Gaussian 09 GINC-KIMIK2075 CBGUSER 000177110 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.0578 0 1 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32520.inp" -scrdir="/scratch/" chk=000177110.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 6 9 10 21 5 5 7 7 8 11 12 13 14 15 16 10 17 18 19 20 1.4269 1.4192 1.4225 0.9724 1.2419 1.242 1.4759 1.5208 1.5232 1.0979 1.0958 1.0945 1.0949 1.0958 1.0955 1.5165 1.0954 1.0934 1.0939 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 3 3 4 1 1 1 7 7 8 5 5 5 6 6 12 6 6 6 14 14 15 1 1 1 10 10 17 2 2 2 9 9 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 21 4 7 7 7 8 11 8 11 11 6 12 13 12 13 13 14 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 111.3176 107.0247 124.9939 117.6188 117.3798 108.8449 108.4437 109.2278 110.7849 109.5158 109.9904 108.075 106.6543 108.0844 112.0324 112.5499 109.1923 111.9502 110.6614 111.7571 105.9105 108.0271 108.2857 109.0439 110.1996 111.2648 109.9237 106.533 109.8036 109.0445 108.907 107.7948 110.8872 110.612 109.5232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 21 21 21 3 3 3 4 4 4 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 8 11 10 17 18 9 19 20 6 12 13 6 12 13 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 2 19 20 2 19 20 2 19 20 179.392 -60.0048 59.8619 -179.9981 -59.2594 62.784 179.9346 -58.9396 59.8067 91.0931 -29.5384 -146.8384 -89.8545 149.5141 32.214 -57.4639 59.7491 -176.7442 -176.6147 -59.4016 64.1051 61.8868 179.0998 -57.3934 77.8335 -164.2715 -43.5048 -162.7744 -44.8793 75.8873 -41.5555 76.3395 -162.8938 -60.8743 179.2158 57.5014 178.2181 58.3082 -63.4063 59.3038 -60.6061 177.6795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3237 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.49D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00114 0.00223 0.00470 0.00507 0.01258 0.01325 0.04454 0.04645 0.05044 0.05271 0.05478 0.05551 0.05661 0.05734 0.05944 0.06203 0.06250 0.07586 0.09291 0.11138 0.11284 0.12783 0.13489 0.13718 0.15597 0.15936 0.16017 0.16187 0.17224 0.19934 0.21749 0.22365 0.23150 0.24158 0.25457 0.27539 0.30345 0.30658 0.31529 0.33776 0.34005 0.34146 0.34163 0.34204 0.34287 0.34321 0.34324 0.34353 0.34943 0.35714 0.40693 0.43140 0.44949 0.52658 0.76105 0.85162 RFO step: Lambda=-4.49456574D-08. 1 2 3 0.00218146 0.00000337 0.00000000 0.00000311 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78448 2.77963 2.78016 1.86819 2.42598 2.43147 2.89201 2.89087 2.90964 2.09768 2.07946 2.08729 2.08540 2.09006 2.08622 2.87506 2.09932 2.09665 2.09891 2.09555 1.98626 1.91886 2.18001 2.04551 2.05723 1.82883 1.94252 1.91784 1.94188 1.89731 1.93243 1.94763 1.84744 1.84904 1.94687 1.94698 1.92097 1.92103 1.94190 1.93250 1.88576 1.87766 1.90322 1.88438 1.90647 1.94362 1.93061 1.89626 1.90267 1.87748 1.92404 1.95619 1.90683 1.89744 1.90113 2.66494 -1.51759 0.62938 2.89693 -1.28588 0.81659 2.73253 -1.47303 0.64771 2.48487 0.36375 -1.67604 -0.68719 -2.80831 1.43508 -1.19210 0.87034 3.02655 2.98999 -1.23075 0.92546 0.85754 2.91999 -1.20699 1.00864 3.09848 -1.06515 3.04126 -1.15209 0.96747 -1.12994 0.95990 3.07945 -1.42898 2.76560 0.69291 2.76904 0.68043 -1.39225 0.68116 -1.40745 2.80305 -0.00003 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00011 0.00008 -0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00005 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00002 -0.00005 -0.00012 0.00002 -0.00001 0.00019 -0.00017 -0.00017 0.00008 0.00005 0.00002 0.00004 -0.00003 -0.00018 0.00004 0.00011 0.00004 -0.00025 0.00025 -0.00010 -0.00016 0.00021 0.00013 -0.00007 -0.00001 0.00012 0.00000 0.00007 -0.00016 0.00008 -0.00011 0.00015 -0.00017 -0.00001 -0.00013 0.00011 0.00004 0.00138 0.00134 0.00140 -0.00062 -0.00075 -0.00084 -0.00276 -0.00291 -0.00299 -0.00278 -0.00275 -0.00311 -0.00263 -0.00261 -0.00297 0.00002 -0.00001 0.00016 0.00001 -0.00002 0.00015 0.00001 -0.00002 0.00015 -0.00272 -0.00272 -0.00270 -0.00286 -0.00287 -0.00284 -0.00283 -0.00283 -0.00280 0.00093 0.00111 0.00107 0.00095 0.00113 0.00109 0.00114 0.00132 0.00128 -0.00004 -0.00008 -0.00013 -0.00003 -0.00002 0.00002 -0.00003 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00014 -0.00006 0.00001 0.00002 -0.00002 0.00004 0.00011 -0.00001 -0.00002 -0.00015 0.00002 -0.00006 0.00009 0.00001 -0.00015 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00008 -0.00002 0.00003 0.00002 0.00005 0.00003 -0.00013 0.00007 -0.00005 0.00003 -0.00015 0.00006 0.00000 0.00009 -0.00003 0.00021 0.00026 0.00036 0.00070 0.00059 0.00058 -0.00180 -0.00187 -0.00197 -0.00076 -0.00060 -0.00071 -0.00071 -0.00055 -0.00066 -0.00002 -0.00005 -0.00003 -0.00016 -0.00019 -0.00018 -0.00008 -0.00010 -0.00009 0.00016 0.00009 0.00016 0.00027 0.00020 0.00027 0.00008 0.00001 0.00008 -0.00010 0.00006 0.00005 -0.00010 0.00006 0.00005 0.00000 0.00015 0.00014 -0.00004 -0.00019 -0.00005 -0.00006 -0.00001 -0.00002 -0.00005 0.00011 0.00004 0.00001 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00006 0.00006 0.00003 -0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00020 -0.00020 -0.00013 0.00020 0.00005 0.00000 -0.00011 -0.00001 -0.00024 0.00013 0.00012 -0.00011 -0.00019 0.00031 -0.00007 -0.00013 0.00023 0.00005 -0.00009 0.00002 0.00015 0.00005 0.00011 -0.00029 0.00015 -0.00016 0.00018 -0.00031 0.00005 -0.00012 0.00020 0.00001 0.00158 0.00161 0.00176 0.00008 -0.00016 -0.00026 -0.00456 -0.00478 -0.00496 -0.00354 -0.00335 -0.00383 -0.00334 -0.00315 -0.00363 0.00000 -0.00006 0.00013 -0.00015 -0.00021 -0.00002 -0.00006 -0.00012 0.00007 -0.00256 -0.00263 -0.00254 -0.00260 -0.00267 -0.00258 -0.00275 -0.00282 -0.00272 0.00083 0.00117 0.00112 0.00086 0.00120 0.00114 0.00114 0.00148 0.00142 2.78444 2.77944 2.78011 1.86813 2.42597 2.43145 2.89196 2.89097 2.90968 2.09769 2.07942 2.08726 2.08539 2.09002 2.08623 2.87500 2.09937 2.09667 2.09889 2.09552 1.98627 1.91881 2.18000 2.04571 2.05703 1.82870 1.94272 1.91788 1.94187 1.89720 1.93242 1.94739 1.84758 1.84916 1.94676 1.94679 1.92129 1.92096 1.94177 1.93273 1.88581 1.87757 1.90324 1.88453 1.90652 1.94373 1.93032 1.89641 1.90251 1.87766 1.92373 1.95624 1.90671 1.89764 1.90114 2.66652 -1.51598 0.63114 2.89701 -1.28604 0.81633 2.72797 -1.47781 0.64276 2.48133 0.36040 -1.67987 -0.69053 -2.81146 1.43146 -1.19210 0.87029 3.02668 2.98984 -1.23096 0.92544 0.85748 2.91986 -1.20693 1.00608 3.09585 -1.06769 3.03866 -1.15476 0.96489 -1.13268 0.95708 3.07673 -1.42815 2.76677 0.69403 2.76990 0.68163 -1.39111 0.68230 -1.40597 2.80448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.008353 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.020624e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 6 9 10 21 5 5 7 7 8 11 12 13 14 15 16 10 17 18 19 20 1.4735 1.4709 1.4712 0.9886 1.2838 1.2867 1.5304 1.5298 1.5397 1.11 1.1004 1.1045 1.1035 1.106 1.104 1.5214 1.1109 1.1095 1.1107 1.1089 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 10 3 3 4 1 1 1 7 7 8 5 5 5 6 6 12 6 6 6 14 14 15 1 1 1 10 10 17 2 2 2 9 9 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 21 4 7 7 7 8 11 8 11 11 6 12 13 12 13 13 14 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 113.8043 109.9424 124.9051 117.199 117.8705 104.7842 111.2982 109.884 111.2613 108.7078 110.7204 111.5911 105.8506 105.9421 111.5474 111.5537 110.0637 110.0671 111.2629 110.724 108.0463 107.5821 109.0465 107.9671 109.2329 111.3614 110.6158 108.6479 109.0149 107.5716 110.2394 112.0815 109.2534 108.7153 108.9266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 21 21 21 3 3 3 4 4 4 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 17 17 17 18 18 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 8 11 10 17 18 9 19 20 6 12 13 6 12 13 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 2 19 20 2 19 20 2 19 152.6897 -86.9513 36.0609 165.9818 -73.6757 46.7874 156.5622 -84.3986 37.1112 142.3725 20.8415 -96.0302 -39.3732 -160.9042 82.2241 -68.3024 49.867 173.4086 171.314 -70.5166 53.025 49.1335 167.3029 -69.1555 57.7909 177.5299 -61.0287 174.2513 -66.0097 55.4318 -64.7407 54.9983 176.4398 -81.8745 158.457 39.7008 158.6544 38.9859 -79.7702 39.0278 -80.6407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.0578 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797095 0.000000 2.905867 4.822963 0.000000 3.653450 6.230907 2.203211 0.000000 2.775941 5.245688 1.241883 1.242046 0.000000 1.426891 4.111707 3.119252 3.105438 2.425697 0.000000 2.398043 4.977891 2.328126 2.325346 1.475950 1.520775 0.000000 2.394010 4.380607 4.443560 4.473540 3.785804 1.523172 2.505357 0.000000 1.419219 2.393970 4.222981 4.781538 4.083834 2.350017 3.680974 2.793744 0.000000 2.391358 1.422470 4.691636 5.693518 4.921974 3.681226 4.784764 4.169095 1.516529 0.000000 2.067194 4.735103 3.555960 2.918307 2.678154 1.097919 2.152616 2.160761 2.599352 3.992973 0.000000 2.683012 4.807148 2.428894 3.144767 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-0.00016 0.00088 0.00000 0.00023 0.00025 0.00138 0.00035 0.00002 -0.00036 0.00096 -0.00359 0.00685 0.00490 0.02198 -0.02683 -0.03162 0.03670 0.02656 0.02570 0.02662 0.06050 0.08882 0.01104 0.00875 -0.05628 0.04144 0.00051 -0.06052 -0.01283 -0.00688 -0.02874 -0.04926 0.07120 0.00730 0.00660 -0.00011 -0.00930 -0.01558 -0.00439 0.91640 -0.34340 -0.45090 -0.13648 -0.10250 0.02950 -0.35650 0.07861 0.21727 0.50052 0.87566 -0.19389 0.12169 0.68873 0.22019 -0.41258 0.17908 -0.05806 0.37025 -0.09602 0.27354 -0.07438 0.06842 -0.14526 -0.01567 0.08283 0.19420 -0.15716 0.25401 0.11840 0.44113 0.01346 0.02102 -0.36586 0.47212 -0.20268 -0.06791 -0.06425 0.03931 0.00689 -0.00062 0.09472 -0.00059 -0.29972 0.01374 -0.33319 -0.33523 0.01478 -1.31458 0.20437 0.22471 -1.12066 1.04849 -0.38045 0.55088 -0.15438 -0.11106 -0.03727 0.09352 0.10496 0.20558 -0.17709 -0.16580 0.05207 -0.15874 -0.49006 0.04993 0.10580 0.01038 -0.10515 0.16536 -0.03921 -0.03811 0.01729 -0.03024 0.01705 0.00043 -0.00096 -0.04305 0.00774 0.00840 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85941 0.93961 0.91117 1.00865 1.16598 1.27731 0.17168 0.35918 0.40651 1.13230 0.85953 0.94399 0.90408 1.22890 1.18646 1.04702 0.41489 0.40034 0.31497 1.13269 0.85886 0.98934 0.91224 1.11348 1.06100 1.14419 0.35040 0.25190 0.35220 1.13266 0.85891 0.98461 0.91255 0.97815 1.38081 0.97008 0.28410 0.45230 0.25272 1.15958 0.83062 0.91164 0.52444 0.97365 1.01210 0.97128 0.19560 0.11543 0.15553 1.17437 0.81410 0.74859 0.49554 0.81732 0.81501 0.94790 -0.02891 0.01690 0.13988 1.17427 0.81402 0.74612 0.64014 0.92591 0.80182 0.94261 0.13705 0.08631 0.16025 1.17418 0.81432 0.72558 0.69125 0.92483 0.88920 0.92679 0.22359 0.17230 0.21928 1.17430 0.81416 0.74837 0.57570 0.79144 0.94009 0.90433 0.01920 0.12010 0.13023 1.17432 0.81421 0.74703 0.59724 0.93642 0.94342 0.74394 0.16735 0.18001 0.04144 0.52061 0.25871 0.50794 0.23670 0.51052 0.23998 0.51535 0.24808 0.51322 0.26136 0.50859 0.23363 0.52016 0.29912 0.52133 0.26615 0.52242 0.29465 0.52000 0.27009 0.50035 0.14986 -3.1246 3.4807 0.8495 4.7540 -56.4240 -57.0754 -60.0991 11.3084 -9.2601 -1.0566 1.4422 0.7908 -2.2329 11.3084 -9.2601 -1.0566 -41.5719 -12.3032 -2.6061 -14.5594 -17.1105 -8.9471 3.8306 -2.6775 -1.1082 -3.4230 -1394.0113 -570.9904 -202.5273 118.7910 -40.5647 29.8330 7.6501 7.3598 6.9608 -292.6392 -294.8620 -131.0767 21.4563 15.7713 0.3765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036965 0.000000 3.748815 6.551058 0.000000 3.294776 6.173405 2.279035 0.000000 2.941309 5.927619 1.283774 1.286677 0.000000 1.473485 4.217229 3.617006 2.842118 2.530871 0.000000 2.379452 5.323854 2.405448 2.416326 1.530385 1.529781 0.000000 2.487970 4.342907 4.890146 4.283506 3.892309 1.539714 2.533615 0.000000 1.470919 2.414664 4.896140 3.950953 4.015292 2.466644 3.684551 3.249901 0.000000 2.420527 1.471197 5.658398 5.116340 5.039316 3.758163 4.783416 4.389385 1.521415 0.000000 2.125082 4.704069 3.926276 2.460829 2.677684 1.110045 2.159109 2.193704 2.570241 4.052317 0.000000 2.556037 5.215263 2.451635 3.256775 2.114921 2.188065 1.100404 2.887596 4.014474 4.827209 3.081641 0.000000 3.366951 6.242245 2.923289 2.832898 2.119124 2.191294 1.104548 2.749657 4.583252 5.783392 2.577511 1.806895 0.000000 2.731696 3.828166 5.749129 4.914178 4.702883 2.180494 3.487666 1.103546 2.991592 4.054156 2.564203 3.845093 3.793836 0.000000 3.450383 5.411155 5.241333 4.511782 4.202012 2.197525 2.850910 1.106011 4.179694 5.426495 2.521531 3.362568 2.621974 1.788095 0.000000 2.767079 4.324802 5.002254 4.885447 4.226918 2.189180 2.757528 1.103981 3.740807 4.592115 3.111419 2.676143 3.016692 1.781183 1.799710 0.000000 2.115248 3.364369 4.779598 3.467377 3.859875 2.834670 3.906179 3.897582 1.110910 2.176932 2.542055 4.425940 4.760985 3.723999 4.667303 4.548416 0.000000 2.140908 2.483024 5.703844 4.577177 4.697811 2.660323 4.115277 2.959002 1.109497 2.150621 2.655753 4.522634 4.844366 2.358004 3.813062 3.571066 1.807836 0.000000 3.356891 2.128062 6.401937 5.637100 5.764293 4.598615 5.674122 5.272878 2.159349 1.110697 4.679869 5.820838 6.655471 4.827417 6.253980 5.591321 2.382999 2.621943 0.000000 2.496581 2.149585 5.119575 4.963522 4.735354 3.961020 4.659451 4.783214 2.151066 1.108918 4.379973 4.539493 5.735510 4.678146 5.833539 4.844773 2.634745 3.045143 1.806198 0.000000 3.708972 0.988602 6.956424 6.832536 6.487547 4.980060 5.929997 5.115970 3.253187 2.033198 5.554443 5.667876 6.888158 4.679672 6.204551 4.937916 4.146200 3.457135 2.562847 2.312625 0.000000 1.9915621 0.6559243 0.5697070 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3223 LenP2D= 11271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.74D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -551.649702600668 -551.646633449529 0.003069151139 -549.373727831205 2.272905618324 -549.373774267003 -0.000046435798 -548.341447582426 1.032326684576 -550.099043230503 -1.757595648076 -541.480577250343 8.618465980160 -551.782881135473 -10.302303885130 -551.817046876365 -0.034165740892 -551.906360345049 -0.089313468684 -551.948698030553 -0.042337685504 -551.978430956805 -0.029732926252 -551.979204174925 -0.000773218119 -551.979324557231 -0.000120382307 -551.979329408422 -0.000004851191 -551.979329681811 -0.000000273388 -551.979330342867 -0.000000661056 -551.979255921558 0.000074421308 -551.979294591378 -0.000038669820 -551.979346588949 -0.000051997571 -551.979347629990 -0.000001041041 -551.979347652488 -0.000000022498 -551.979347663714 -0.000000011227 -551.979347663871 -0.000000000157 -551.979347663903 -0.000000000031 -551.979347663892 0.000000000011 -551.979347664 26 5.504913504703e+02 -2.453873606893e+03 7.720040586144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29201593. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22932164e+00 1.36940989e+00 3.34200258e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009417442 -0.025528249 -0.010215977 -0.001084984 0.011983257 -0.028039128 -0.018185509 -0.047013050 -0.024697773 0.038838773 0.004368720 0.052241720 -0.004063268 0.016322206 -0.020507372 -0.002628126 0.018223018 -0.005984187 -0.004677370 0.008488586 -0.011521755 0.007941446 0.018397191 -0.000005258 -0.024753622 -0.008965473 0.001810752 0.009463727 -0.006433746 0.012001528 0.005951496 0.002676481 0.010145183 -0.005133775 0.000203904 -0.002959369 0.000701359 0.003680466 0.004187888 -0.003090191 0.001917542 0.003125705 0.004634287 0.005444432 -0.002185352 -0.000981348 -0.003577830 -0.004755054 -0.000537212 0.002598307 0.012179448 -0.003857495 0.009044683 -0.001347680 -0.005220323 0.005516115 0.013626096 0.006681252 -0.006060253 0.011108642 -0.009416560 -0.011286306 -0.008208059 0.052241720 0.014460767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.003745296984 -552.003872342506 -0.000127045521 -552.003872907232 -0.000000564727 -552.003871646149 0.000001261084 -552.003873425330 -0.000001779181 -552.003822382268 0.000051043062 -552.003822499820 -0.000000117553 -552.003822478187 0.000000021633 -552.003822509431 -0.000000031243 -552.003822510785 -0.000000001355 -552.003822512020 -0.000000001235 -552.003822512070 -0.000000000050 -552.003822512090 -0.000000000020 -552.003822512 13 5.496139755855e+02 -2.418689251574e+03 7.550414122611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29198771. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -18.805498 -18.805477 -18.768934 -18.760814 -14.209094 -9.972524 -9.964022 -9.951215 -9.949071 -9.902146 -1.113506 -0.960129 -0.943326 -0.924077 -0.764724 -0.696307 -0.669911 -0.585814 -0.554194 -0.535137 -0.485262 -0.480079 -0.473651 -0.458422 -0.445270 -0.407989 -0.404353 -0.382301 -0.370068 -0.364532 -0.359947 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1.633393 1.913669 1.830872 1.632997 1.397425 2.016887 1.479191 1.658820 2.291536 1.426592 1.316740 1.394581 1.294436 1.412725 1.252509 1.387194 1.359410 2.122854 2.049678 2.441363 2.363947 2.558744 2.179694 2.304320 2.795859 1.522441 2.375942 1.960453 1.505750 1.782631 1.360528 1.370152 1.533151 1.368206 1.650099 1.725233 1.729705 1.273578 1.417949 1.256732 1.497989 1.522305 1.639866 1.634496 2.491212 1.528272 1.414742 1.605506 1.590998 2.129562 1.999030 1.486927 2.041141 1.878187 2.237030 2.466317 2.247824 1.934875 2.302730 2.171330 2.322752 2.403106 2.066489 2.396955 2.566850 2.387620 2.617903 2.300373 2.354117 2.381255 2.648984 2.518532 3.017790 2.825731 2.820513 2.877481 2.904631 2.948194 2.972944 2.751746 2.879696 2.572189 2.675773 2.658886 2.626830 2.767809 2.726394 2.896387 3.208553 2.779250 2.817050 3.170619 4.810435 4.670515 5.309736 5.256411 57.410573 57.411599 57.386382 57.388059 57.380699 80.073501 105.851440 105.853677 105.840870 105.844753 5.496139755855D+02 PT1284.600S 2017-09-14T22:32:35.000+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 O O O O N C C C C C H H H H H H H H H H H -0.231777 -0.432475 -0.166314 -0.206891 0.150112 0.059300 -0.428511 -0.761312 -0.217917 -0.345384 0.220677 0.255360 0.249500 0.236573 0.225415 0.257782 0.180726 0.212512 0.182927 0.209911 0.349788 0.00000 -9.97252 -9.96402 -9.95122 -9.94907 -9.90215 -1.11351 -0.96013 -0.94333 -0.92408 -0.76472 -0.69631 -0.66991 -0.58581 -0.55419 -0.53514 -0.48526 -0.48008 -0.47365 -0.45842 -0.44527 -0.40799 -0.40435 -0.38230 -0.37007 -0.36453 -0.35995 -0.34720 -0.32938 -0.28532 -0.27394 -0.27327 -0.25321 -0.24198 -0.22154 -0.21235 -0.12681 0.03542 0.04232 0.05155 0.08354 0.09083 0.09307 0.10272 0.11708 0.12627 0.13258 0.14516 0.14808 0.16051 0.16911 0.17931 0.18734 0.18962 0.20161 0.20906 0.24583 0.26208 0.27169 0.27810 0.30320 0.31193 0.32038 0.32912 0.33488 0.34358 0.37421 0.38999 0.40286 0.45653 0.46717 0.49694 0.51142 0.53610 0.56626 0.60471 0.63803 0.65595 0.67282 0.71283 0.73167 0.73844 0.75740 0.78470 0.84388 0.86184 0.86899 0.88157 0.90136 0.92979 0.94537 0.97996 1.00490 1.03994 1.05493 1.07747 1.08141 1.10567 1.14345 1.15589 1.16871 1.24990 1.29723 1.35289 1.56970 1.64727 1.69904 1.75648 22.43379 22.49039 22.56853 22.60364 22.61752 31.24510 41.44142 41.46758 41.52695 41.54132 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 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 -18.80550 -18.80548 -18.76893 -18.76081 -14.20909 -9.97252 -9.96402 -9.95122 -9.94907 -9.90215 -1.11351 -0.96013 -0.94333 -0.92408 -0.76472 -0.69631 -0.66991 -0.58581 -0.55419 -0.53514 -0.48526 -0.48008 -0.47365 -0.45842 -0.44527 -0.40799 -0.40435 -0.38230 -0.37007 -0.36453 -0.35995 -0.34720 -0.32938 -0.28532 -0.27394 -0.27327 -0.25321 -0.24198 -0.22154 -0.21235 -0.12681 0.03542 0.04232 0.05155 0.08354 0.09083 0.09307 0.10272 0.11708 0.12627 0.13258 0.14516 0.14808 0.16051 0.16911 0.17931 0.18734 0.18962 0.20161 0.20906 0.24583 0.26208 0.27169 0.27810 0.30320 0.31193 0.32038 0.32912 0.33488 0.34358 0.37421 0.38999 0.40286 0.45653 0.46717 0.49694 0.51142 0.53610 0.56626 0.60471 0.63803 0.65595 0.67282 0.71283 0.73167 0.73844 0.75740 0.78470 0.84388 0.86184 0.86899 0.88157 0.90136 0.92979 0.94537 0.97996 1.00490 1.03994 1.05493 1.07747 1.08141 1.10567 1.14345 1.15589 1.16871 1.24990 1.29723 1.35289 1.56970 1.64727 1.69904 1.75648 22.43379 22.49039 22.56853 22.60364 22.61752 31.24510 41.44142 41.46758 41.52695 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13240 0.85937 0.94257 0.92864 1.08143 1.15219 1.17530 0.27001 0.36959 0.38155 1.13237 0.85951 0.94558 0.91328 1.17672 1.12084 1.13599 0.39943 0.42684 0.35126 1.13278 0.85882 0.99299 0.93098 1.02787 1.00996 1.24539 0.33817 0.27211 0.38825 1.13276 0.85883 0.99097 0.93310 1.11608 1.28259 0.88810 0.38800 0.43872 0.18707 1.15975 0.83056 0.91183 0.58099 0.95841 0.97495 0.95396 0.25398 0.15463 0.05764 1.17445 0.81412 0.74693 0.52768 0.79114 0.80157 0.95343 0.01215 0.01221 0.11714 1.17437 0.81404 0.74784 0.63805 0.89857 0.84038 0.89002 0.12548 0.12006 0.14477 1.17423 0.81435 0.72533 0.69248 0.92268 0.87813 0.91686 0.20915 0.14796 0.20483 1.17441 0.81418 0.75026 0.59326 0.82129 0.94472 0.82369 0.06158 0.13621 0.10150 1.17441 0.81425 0.74679 0.60826 0.84715 0.88455 0.85492 0.11452 0.13995 0.13667 0.51194 0.26273 0.50525 0.22644 0.50667 0.24677 0.50875 0.25505 0.50777 0.28276 0.50788 0.26248 0.51239 0.28517 0.51174 0.28039 0.51369 0.29648 0.51070 0.27578 0.48988 0.16121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C H H H H H H H H H H H -0.293036 -0.461814 -0.197314 -0.216234 0.163287 0.049177 -0.393578 -0.686001 -0.221096 -0.321465 0.225332 0.268304 0.246560 0.236203 0.209469 0.229641 0.202439 0.207862 0.189834 0.213517 0.348915 0.00000 -8.56971163e-01 8.13656507e-01 -2.80063514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1782 2.0681 -0.7119 3.0868 -63.2160 -57.0322 -59.6754 14.9618 -4.1611 0.2184 -3.2415 2.9423 0.2991 14.9618 -4.1611 0.2184 -6.4795 -20.6252 -24.5269 -7.7449 -18.9274 -20.0054 -8.4869 -9.0626 -5.9875 -6.7408 -1656.8302 -529.3979 -264.1561 186.5505 61.3164 36.6178 53.4119 2.8353 52.6850 -356.3092 -312.1007 -134.4321 33.7451 9.0600 16.7132 0 -552.0038225 6.407E-9 2.179E-5 -2.4099609,2.1875518,0.2224091,11.1237467,-3.0936941,0.1623999 C01 [X(C5H11N1O4)] -0.8569712 0.8136565 -0.2800635 @ -0.000017779 0.000029056 0.000040367 -0.000021899 -0.000033814 0.000052682 0.000004067 -0.000011714 -0.000001079 0.000006199 -0.000006693 -0.000011509 -0.000008971 0.000018672 0.000014669 -0.000046856 -0.000018433 0.000020503 0.000037519 -0.000001110 -0.000037886 0.000008280 0.000017468 -0.000009844 0.000025656 -0.000004574 -0.000093076 0.000030091 0.000014748 -0.000034449 0.000013949 -0.000003359 -0.000002916 -0.000014543 0.000001756 0.000009099 -0.000009895 0.000001583 0.000006695 -0.000003670 -0.000002951 -0.000003200 -0.000009341 -0.000004354 0.000007518 -0.000004644 0.000002289 0.000002056 -0.000001516 -0.000009416 0.000014194 -0.000000656 0.000006999 0.000016488 -0.000005996 0.000017275 0.000008530 -0.000014987 -0.000015691 0.000010374 0.000034992 0.000002261 -0.000009215 138.0578 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000177110 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-847.inp" -scrdir="/scratch/" chk=000177110-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 000177110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000115 0.000036 0.050978 0.016756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.494700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.0300269990 122 284 122 40 40 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 21 21 21 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 0 138.0578 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036965 0.000000 3.748815 6.551058 0.000000 3.294776 6.173405 2.279035 0.000000 2.941310 5.927619 1.283774 1.286677 0.000000 1.473485 4.217230 3.617006 2.842118 2.530871 0.000000 2.379452 5.323854 2.405448 2.416326 1.530385 1.529780 0.000000 2.487971 4.342908 4.890147 4.283506 3.892310 1.539714 2.533614 0.000000 1.470920 2.414664 4.896140 3.950953 4.015292 2.466645 3.684551 3.249902 0.000000 2.420527 1.471197 5.658398 5.116339 5.039316 3.758163 4.783416 4.389385 1.521415 0.000000 2.125082 4.704069 3.926275 2.460828 2.677683 1.110045 2.159108 2.193704 2.570242 4.052316 0.000000 2.556036 5.215263 2.451635 3.256775 2.114921 2.188064 1.100404 2.887597 4.014474 4.827208 3.081641 0.000000 3.366951 6.242246 2.923289 2.832898 2.119124 2.191294 1.104548 2.749657 4.583253 5.783392 2.577510 1.806895 0.000000 2.731696 3.828167 5.749129 4.914177 4.702883 2.180495 3.487665 1.103546 2.991593 4.054156 2.564204 3.845092 3.793836 0.000000 3.450383 5.411155 5.241333 4.511781 4.202012 2.197524 2.850909 1.106011 4.179694 5.426494 2.521531 3.362569 2.621975 1.788094 0.000000 2.767079 4.324802 5.002254 4.885447 4.226918 2.189180 2.757528 1.103981 3.740807 4.592114 3.111419 2.676143 3.016692 1.781183 1.799710 0.000000 2.115248 3.364369 4.779598 3.467376 3.859875 2.834670 3.906178 3.897583 1.110910 2.176932 2.542055 4.425939 4.760985 3.723999 4.667303 4.548416 0.000000 2.140908 2.483024 5.703844 4.577177 4.697811 2.660324 4.115277 2.959002 1.109498 2.150621 2.655754 4.522634 4.844366 2.358004 3.813062 3.571065 1.807836 0.000000 3.356891 2.128062 6.401937 5.637100 5.764292 4.598615 5.674122 5.272878 2.159348 1.110697 4.679868 5.820837 6.655471 4.827417 6.253979 5.591320 2.382999 2.621943 0.000000 2.496581 2.149585 5.119575 4.963522 4.735354 3.961021 4.659451 4.783215 2.151066 1.108919 4.379973 4.539492 5.735510 4.678147 5.833539 4.844773 2.634745 3.045144 1.806198 0.000000 3.708971 0.988601 6.956424 6.832536 6.487547 4.980060 5.929996 5.115970 3.253186 2.033198 5.554442 5.667876 6.888158 4.679672 6.204550 4.937916 4.146200 3.457135 2.562847 2.312625 0.000000 C5H11NO4 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 0 138.0578 AuxInfo=1/0/N:8,10,9,7,6,5,2,3,4,1/E:(8,9)/CRV:8.1,9.1/rA:21OOO1O1NCCCCCHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s1;s2s9;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9915618 0.6559243 0.5697070 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= 3403 NPrTT= 17263 LenC2= 3223 LenP2D= 11271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.74D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -551.668322470708 -551.673984228093 -0.005661757385 -549.268921690102 2.405062537991 -551.619746864122 -2.350825174020 -551.935344368696 -0.315597504573 -551.537193827892 0.398150540803 -551.947137783747 -0.409943955854 -551.886960408514 0.060177375233 -552.003446734295 -0.116486325781 -552.003775734670 -0.000329000375 -552.003797319822 -0.000021585152 -552.003804073254 -0.000006753432 -552.003807445448 -0.000003372194 -552.003810755025 -0.000003309576 -552.003801767226 0.000008987799 -552.003801838107 -0.000000070881 -552.003801821396 0.000000016711 -552.003801835670 -0.000000014274 -552.003801896050 -0.000000060380 -552.003801897499 -0.000000001449 -552.003801897528 -0.000000000029 -552.003801897535 -0.000000000007 -552.003801898 22 5.496141182242e+02 -2.418689543220e+03 7.550415960991e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29198975. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29193611. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.97D-15 1.52D-09 XBig12= 1.58D+02 8.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 5.80D+01 1.83D+00. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 1.82D-01 9.53D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 5.04D-05 1.03D-03. 34 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 4.64D-09 9.45D-06. 3 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 6.94D-13 1.68D-07. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.169 -1.147 76.230 -3.020 0.732 74.491 111.529 -8.234 117.141 -18.924 11.271 181.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.700S 2017-09-14T22:34:50.000+02:00 -18.80549 -18.80547 -18.76893 -18.76081 -14.20909 -9.97253 -9.96402 -9.95121 -9.94907 -9.90215 -1.11350 -0.96012 -0.94332 -0.92407 -0.76472 -0.69631 -0.66991 -0.58581 -0.55419 -0.53514 -0.48526 -0.48008 -0.47365 -0.45842 -0.44527 -0.40799 -0.40435 -0.38230 -0.37007 -0.36453 -0.35995 -0.34720 -0.32938 -0.28532 -0.27394 -0.27327 -0.25321 -0.24197 -0.22153 -0.21234 -0.12681 0.03543 0.04233 0.05155 0.08355 0.09083 0.09307 0.10272 0.11708 0.12627 0.13259 0.14516 0.14808 0.16050 0.16910 0.17931 0.18734 0.18961 0.20161 0.20906 0.24583 0.26207 0.27167 0.27810 0.30321 0.31195 0.32039 0.32915 0.33489 0.34359 0.37423 0.38998 0.40288 0.45653 0.46718 0.49694 0.51143 0.53611 0.56627 0.60472 0.63803 0.65595 0.67282 0.71282 0.73167 0.73845 0.75740 0.78471 0.84389 0.86185 0.86899 0.88157 0.90137 0.92979 0.94537 0.97996 1.00489 1.03992 1.05492 1.07748 1.08143 1.10567 1.14345 1.15589 1.16871 1.24990 1.29722 1.35290 1.56972 1.64729 1.69905 1.75648 22.43379 22.49040 22.56853 22.60365 22.61751 31.24511 41.44143 41.46759 41.52696 41.54133 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 O O O O N C C C C C H H H H H H H H H H H -0.292987 -0.461853 -0.197323 -0.216242 0.163284 0.049034 -0.393481 -0.686031 -0.221224 -0.321309 0.225361 0.268293 0.246550 0.236225 0.209491 0.229655 0.202474 0.207887 0.189814 0.213471 0.348911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N C C C C C -0.292987 -0.112942 -0.197323 -0.216242 0.163284 0.274394 0.121362 -0.010660 0.189138 0.081976 0.00000 -8.79308238e-01 8.37750757e-01 7.36796936e-04 8.01693388e+01 -1.14687752e+00 7.62303887e+01 -3.01983923e+00 7.32131475e-01 7.44910791e+01 -3.4467 -0.0006 -0.0002 0.0006 4.0571 14.3538 21.0931 30.8633 51.5685 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 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