Gaussian 09 GINC-KIMIK2072 CBGUSER 000257954 EM64L-G09RevD.01 22-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 150.11309999999997 0 1 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,12,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s9s10;s1s2s9;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12685.inp" -scrdir="/scratch/" chk=000257954.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 000257954 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 24 25 4 5 6 13 7 8 14 15 16 17 18 19 9 20 10 21 11 12 11 22 23 1.2188 1.3968 1.0028 1.008 1.5175 1.5337 1.5333 1.1216 1.4033 1.4028 1.0957 1.0959 1.0956 1.0964 1.0952 1.0964 1.3988 1.0917 1.3985 1.0895 1.4008 1.4978 1.3967 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 12 24 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 25 25 5 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 11 12 12 11 22 22 10 23 23 2 9 9 123.1847 119.7301 116.7528 110.5349 110.3439 108.8522 111.4312 107.7677 107.8013 120.8466 119.9348 119.2175 111.3138 111.9679 111.0766 107.395 107.6832 107.1795 111.2789 111.223 112.0186 107.72 107.0718 107.2932 120.0296 120.2325 119.7338 120.4873 120.0255 119.4862 120.653 118.3703 120.9572 120.3156 119.8144 119.8696 119.2915 120.4884 120.2135 119.6 124.82 115.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 24 24 25 25 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 7 7 12 12 7 7 11 11 8 8 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 1 9 1 9 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 12 11 12 11 22 11 22 10 23 10 23 1 2 1 2 9 23 9 23 -174.8715 4.8232 -1.7115 177.9831 61.3594 -119.0176 -62.3527 117.2703 179.5388 -0.8381 55.2628 -64.9632 175.2493 178.3456 58.1196 -61.6678 -63.5775 176.1966 56.4091 -55.5579 -175.6665 64.2658 -178.7498 61.1417 -58.926 63.1935 -56.915 -176.9827 -179.9909 0.757 0.3834 -178.8687 -179.3666 0.2691 0.2626 179.8982 -0.8403 -179.2494 178.4156 0.0065 -0.4617 179.3229 179.9007 -0.3147 0.64 -178.4287 179.0076 -0.061 51.0753 -128.6013 -127.3288 52.9946 0.0106 179.0819 -179.7739 -0.7026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 24601 LenC2= 4587 LenP2D= 15959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00322 0.00328 0.00476 0.01266 0.01457 0.01761 0.01831 0.02032 0.02077 0.02083 0.02108 0.02115 0.02127 0.02294 0.03896 0.04797 0.04870 0.05455 0.05467 0.05543 0.05546 0.05679 0.15285 0.15422 0.15568 0.15999 0.16000 0.16000 0.16000 0.16002 0.16014 0.16034 0.16054 0.16140 0.16503 0.18255 0.22005 0.23476 0.23656 0.24512 0.24965 0.25929 0.27623 0.29098 0.29247 0.31261 0.31541 0.34094 0.34101 0.34158 0.34162 0.34198 0.34426 0.34483 0.34643 0.34885 0.34959 0.35493 0.41628 0.42096 0.44921 0.45352 0.45888 0.46156 0.46714 0.47478 0.48805 0.87655 RFO step: Lambda=-3.65443936D-08. 1 2 3 0.00168350 0.00000112 0.00000000 0.00000077 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.40051 2.62285 1.92209 1.92595 2.89281 2.93263 2.93316 2.09589 2.67541 2.68024 2.08818 2.08942 2.08981 2.08796 2.08982 2.08924 2.67449 2.07092 2.67167 2.07326 2.68342 2.85202 2.66521 2.07056 2.07235 2.14629 2.05284 2.07962 1.94805 1.94520 1.87586 1.93483 1.87760 1.87865 2.11448 2.10673 2.06196 1.94228 1.93932 1.92754 1.88165 1.89023 1.88069 1.94205 1.92780 1.93868 1.89058 1.88102 1.88161 2.12066 2.11795 2.04455 2.11190 2.08254 2.08871 2.08505 2.04340 2.15462 2.09789 2.09233 2.09293 2.08879 2.11637 2.07732 2.11139 2.13100 2.04077 -3.01986 0.11282 0.01969 -3.13082 1.08255 -2.06328 -1.09131 2.04604 3.13738 -0.00845 0.99912 -1.09796 3.09913 -3.10441 1.08169 -1.00440 -1.05466 3.13144 1.04535 -0.99552 -3.09600 1.10018 3.10639 1.00592 -1.08109 1.05729 -1.04319 -3.13020 -3.13992 0.00896 0.00581 -3.12850 -3.13031 0.00219 0.00716 3.13967 -0.01595 -3.14154 3.11866 -0.00694 -0.00988 3.12261 3.14083 -0.00986 0.01308 -3.08776 3.13760 0.03677 0.26942 -2.86315 -2.85548 0.29514 -0.00042 3.10132 -3.13291 -0.03117 0.00008 -0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00011 0.00005 -0.00001 0.00001 -0.00005 0.00006 0.00012 -0.00018 0.00017 -0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00004 0.00000 -0.00007 0.00007 0.00001 0.00002 -0.00004 0.00006 0.00004 -0.00010 -0.00002 -0.00001 0.00004 -0.00007 -0.00007 0.00015 0.00001 0.00003 -0.00004 0.00003 0.00013 -0.00015 -0.00002 -0.00017 0.00019 -0.00120 -0.00114 0.00040 0.00047 0.00090 0.00124 0.00093 0.00128 0.00083 0.00118 0.00009 0.00012 0.00012 0.00016 0.00019 0.00019 0.00018 0.00021 0.00021 -0.00028 -0.00025 -0.00021 -0.00015 -0.00012 -0.00008 -0.00019 -0.00016 -0.00012 0.00021 0.00030 -0.00013 -0.00004 -0.00039 -0.00022 -0.00005 0.00011 0.00029 -0.00018 0.00021 -0.00026 0.00007 0.00022 -0.00010 0.00005 -0.00027 -0.00057 0.00022 -0.00008 -0.00154 -0.00161 -0.00203 -0.00210 0.00010 0.00040 -0.00006 0.00024 0.00005 -0.00006 0.00001 -0.00002 -0.00003 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00015 0.00008 0.00008 -0.00009 0.00017 -0.00003 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00002 0.00004 0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00005 0.00002 -0.00003 0.00000 0.00004 0.00005 -0.00010 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00006 0.00000 -0.00006 -0.00034 -0.00039 -0.00017 -0.00022 0.00099 0.00106 0.00092 0.00099 0.00090 0.00097 -0.00009 -0.00005 -0.00006 0.00007 0.00011 0.00010 0.00000 0.00005 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00005 0.00006 0.00022 0.00007 0.00015 0.00001 -0.00008 -0.00029 -0.00002 -0.00022 -0.00026 0.00024 -0.00012 0.00038 -0.00002 -0.00019 0.00018 0.00002 0.00022 0.00023 -0.00031 -0.00029 -0.00039 -0.00034 0.00012 0.00017 -0.00008 -0.00010 0.00008 0.00007 0.00011 -0.00016 -0.00003 -0.00005 -0.00003 0.00010 -0.00006 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00002 0.00012 0.00001 -0.00001 0.00001 -0.00019 0.00014 0.00020 -0.00027 0.00034 -0.00004 -0.00001 0.00002 -0.00003 0.00005 -0.00004 0.00000 -0.00001 -0.00013 0.00000 0.00002 0.00006 0.00008 0.00000 -0.00009 0.00011 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00006 -0.00004 0.00002 0.00011 -0.00012 0.00004 -0.00017 0.00013 -0.00155 -0.00153 0.00023 0.00025 0.00189 0.00230 0.00186 0.00227 0.00173 0.00215 0.00000 0.00007 0.00006 0.00022 0.00030 0.00029 0.00019 0.00026 0.00025 -0.00028 -0.00024 -0.00019 -0.00017 -0.00013 -0.00007 -0.00016 -0.00012 -0.00006 0.00043 0.00037 0.00003 -0.00003 -0.00047 -0.00051 -0.00007 -0.00010 0.00003 0.00006 0.00009 0.00012 0.00005 0.00003 0.00008 0.00007 -0.00005 -0.00034 -0.00008 -0.00037 -0.00193 -0.00196 -0.00190 -0.00193 0.00001 0.00030 0.00003 0.00031 2.40061 2.62269 1.92206 1.92590 2.89278 2.93273 2.93310 2.09590 2.67539 2.68026 2.08816 2.08941 2.08981 2.08794 2.08981 2.08923 2.67446 2.07092 2.67162 2.07326 2.68344 2.85213 2.66522 2.07055 2.07236 2.14610 2.05299 2.07982 1.94778 1.94553 1.87582 1.93481 1.87761 1.87861 2.11453 2.10669 2.06196 1.94227 1.93918 1.92754 1.88167 1.89029 1.88077 1.94205 1.92771 1.93880 1.89060 1.88103 1.88156 2.12068 2.11797 2.04451 2.11190 2.08250 2.08875 2.08502 2.04338 2.15467 2.09787 2.09239 2.09289 2.08881 2.11648 2.07720 2.11143 2.13083 2.04089 -3.02140 0.11129 0.01992 -3.13057 1.08444 -2.06098 -1.08945 2.04831 3.13911 -0.00631 0.99912 -1.09789 3.09919 -3.10418 1.08199 -1.00411 -1.05448 3.13170 1.04560 -0.99581 -3.09624 1.09999 3.10623 1.00579 -1.08116 1.05713 -1.04331 -3.13026 -3.13949 0.00933 0.00584 -3.12853 -3.13078 0.00168 0.00709 3.13956 -0.01591 -3.14148 3.11875 -0.00682 -0.00983 3.12265 3.14092 -0.00979 0.01302 -3.08810 3.13752 0.03640 0.26749 -2.86510 -2.85739 0.29321 -0.00041 3.10162 -3.13288 -0.03085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.006569 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.839698e-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 R24 R25 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 24 25 4 5 6 13 7 8 14 15 16 17 18 19 9 20 10 21 11 12 11 22 23 1.2703 1.388 1.0171 1.0192 1.5308 1.5519 1.5522 1.1091 1.4158 1.4183 1.105 1.1057 1.1059 1.1049 1.1059 1.1056 1.4153 1.0959 1.4138 1.0971 1.42 1.5092 1.4104 1.0957 1.0966 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 12 24 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 24 25 25 5 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 11 12 12 11 22 22 10 23 23 2 9 9 122.9733 117.6193 119.1534 111.615 111.4516 107.4789 110.8575 107.5785 107.6385 121.1509 120.7068 118.1419 111.2847 111.1147 110.4399 107.8107 108.3023 107.7556 111.2713 110.455 111.0784 108.3224 107.7744 107.8086 121.5047 121.3498 117.1443 121.0028 119.321 119.6742 119.4644 117.0783 123.4505 120.2 119.8819 119.916 119.679 121.2591 119.0215 120.9735 122.0971 116.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 24 24 25 25 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 7 7 12 12 7 7 11 11 8 8 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 1 9 1 9 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 12 11 12 11 22 11 22 10 23 10 23 1 2 1 2 9 23 9 -173.025 6.464 1.1284 -179.3827 62.0258 -118.2173 -62.5275 117.2294 179.7587 -0.4844 57.2454 -62.9087 177.5672 -177.8695 61.9763 -57.5477 -60.4276 179.4182 59.8942 -57.0393 -177.3876 63.0356 177.9833 57.635 -61.9418 60.5781 -59.7702 -179.347 -179.9041 0.5132 0.333 -179.2498 -179.3537 0.1256 0.4103 179.8896 -0.9137 -179.9972 178.6859 -0.3977 -0.5661 178.9126 179.9565 -0.5649 0.7493 -176.9154 179.7713 2.1066 15.4365 -164.0462 -163.6071 16.9101 -0.0242 177.6928 -179.5027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,12,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s9s10;s1s2s9;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262423 0.000000 5.427926 6.044068 0.000000 4.376116 4.754732 1.517462 0.000000 5.800564 6.209258 1.533659 2.507491 0.000000 5.445804 6.595997 1.533282 2.504280 2.534064 0.000000 3.023055 3.561630 2.540760 1.403253 3.091236 3.095782 0.000000 5.066333 5.066491 2.528875 1.402838 3.581495 3.565364 2.420509 0.000000 2.411169 2.449719 3.823769 2.426971 4.387858 4.389509 1.398753 2.788061 0.000000 4.722614 4.359387 3.819126 2.431973 4.751265 4.730426 2.797407 1.398509 2.414082 0.000000 3.520714 3.028078 4.332666 2.815279 5.086341 5.073281 2.432453 2.424601 1.400836 1.396744 0.000000 1.218836 1.396826 5.027315 3.784982 5.379151 5.376869 2.488149 4.285468 1.497793 3.796260 2.522758 0.000000 6.399721 6.875305 1.121612 2.158851 2.158697 2.158815 3.448537 2.584584 4.585804 3.981950 4.806929 5.915033 0.000000 6.106668 6.109584 2.185041 2.735080 1.095745 3.493240 3.357625 3.514282 4.451925 4.580057 4.978698 5.490296 2.526764 0.000000 5.173708 5.705421 2.193268 2.821328 1.095851 2.794094 2.879354 4.089668 4.160085 5.077192 5.113761 4.881331 3.092757 1.766213 0.000000 6.759027 7.273886 2.181969 3.465740 1.095610 2.808359 4.125171 4.462495 5.455929 5.719756 6.143447 6.420772 2.475944 1.769275 1.763661 0.000000 5.525675 6.774567 2.184742 2.732979 3.493683 1.096366 3.370112 3.487591 4.460300 4.545665 4.960286 5.492905 2.524173 4.342018 3.801916 3.818092 0.000000 6.440287 7.617108 2.183161 3.464363 2.806093 1.095199 4.126848 4.452493 5.455998 5.704541 6.132954 6.415752 2.481392 3.818205 3.155337 2.636338 1.769860 0.000000 4.751364 6.128121 2.193964 2.812793 2.801211 1.096377 2.877105 4.068410 4.152862 5.048420 5.090750 4.869999 3.093987 3.805177 2.614565 3.170992 1.763468 1.765043 0.000000 2.854699 3.798012 2.754604 2.168765 2.972552 2.974378 1.091680 3.413979 2.159389 3.888898 3.417681 2.677578 3.830237 3.447113 2.410593 3.908563 3.455648 3.905664 2.407852 0.000000 6.137288 6.128765 2.730669 2.164379 3.821603 3.800733 3.410693 1.089500 3.877526 2.154713 3.407174 5.374962 2.311703 3.702115 4.559977 4.513364 3.664487 4.500383 4.536801 4.319230 0.000000 5.628096 5.074487 4.685896 3.416276 5.645418 5.616040 3.886543 2.157959 3.403044 1.089171 2.156961 4.676624 4.647265 5.385161 6.068116 6.560926 5.334172 6.538480 6.031217 4.977990 2.476312 0.000000 3.742585 2.874568 5.421141 3.903808 6.143266 6.120982 3.419663 3.411580 2.166789 2.160188 1.088647 2.745568 5.872540 5.984142 6.122349 7.210347 5.949534 7.191301 6.089136 4.316181 4.304998 2.487045 0.000000 3.176504 1.002811 6.093067 4.764304 6.199857 6.857081 3.763757 4.888415 2.643934 4.094956 2.882750 2.118992 6.821867 5.928125 5.809260 7.279356 7.065643 7.866926 6.518146 4.170151 5.890487 4.698830 2.657697 0.000000 2.505705 1.007996 6.907227 5.678209 6.994503 7.364547 4.415519 6.058223 3.379915 5.351523 3.999175 2.088941 7.788358 6.925505 6.387928 8.031315 7.560646 8.364951 6.795070 4.485226 7.126468 6.041043 3.742210 1.712226 0.000000 1.4915201 0.5884871 0.4877704 -9.90921 -9.90815 -9.90810 -9.90470 -9.90466 -9.88077 -9.87870 -0.96874 -0.82400 -0.79336 -0.73530 -0.69366 -0.66852 -0.61797 -0.58764 -0.56623 -0.52885 -0.51317 -0.48796 -0.45925 -0.42791 -0.42566 -0.39600 -0.39307 -0.37890 -0.37314 -0.35859 -0.35251 -0.34012 -0.33742 -0.32211 -0.31733 -0.29892 -0.28813 -0.28223 -0.23569 -0.22834 -0.22409 -0.20185 -0.05357 -0.03973 0.00427 0.06988 0.09101 0.09377 0.10403 0.10961 0.11301 0.12099 0.13109 0.13749 0.15171 0.15355 0.17735 0.18271 0.18671 0.19131 0.19844 0.20336 0.20789 0.22199 0.23277 0.24394 0.25622 0.26624 0.26909 0.28204 0.29142 0.29529 0.31021 0.31901 0.33108 0.34112 0.34638 0.36486 0.37352 0.38501 0.39387 0.40155 0.40759 0.41735 0.41963 0.43680 0.45320 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73081 -14.01163 -10.00115 -9.91635 -9.91188 -9.90921 -9.90815 -9.90810 -9.90470 -9.90466 -9.88077 -9.87870 -0.96874 -0.82400 -0.79336 -0.73530 -0.69366 -0.66852 -0.61797 -0.58764 -0.56623 -0.52885 -0.51317 -0.48796 -0.45925 -0.42791 -0.42566 -0.39600 -0.39307 -0.37890 -0.37314 -0.35859 -0.35251 -0.34012 -0.33742 -0.32211 -0.31733 -0.29892 -0.28813 -0.28223 -0.23569 -0.22834 -0.22409 -0.20185 -0.05357 -0.03973 0.00427 0.06988 0.09101 0.09377 0.10403 0.10961 0.11301 0.12099 0.13109 0.13749 0.15171 0.15355 0.17735 0.18271 0.18671 0.19131 0.19844 0.20336 0.20789 0.22199 0.23277 0.24394 0.25622 0.26624 0.26909 0.28204 0.29142 0.29529 0.31021 0.31901 0.33108 0.34112 0.34638 0.36486 0.37352 0.38501 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1.415767 3.153719 3.154937 0.000000 5.085048 5.153005 2.563674 1.418323 3.636313 3.626835 2.431094 0.000000 2.434909 2.470103 3.875582 2.470133 4.469584 4.470349 1.415280 2.824659 0.000000 4.872002 4.344134 3.868476 2.464976 4.824577 4.808968 2.814542 1.413785 2.447209 0.000000 3.716291 2.942601 4.384594 2.853807 5.167334 5.156252 2.448778 2.448251 1.420007 1.410370 0.000000 1.270295 1.387954 5.057775 3.818978 5.430491 5.433056 2.495073 4.332006 1.509222 3.857083 2.580078 0.000000 6.219091 7.062702 1.109099 2.143216 2.162885 2.163925 3.448397 2.593247 4.613344 4.005519 4.832364 5.928587 0.000000 5.793337 6.639321 2.207800 2.799060 1.105015 3.525196 3.454362 3.581222 4.573958 4.674431 5.093018 5.591318 2.517597 0.000000 4.723607 6.122969 2.206147 2.841283 1.105673 2.833017 2.917082 4.119914 4.207258 5.120983 5.161719 4.893564 3.095907 1.786335 0.000000 6.385775 7.692879 2.197723 3.507991 1.105882 2.787161 4.181836 4.528449 5.535968 5.803757 6.229754 6.464720 2.501861 1.792076 1.786409 0.000000 5.577323 6.861667 2.207794 2.794318 3.524962 1.104901 3.454515 3.563735 4.573363 4.645485 5.072042 5.593582 2.519512 4.384015 3.854380 3.800168 0.000000 6.274205 7.807523 2.198164 3.506486 2.788165 1.105884 4.183214 4.520578 5.536919 5.790549 6.220586 6.467417 2.502455 3.800689 3.164819 2.561917 1.792211 0.000000 4.564492 6.271316 2.205865 2.838913 2.832220 1.105579 2.918234 4.111048 4.208014 5.105599 5.150121 4.896477 3.096294 3.854260 2.660992 3.162721 1.785755 1.786937 0.000000 2.470001 3.981809 2.802898 2.195390 3.056036 3.054228 1.095881 3.439348 2.149230 3.909614 3.423714 2.628255 3.857105 3.560267 2.474865 3.982347 3.555857 3.981747 2.472244 0.000000 6.157448 6.227969 2.760807 2.177004 3.864849 3.852678 3.426923 1.097123 3.921773 2.176755 3.439183 5.429011 2.323487 3.743070 4.586065 4.573438 3.721097 4.562635 4.575223 4.353812 0.000000 5.841414 5.017026 4.740462 3.453587 5.722485 5.697445 3.910147 2.177812 3.441284 1.095691 2.175106 4.750267 4.679308 5.479038 6.116705 6.652434 5.433016 6.630490 6.092273 5.005165 2.502843 0.000000 4.075652 2.674808 5.480256 3.949649 6.239001 6.208770 3.451736 3.434459 2.198899 2.166207 1.096638 2.839546 5.901883 6.116807 6.188330 7.311010 6.062100 7.285191 6.156588 4.335974 4.333319 2.489040 0.000000 3.239564 1.017126 6.489259 5.045647 6.890427 7.136925 4.038883 5.004025 2.673487 3.991906 2.644016 2.120759 7.157289 6.772004 6.518047 7.986395 7.194688 8.200798 6.788593 4.518296 6.022498 4.488441 2.091500 0.000000 2.521137 1.019168 7.103804 5.822989 7.371186 7.488926 4.542406 6.142522 3.395234 5.359963 3.955467 2.068014 7.950245 7.420575 6.761784 8.410754 7.618075 8.514903 6.895179 4.620678 7.224884 6.019971 3.627433 1.755912 0.000000 1.4789756 0.5879333 0.4664665 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 24601 LenC2= 4585 LenP2D= 15918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.876694454215 -517.868577752979 0.008116701236 -518.060851373227 -0.192273620247 -518.050344940517 0.010506432710 -518.152665378858 -0.102320438341 -518.169664723457 -0.016999344599 -518.170101422375 -0.000436698918 -518.170215049199 -0.000113626824 -518.170224975975 -0.000009926776 -518.170330278598 -0.000105302623 -518.170330203463 0.000000075134 -518.170330549888 -0.000000346425 -518.170330591992 -0.000000042104 -518.170330615650 -0.000000023659 -518.170330617097 -0.000000001447 -518.170330617165 -0.000000000068 -518.170330617190 -0.000000000025 -518.170330617174 0.000000000016 -518.170330617 18 5.161097777178e+02 -2.545349384251e+03 8.416849260766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99614636e-01 -9.34675600e-01 1.14383195e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001797656 0.053163081 -0.046648345 0.005523448 -0.004582354 -0.001258657 0.005294892 -0.006066271 0.000758747 0.011253901 0.000800844 0.000934072 0.003213244 0.001532254 0.004611643 0.003121825 0.001618804 -0.005029998 0.003464530 0.004168162 -0.001690573 0.002509260 -0.004773802 0.000305250 -0.008409478 0.007500437 0.000962354 -0.000953751 -0.011155218 -0.000611119 -0.006601058 -0.005143954 0.002002683 -0.011503583 -0.039556364 0.040988597 -0.006439833 0.004444161 -0.000464543 -0.001369156 -0.003684390 0.004930042 -0.004565012 0.004659927 -0.001250073 0.006566110 0.002474459 0.000196774 -0.000323045 -0.003493173 -0.004628947 0.006757827 0.002554334 0.001066423 -0.004375860 0.004331851 0.000676850 -0.001386966 0.002539200 -0.000168668 0.004496525 -0.001757813 0.000319403 -0.000555202 -0.004609532 -0.000438091 -0.004592416 -0.001549254 -0.000596385 0.004528206 -0.011381315 0.009632295 -0.007452062 0.007965926 -0.004599735 0.053163081 0.011471973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.180295040254 -518.180303462593 -0.000008422339 -518.180303462881 -0.000000000288 -518.180303489370 -0.000000026489 -518.180303497634 -0.000000008264 -518.180303498804 -0.000000001170 -518.180303498960 -0.000000000156 -518.180303498971 -0.000000000011 -518.180303499 8 5.155028092333e+02 -2.531639475473e+03 8.352306339195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.729012 -14.021125 -10.004325 -9.922061 -9.917642 -9.916388 -9.914263 -9.911080 -9.909993 -9.904920 -9.883073 -9.882204 -0.941287 -0.825979 -0.786534 -0.728993 -0.689288 -0.665620 -0.612536 -0.586057 -0.564416 -0.527902 -0.513272 -0.494604 -0.455072 -0.424811 -0.421415 -0.391500 -0.388737 -0.374666 -0.369969 -0.360146 -0.350112 -0.337794 -0.336424 -0.316574 -0.314063 -0.296287 -0.287523 -0.282551 -0.232948 -0.227266 -0.222907 -0.201068 -0.070662 -0.043294 0.014650 0.051059 0.090532 0.098942 0.103548 0.108445 0.110973 0.113592 0.132444 0.135611 0.152293 0.160407 0.168362 0.180435 0.189111 0.195140 0.195664 0.201689 0.212250 0.219858 0.232915 0.235044 0.256451 0.261546 0.268722 0.279610 0.287738 0.303079 0.309711 0.318464 0.322805 0.334897 0.335764 0.358115 0.367182 0.376191 0.393850 0.402535 0.407420 0.412408 0.413105 0.424601 0.430412 0.442128 0.462228 0.467755 0.475528 0.505707 0.527743 0.529529 0.536246 0.555785 0.571602 0.610794 0.626090 0.648872 0.650768 0.699466 0.723143 0.746201 0.790226 0.801711 0.827912 0.872142 0.891879 0.922436 0.934475 0.952594 0.955506 0.968634 1.006940 1.028369 1.064898 1.068998 1.086745 1.112875 1.121691 1.129843 1.134762 1.170461 1.202384 1.232991 1.247128 1.313995 1.348933 1.367903 1.490884 1.693525 22.297345 22.502666 22.535205 22.587556 22.596975 22.624885 22.668182 22.685992 22.718754 22.790258 31.452102 41.562611 29.117794 22.045926 15.957744 15.953846 15.954811 15.955196 15.955583 15.954870 15.958804 15.952895 15.957150 15.957160 2.474356 2.133026 1.494022 1.432368 1.630937 1.569134 1.349351 1.613194 1.450324 1.609438 1.348320 1.332924 1.193581 1.504397 1.252194 1.227896 1.199943 1.159073 1.111493 1.231752 2.081511 1.335312 1.007157 1.116636 1.494134 1.202761 1.301399 1.331252 1.360728 1.672416 1.452514 2.356083 1.665998 1.414730 1.930868 1.377147 1.131031 1.500172 1.286115 1.349581 1.107035 0.978385 1.194585 1.153266 0.940501 1.349570 1.273170 1.402880 1.014975 1.220222 1.482632 1.294980 1.386602 1.291129 1.261870 1.306804 1.347940 1.331390 1.333060 1.475354 1.443888 1.368616 1.385110 1.427128 1.653486 1.181627 1.444048 1.696040 1.880278 1.972445 1.935078 2.079498 1.731389 2.342992 1.715185 2.273648 2.098843 2.341729 2.037916 2.424801 2.521576 1.801346 2.196615 1.865850 1.929424 1.706338 2.426010 2.577708 2.716546 2.516191 2.195752 2.069197 2.417635 2.495764 2.683038 2.519254 2.802469 2.628455 2.962904 3.064229 3.067258 3.168534 2.887801 2.987934 2.833441 2.950821 2.635314 2.796186 2.648143 2.616495 2.926480 2.607760 2.835483 2.639510 2.710681 2.538991 2.706544 3.379225 2.831801 2.835220 2.974657 5.130691 57.411356 57.405770 57.411898 57.404341 57.398561 57.397259 57.395951 57.379692 57.400068 57.385005 80.074404 105.844729 5.155028092333D+02 PT1040.400S 2018-02-22T14:51:34.000+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 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.222994 -0.628002 -0.233768 0.582202 -0.707165 -0.702348 -0.551632 -0.481820 0.303939 -0.206938 -0.426383 0.090739 0.204188 0.227959 0.217926 0.219126 0.231198 0.216922 0.221011 0.264926 0.244370 0.231346 0.259060 0.318266 0.327871 0.00000 -9.91639 -9.91426 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-0.11677 0.60490 0.21136 -0.10072 0.08766 0.30979 -0.52420 0.02597 -0.10547 -0.02274 -0.20328 0.43814 -0.03998 -0.12117 -0.40340 -0.19922 0.19711 0.12772 -0.60391 -0.38352 0.27874 0.02867 0.04579 -0.13724 -0.12211 -0.10278 -0.34748 -0.07226 -0.21462 -0.00492 0.03569 0.20877 0.31782 0.28616 0.14978 0.50671 -0.19989 -0.07887 -0.22815 0.19319 -0.00723 0.09368 0.05750 0.00749 0.14829 -0.11726 -0.30188 -0.03043 0.22282 0.00449 0.31161 0.98616 -0.12134 -0.41213 -0.82410 -1.64091 -0.58282 -0.64196 0.70255 -0.99388 -0.01163 -0.46288 0.88700 0.83416 0.35871 -0.04413 0.04697 -0.03231 -0.15419 -0.47938 0.00275 -0.24990 0.26559 -0.01895 0.01329 -0.13626 0.55520 -0.11633 -0.05475 0.10431 -0.29168 -0.02859 0.05409 0.00967 0.02211 0.02547 -0.00146 -0.00950 -0.01751 -0.01582 0.00606 -0.02931 -0.02105 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85920 0.97200 0.86173 1.30478 1.03317 1.03833 0.46956 0.22620 0.38035 1.15913 0.83129 0.82485 0.73121 0.97310 1.00536 1.16217 0.21230 0.22862 0.50659 1.17432 0.81409 0.72201 0.61343 0.86796 0.89437 0.85640 0.12766 0.12468 0.03824 1.17444 0.81393 0.75867 0.39445 0.91203 0.91605 0.74344 -0.19193 -0.29461 0.20846 1.17427 0.81433 0.72631 0.69301 0.92041 0.89954 0.87888 0.21725 0.20475 0.16373 1.17427 0.81433 0.72624 0.69328 0.91938 0.90093 0.87882 0.21382 0.20685 0.16228 1.17436 0.81386 0.74940 0.60245 0.91403 0.96085 0.74247 0.10446 0.24795 0.22044 1.17441 0.81403 0.75403 0.56140 0.92983 0.92221 0.75368 0.19033 0.11317 0.25107 1.17436 0.81391 0.75476 0.45205 0.91140 0.90874 0.78465 -0.10106 -0.21553 0.23272 1.17441 0.81412 0.75490 0.52096 0.91311 0.93901 0.75448 -0.03491 0.14582 0.24492 1.17438 0.81404 0.74916 0.56647 0.93136 0.91467 0.76761 0.16220 0.03417 0.25489 1.17457 0.81399 0.79176 0.24648 0.87015 0.87090 0.73526 0.11246 0.08174 0.16343 0.51804 0.27720 0.51093 0.26502 0.51088 0.26864 0.51087 0.27592 0.51083 0.26408 0.51090 0.27690 0.51070 0.26700 0.50992 0.21120 0.51603 0.24614 0.51603 0.25711 0.51783 0.26968 0.49418 0.18835 0.48810 0.17735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.277847 -0.634628 -0.233149 0.565069 -0.692487 -0.690215 -0.530278 -0.464158 0.283990 -0.226808 -0.368939 0.139260 0.204756 0.224046 0.220484 0.213213 0.225089 0.212202 0.222307 0.278884 0.237838 0.226856 0.212491 0.317470 0.334553 0.00000 -8.31896641e-02 -1.38216266e+00 4.48932034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2114 -3.5131 1.1411 3.6998 -54.6160 -74.1406 -75.9639 7.7237 -3.5266 1.4737 13.6242 -5.9005 -7.7237 7.7237 -3.5266 1.4737 -84.3837 -36.3673 8.5919 6.6419 -16.1397 15.4744 -4.4029 1.3166 6.8354 -2.5756 -1781.3513 -815.9777 -263.0469 -27.2117 -58.9998 8.5598 17.8559 -12.0557 5.5779 -507.0678 -428.0268 -197.9228 4.8709 -14.2309 -12.4323 0 -518.1803035 7.351E-9 2.416E-5 10.1292441,-4.3868404,-5.7424037,5.7423746,-2.6219546,1.095642 C01 [X(C10H13N1O1)] -0.0831897 -1.3821627 0.448932 @ 0.000022393 0.000080364 -0.000012494 -0.000014605 0.000054737 0.000004076 -0.000015291 -0.000021037 -0.000040615 0.000011265 0.000012058 0.000010294 0.000006573 0.000008314 0.000036077 0.000007134 0.000006954 0.000001612 -0.000019753 -0.000014794 -0.000009064 -0.000017124 -0.000007769 0.000007225 0.000054348 0.000032764 0.000009927 0.000008023 0.000007016 -0.000001369 -0.000005629 -0.000020759 -0.000007782 -0.000077506 -0.000116389 0.000035224 -0.000000766 -0.000005994 -0.000010485 0.000001943 -0.000007044 -0.000007252 0.000000463 -0.000011622 -0.000003317 -0.000000220 -0.000010923 -0.000004100 -0.000001265 0.000003211 0.000004367 -0.000003777 -0.000003039 0.000006049 0.000005053 0.000000132 0.000001027 0.000004761 0.000001501 0.000002947 -0.000000725 0.000001706 -0.000011028 -0.000006725 0.000003090 -0.000008741 -0.000005633 0.000011322 0.000003456 0.000033840 0.000000363 -0.000010131 0.000013223 -0.000004161 0.000004097 150.11309999999997 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,12,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s9s10;s1s2s9;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257954 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,12,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s9s10;s1s2s9;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26174.inp" -scrdir="/scratch/" chk=000257954-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257954 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000162 0.000040 0.014805 0.004213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.897478e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.7256979440 146 340 146 44 44 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,12,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s9s10;s1s2s9;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314045 0.000000 5.221140 6.274180 0.000000 4.262608 4.924562 1.530810 0.000000 5.453929 6.626040 1.551881 2.549888 0.000000 5.322263 6.757991 1.552161 2.547647 2.555934 0.000000 2.851634 3.722580 2.567100 1.415766 3.153718 3.154937 0.000000 5.085049 5.153005 2.563675 1.418324 3.636313 3.626836 2.431094 0.000000 2.434910 2.470103 3.875581 2.470133 4.469584 4.470348 1.415280 2.824660 0.000000 4.872003 4.344134 3.868476 2.464977 4.824577 4.808968 2.814542 1.413784 2.447209 0.000000 3.716292 2.942601 4.384594 2.853807 5.167334 5.156252 2.448778 2.448252 1.420007 1.410370 0.000000 1.270295 1.387954 5.057776 3.818979 5.430492 5.433056 2.495074 4.332007 1.509222 3.857084 2.580078 0.000000 6.219091 7.062702 1.109099 2.143216 2.162885 2.163925 3.448397 2.593247 4.613344 4.005519 4.832364 5.928587 0.000000 5.793337 6.639321 2.207801 2.799060 1.105015 3.525196 3.454362 3.581223 4.573958 4.674431 5.093019 5.591319 2.517597 0.000000 4.723607 6.122969 2.206147 2.841283 1.105673 2.833017 2.917082 4.119914 4.207257 5.120983 5.161719 4.893564 3.095907 1.786335 0.000000 6.385776 7.692879 2.197723 3.507991 1.105883 2.787161 4.181836 4.528450 5.535968 5.803757 6.229754 6.464721 2.501860 1.792076 1.786410 0.000000 5.577324 6.861668 2.207794 2.794318 3.524962 1.104902 3.454515 3.563735 4.573363 4.645485 5.072042 5.593583 2.519512 4.384015 3.854380 3.800168 0.000000 6.274205 7.807524 2.198164 3.506486 2.788166 1.105884 4.183214 4.520578 5.536918 5.790549 6.220586 6.467417 2.502455 3.800689 3.164819 2.561917 1.792212 0.000000 4.564492 6.271317 2.205864 2.838912 2.832220 1.105578 2.918234 4.111048 4.208013 5.105599 5.150121 4.896477 3.096294 3.854260 2.660992 3.162720 1.785755 1.786937 0.000000 2.470001 3.981809 2.802898 2.195389 3.056036 3.054228 1.095882 3.439349 2.149229 3.909614 3.423714 2.628255 3.857105 3.560267 2.474865 3.982347 3.555858 3.981748 2.472244 0.000000 6.157449 6.227969 2.760808 2.177004 3.864850 3.852678 3.426923 1.097123 3.921773 2.176754 3.439183 5.429012 2.323487 3.743071 4.586065 4.573438 3.721097 4.562635 4.575223 4.353813 0.000000 5.841414 5.017025 4.740463 3.453588 5.722485 5.697445 3.910147 2.177812 3.441284 1.095691 2.175106 4.750267 4.679308 5.479038 6.116704 6.652434 5.433016 6.630490 6.092273 5.005165 2.502843 0.000000 4.075652 2.674808 5.480255 3.949649 6.239000 6.208770 3.451736 3.434459 2.198899 2.166207 1.096638 2.839546 5.901883 6.116807 6.188329 7.311010 6.062100 7.285191 6.156588 4.335973 4.333318 2.489040 0.000000 3.239564 1.017125 6.489259 5.045648 6.890427 7.136925 4.038883 5.004025 2.673487 3.991906 2.644016 2.120759 7.157289 6.772004 6.518047 7.986395 7.194689 8.200798 6.788593 4.518296 6.022499 4.488440 2.091500 0.000000 2.521137 1.019168 7.103804 5.822989 7.371186 7.488925 4.542407 6.142523 3.395234 5.359963 3.955467 2.068014 7.950244 7.420575 6.761784 8.410754 7.618075 8.514903 6.895179 4.620678 7.224884 6.019971 3.627433 1.755912 0.000000 C10H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:5,6,10,8,11,7,3,4,9,12,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25O1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s9s10;s1s2s9;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4789753 0.5879333 0.4664664 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= 24601 LenC2= 4585 LenP2D= 15918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.896529767998 -517.829797112417 0.066732655582 -518.040204260190 -0.210407147774 -518.109573600159 -0.069369339969 -518.176209798515 -0.066636198356 -518.179651671069 -0.003441872554 -518.180082731263 -0.000431060195 -518.180185694453 -0.000102963189 -518.180191584351 -0.000005889898 -518.180326424234 -0.000134839884 -518.180326635066 -0.000000210832 -518.180326601658 0.000000033408 -518.180326670226 -0.000000068568 -518.180326681314 -0.000000011088 -518.180326681819 -0.000000000505 -518.180326681923 -0.000000000104 -518.180326681930 -0.000000000007 -518.180326681922 0.000000000008 -518.180326682 18 5.155026974252e+02 -2.531639199493e+03 8.352304774420e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.62D+02 1.01D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 9.19D+01 2.08D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.62D-01 5.23D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 1.02D-04 1.10D-03. 42 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.62D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 1.55D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 6.06D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.626 1.532 126.961 1.697 1.076 69.270 262.553 3.076 268.583 3.996 6.914 102.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.200S 2018-02-22T14:55:37.000+01:00 -18.72901 -14.02112 -10.00432 -9.92207 -9.91765 -9.91640 -9.91426 -9.91109 -9.91000 -9.90492 -9.88307 -9.88221 -0.94129 -0.82598 -0.78653 -0.72900 -0.68929 -0.66562 -0.61254 -0.58606 -0.56442 -0.52790 -0.51327 -0.49460 -0.45507 -0.42481 -0.42142 -0.39150 -0.38874 -0.37467 -0.36997 -0.36015 -0.35011 -0.33780 -0.33642 -0.31658 -0.31406 -0.29629 -0.28752 -0.28255 -0.23295 -0.22727 -0.22291 -0.20107 -0.07066 -0.04330 0.01465 0.05106 0.09053 0.09894 0.10355 0.10844 0.11097 0.11359 0.13244 0.13561 0.15230 0.16040 0.16836 0.18043 0.18910 0.19514 0.19566 0.20168 0.21225 0.21986 0.23291 0.23504 0.25644 0.26154 0.26871 0.27960 0.28773 0.30307 0.30971 0.31846 0.32279 0.33490 0.33576 0.35811 0.36717 0.37619 0.39383 0.40254 0.40741 0.41241 0.41309 0.42460 0.43041 0.44212 0.46222 0.46776 0.47553 0.50570 0.52774 0.52953 0.53624 0.55578 0.57160 0.61079 0.62608 0.64888 0.65077 0.69948 0.72313 0.74620 0.79023 0.80172 0.82791 0.87213 0.89188 0.92243 0.93447 0.95259 0.95549 0.96863 1.00693 1.02837 1.06489 1.06900 1.08674 1.11288 1.12168 1.12984 1.13475 1.17045 1.20238 1.23299 1.24712 1.31399 1.34892 1.36788 1.49089 1.69352 22.29734 22.50266 22.53520 22.58755 22.59697 22.62488 22.66818 22.68599 22.71875 22.79025 31.45210 41.56261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.277838 -0.634622 -0.233290 0.564984 -0.692452 -0.690152 -0.530193 -0.464139 0.283949 -0.226798 -0.368936 0.139255 0.204793 0.224048 0.220497 0.213213 0.225085 0.212198 0.222303 0.278877 0.237830 0.226857 0.212508 0.317466 0.334556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.277838 0.017400 -0.028497 0.564984 -0.034693 -0.030566 -0.251315 -0.226309 0.283949 0.000059 -0.156428 0.139255 0.00000 1.21400344e-01 1.39193918e+00 4.08295464e-01 1.52626153e+02 1.53217807e+00 1.26961497e+02 1.69740402e+00 1.07630927e+00 6.92701587e+01 -7.2482 0.0003 0.0003 0.0004 6.1364 14.2222 38.8013 52.3507 111.4400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5842 51.2315 111.3736 131.4308 164.6984 223.9183 240.6599 261.1091 304.4451 312.3585 364.6431 413.0354 458.1978 473.9933 485.0014 538.4594 570.2221 585.4938 614.4404 687.0482 708.3000 735.7086 813.1181 831.9935 905.1147 911.3744 923.5541 956.0500 958.7106 983.2081 989.8398 1044.6490 1074.7875 1094.8441 1111.1394 1114.1291 1160.9566 1186.8276 1222.9784 1282.9293 1306.3361 1332.9923 1355.1890 1382.7887 1389.4552 1402.3072 1437.8237 1468.3179 1470.4007 1473.0759 1481.2457 1489.8105 1570.1726 1596.9471 1611.9617 1634.7463 2976.4297 2976.8027 2979.6095 3070.9073 3076.5523 3077.4691 3082.4811 3117.1059 3125.6938 3143.7216 3153.5828 3529.6693 3683.4356 4.6162 2.9138 3.2989 4.2481 3.8906 1.0496 1.5778 1.6544 2.7755 3.1558 5.2032 3.1745 2.8832 3.1657 1.2956 1.9877 2.8380 3.7773 1.8288 4.8448 1.9406 3.6015 1.8292 3.4012 2.5598 1.3833 1.2102 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