604.277536179019 -0.033706216805 -604.306295891838 -0.028759712819 -604.306653666145 -0.000357774307 -604.306676221450 -0.000022555305 -604.306691108341 -0.000014886891 -604.306734009174 -0.000042900834 -604.306733958427 0.000000050747 -604.306734202704 -0.000000244277 -604.306734257865 -0.000000055161 -604.306734296525 -0.000000038659 -604.306734298721 -0.000000002197 -604.306734298871 -0.000000000150 -604.306734298884 -0.000000000013 -604.306734298885 -0.000000000001 -604.306734299 19 6.014125119632e+02 -2.892350352161e+03 9.448516988464e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 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= 6.72D-15 1.39D-09 XBig12= 3.07D+02 9.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.70D+02 3.75D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 7.63D-01 1.28D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 4.87D-04 2.60D-03. 46 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 5.81D-08 5.20D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 7.48D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.06D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.920 -9.614 115.573 10.242 -1.731 64.464 305.507 -56.837 247.598 32.444 -12.914 103.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834S 2018-02-13T20:10:49.000+01:00 -18.72174 -14.08021 -14.04667 -14.00237 -13.99164 -10.04211 -9.99139 -9.98862 -9.93852 -9.93431 -9.93394 -9.92921 -9.92044 -0.95862 -0.92295 -0.86720 -0.82549 -0.82173 -0.76055 -0.72114 -0.67680 -0.62774 -0.59971 -0.58022 -0.53936 -0.50969 -0.48314 -0.47947 -0.45583 -0.43398 -0.42016 -0.40237 -0.39899 -0.38762 -0.37975 -0.35715 -0.34075 -0.33604 -0.32445 -0.30751 -0.28997 -0.28021 -0.27616 -0.22771 -0.22573 -0.21035 -0.19047 -0.06583 -0.04497 -0.00394 0.00299 0.00479 0.04326 0.06122 0.06613 0.07832 0.09249 0.10732 0.11142 0.11884 0.12977 0.14342 0.14564 0.16113 0.17139 0.17942 0.19311 0.19866 0.21674 0.22204 0.23280 0.23746 0.24921 0.25590 0.26626 0.27995 0.28904 0.30202 0.31474 0.31774 0.33088 0.33859 0.34728 0.36002 0.36855 0.38374 0.39042 0.40340 0.41239 0.42833 0.43713 0.44162 0.46865 0.47866 0.49093 0.51042 0.51678 0.53357 0.54009 0.55533 0.58366 0.60779 0.63241 0.64621 0.65561 0.68264 0.69679 0.72866 0.75513 0.79536 0.80768 0.81258 0.82578 0.85233 0.86137 0.89850 0.90374 0.92026 0.94176 0.96784 0.99216 1.02521 1.03132 1.07793 1.08645 1.09726 1.12841 1.15006 1.21774 1.25888 1.26588 1.29768 1.30987 1.38965 1.42521 1.44887 1.73593 22.32660 22.40239 22.48629 22.54391 22.59322 22.62184 22.65709 22.71778 31.41015 31.46180 31.49625 31.53652 41.58838 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 N N N N C C C C C C C C H H H H H H H H H H -0.253858 -0.426362 -0.036725 -0.626566 -0.027614 0.112064 -0.524497 0.282003 -0.448766 -0.009211 -0.789851 0.139246 -0.150066 0.210848 0.260662 0.243565 0.316322 0.308892 0.253950 0.234309 0.260582 0.312052 0.359020 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.253858 -0.117470 -0.036725 0.044505 -0.027614 0.112064 -0.052987 0.282003 0.111121 -0.009211 -0.041009 0.139246 -0.150066 0.00000 -3.72729964e+00 2.95013127e+00 -5.23406430e-01 1.68920052e+02 -9.61395855e+00 1.15572736e+02 1.02415746e+01 -1.73108269e+00 6.44640991e+01 -3.4457 0.0007 0.0008 0.0012 3.4424 11.7856 44.2855 51.5031 56.6156 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 44.2330 51.4968 56.5604 79.2557 121.9616 170.0631 177.4676 196.7498 234.2368 293.8677 316.0386 345.8773 374.1166 385.2002 467.3170 503.4519 523.2644 539.4021 559.1351 566.6679 579.3540 612.2140 698.3229 750.7645 760.0349 782.5070 911.8082 934.9830 947.4992 1011.7404 1015.8866 1045.2595 1046.5573 1100.9942 1165.1375 1193.7881 1221.4624 1260.3326 1278.1418 1320.0184 1331.4572 1383.1382 1407.0683 1447.9730 1456.1156 1458.6687 1471.1052 1482.9918 1556.0103 1593.2362 1636.0695 1661.2413 2193.7177 2978.5109 2996.6427 3016.7620 3049.9939 3055.9380 3084.3580 3130.7789 3535.8768 3552.2291 3703.7105 4.0119 2.8739 1.5198 2.2865 5.3718 3.2775 7.5260 8.2001 1.1308 2.8045 2.5671 4.7118 4.6933 3.9250 5.5985 6.1121 1.1338 5.7282 4.0685 1.2821 3.7226 6.1983 9.0518 1.5787 3.9003 5.1962 2.6785 2.7776 3.9720 3.8678 2.2141 1.5542 1.6001 2.6934 2.9457 1.5047 4.0428 1.3220 1.1823 1.7650 1.4148 2.7493 1.4049 2.1255 1.3544 1.1800 1.1098 1.0877 7.1394 1.5031 2.4642 6.4880 12.4073 1.0411 1.0590 1.0603 1.0981 1.0998 1.1027 1.0939 1.0769 1.0463 1.1052 0.0046 0.0045 0.0029 0.0085 0.0471 0.0558 0.1397 0.1870 0.0366 0.1427 0.1511 0.3321 0.3870 0.3431 0.7204 0.9128 0.1829 0.9820 0.7494 0.2426 0.7362 1.3688 2.6007 0.5243 1.3275 1.8746 1.3120 1.4306 2.1010 2.3326 1.3463 1.0005 1.0326 1.9236 2.3561 1.2635 3.5538 1.2373 1.1380 1.8119 1.4778 3.0989 1.6388 2.6256 1.6920 1.4793 1.4151 1.4095 10.1845 2.2481 3.8862 10.5493 35.1794 5.4418 5.6030 5.6852 6.0184 6.0511 6.1809 6.3175 7.9326 7.7785 8.9321 1.9476 3.4333 0.3146 6.9788 12.4288 0.1108 1.7863 1.4854 64.7328 6.6915 1.3262 5.0396 3.2490 0.8756 4.3167 0.5314 343.2175 6.8640 2.0613 26.8374 6.0583 1.0346 7.8883 10.0013 7.0185 4.6019 4.2907 0.6628 9.6905 0.7475 10.3792 8.0537 8.4865 4.3933 21.4932 6.7326 12.9032 16.8537 41.3483 68.1522 3.5182 22.2690 38.0342 118.4359 43.9065 55.9686 33.2150 21.3054 500.9524 16.7168 377.3410 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