Gaussian 09 GINC-KIMIK2033 CBGUSER 000081616 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2304.inp" -scrdir="/scratch/" chk=000081616.chk nprocshared=4 mem=7GB #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 000081616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 8 11 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 8 9 10 22 11 23 24 1.359 1.3502 1.5282 1.5282 1.0972 1.0972 1.5287 1.0974 1.0972 1.5276 1.0971 1.0974 1.5045 1.0969 1.0977 1.5057 1.0978 1.0965 1.3976 1.4005 1.389 1.0872 1.3803 1.0838 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 8 1 1 6 7 7 10 9 9 11 1 1 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 9 9 6 7 7 10 22 22 11 23 23 10 24 24 117.6444 114.8792 109.5529 108.1015 109.5802 108.1091 106.2478 113.9838 107.3077 109.9751 107.9494 110.7085 106.57 113.7677 110.0387 107.3201 110.7797 107.9829 106.6196 113.0582 111.0965 107.8923 109.613 109.1492 105.7386 113.0871 108.067 111.2442 108.3418 109.7629 106.0358 122.5904 119.9671 117.4422 115.5804 122.7867 121.6329 120.5446 120.5047 118.9505 117.6956 121.0758 121.2287 123.8855 115.213 120.9015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 8 8 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 4 4 20 20 21 21 5 5 9 9 5 5 8 8 7 7 22 22 9 9 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 11 11 3 3 3 3 3 3 3 3 3 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 7 10 24 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 10 22 10 22 11 23 11 23 1 24 1 24 -179.7506 0.1915 0.0474 179.9864 -65.5307 175.0019 59.4648 58.2983 -61.1691 -176.7062 173.6687 54.2013 -61.3359 65.7038 -59.2737 -174.9096 -58.1107 176.9118 61.2759 -173.4997 61.5227 -54.1131 79.2413 -44.4862 -159.9578 -161.6549 74.6176 -40.854 -45.363 -169.0905 75.4379 -80.0984 159.9758 43.9632 44.4822 -75.4436 168.5438 160.8924 40.9666 -75.046 -63.2611 116.9425 61.2783 -118.5181 176.6545 -3.142 -116.0904 63.9667 3.6779 -176.2649 119.0409 -60.9019 179.8417 -0.2196 -0.357 179.5816 -179.9019 -0.0732 0.2913 -179.8799 -0.0755 179.8885 -179.9069 0.0572 -0.1027 179.9616 179.9333 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4150 LenP2D= 14981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.39D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00647 0.00903 0.01205 0.01389 0.01675 0.02154 0.02203 0.02287 0.02328 0.02372 0.02672 0.02829 0.03964 0.04383 0.04626 0.04764 0.04899 0.05337 0.05919 0.06507 0.07233 0.08013 0.08404 0.08676 0.08844 0.09212 0.09649 0.10379 0.12537 0.12778 0.14321 0.15704 0.16017 0.16103 0.16689 0.22057 0.22549 0.22995 0.24092 0.25649 0.27573 0.28357 0.29118 0.29612 0.31029 0.32300 0.33908 0.33939 0.33966 0.33970 0.33995 0.34001 0.34022 0.34056 0.34182 0.34891 0.35177 0.35524 0.35735 0.41635 0.44099 0.46790 0.48986 0.53524 0.54694 RFO step: Lambda=-4.69055536D-07. 1 2 3 0.00146024 0.00000136 0.00000000 0.00000106 0.00000031 0.00000031 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 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.59189 2.57922 2.92382 2.92371 2.09955 2.09508 2.94061 2.09465 2.09444 2.93743 2.09416 2.09378 2.87382 2.09851 2.09181 2.87145 2.08515 2.09932 2.70190 2.67558 2.67020 2.07275 2.66627 2.06878 2.07197 2.07040 2.01825 1.89491 1.89587 1.89492 1.89862 1.85451 2.00042 1.88721 1.91842 1.88638 1.90549 1.86050 2.00091 1.92022 1.88713 1.90567 1.88602 1.85819 1.99897 1.88924 1.90032 1.91941 1.89284 1.85790 1.99580 1.91726 1.89285 1.85960 1.91986 1.87489 2.12619 2.10519 2.05176 2.01793 2.13623 2.12899 2.10021 2.08474 2.09824 2.06027 2.11858 2.10433 2.14749 2.02211 2.11358 3.13288 -0.00029 0.00213 3.14153 -1.10106 3.07703 1.05248 1.03293 -1.07216 -3.09672 3.04253 0.93743 -1.08712 1.10405 -1.05151 -3.07424 -1.02994 3.09769 1.07496 -3.04100 1.08663 -0.93610 1.36493 -0.78324 -2.79616 -2.81269 1.32232 -0.69060 -0.79551 -2.94369 1.32658 -1.36887 2.82480 0.78044 0.79445 -1.29506 2.94376 2.80880 0.71929 -1.32507 -1.09397 2.03734 1.03787 -2.11400 3.06303 -0.08884 -2.03391 1.09931 0.08761 -3.06236 2.11462 -1.03535 3.12920 -0.00344 -0.00241 -3.13506 -3.12837 0.01349 0.00337 -3.13795 -0.00172 3.14147 3.13960 -0.00039 -0.00113 -3.14042 3.13888 -0.00041 0.00003 0.00000 0.00003 0.00001 -0.00005 0.00002 0.00020 -0.00002 -0.00009 0.00014 -0.00008 0.00000 -0.00003 -0.00010 -0.00002 -0.00001 -0.00001 -0.00010 0.00015 0.00001 0.00008 0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00008 0.00001 -0.00002 0.00005 0.00006 -0.00002 -0.00008 -0.00003 0.00002 0.00006 0.00005 -0.00002 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00009 -0.00020 -0.00023 0.00005 -0.00005 0.00033 -0.00007 0.00000 0.00026 0.00001 -0.00005 -0.00026 0.00003 -0.00008 -0.00004 -0.00013 0.00002 0.00000 -0.00015 -0.00006 -0.00003 -0.00018 -0.00004 -0.00003 0.00011 0.00023 -0.00020 0.00009 -0.00016 0.00006 -0.00004 -0.00017 0.00005 0.00011 -0.00012 0.00005 0.00008 -0.00006 0.00014 0.00001 0.00002 -0.00013 0.00002 -0.00001 -0.00037 -0.00007 0.00013 0.00018 0.00016 0.00007 -0.00008 -0.00042 -0.00008 0.00018 0.00036 -0.00035 0.00032 0.00002 0.00009 -0.00013 0.00004 0.00008 -0.00024 0.00016 -0.00001 0.00025 -0.00024 -0.00007 0.00020 -0.00013 -0.00040 -0.00002 0.00011 -0.00018 0.00021 0.00043 0.00024 0.00001 0.00023 0.00004 -0.00011 0.00012 -0.00007 -0.00041 -0.00050 -0.00060 -0.00018 -0.00027 -0.00038 -0.00008 -0.00017 -0.00027 0.00040 0.00053 0.00058 0.00028 0.00040 0.00045 0.00034 0.00046 0.00051 0.00020 0.00031 0.00017 0.00036 0.00047 0.00032 0.00032 0.00043 0.00028 -0.00054 -0.00075 -0.00094 -0.00115 -0.00058 -0.00079 0.00053 0.00016 0.00042 0.00004 0.00090 0.00052 -0.00027 0.00013 -0.00007 0.00034 0.00028 0.00025 0.00007 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00010 0.00020 -0.00007 0.00023 -0.00004 -0.00004 0.00021 0.00019 -0.00010 0.00007 0.00061 -0.00003 -0.00024 0.00045 -0.00021 0.00001 -0.00018 -0.00028 -0.00003 -0.00012 0.00001 -0.00030 0.00034 -0.00001 0.00016 0.00005 0.00007 -0.00007 0.00005 -0.00012 0.00026 0.00002 0.00010 0.00011 -0.00002 -0.00054 -0.00026 0.00018 0.00035 0.00008 -0.00026 -0.00008 0.00009 0.00031 0.00010 -0.00018 -0.00026 -0.00008 -0.00075 -0.00014 -0.00007 0.00047 0.00071 -0.00017 -0.00065 -0.00026 0.00005 0.00047 0.00052 -0.00009 -0.00034 0.00035 -0.00002 -0.00004 0.00014 -0.00010 -0.00020 0.00009 0.00011 0.00019 0.00001 -0.00020 0.00001 -0.00024 0.00023 0.00056 -0.00030 -0.00057 0.00072 0.00041 0.00035 0.00016 0.00075 0.00069 0.00050 0.00017 0.00011 -0.00008 -0.00100 -0.00108 -0.00120 -0.00129 -0.00137 -0.00149 -0.00070 -0.00077 -0.00090 0.00106 0.00109 0.00141 0.00118 0.00120 0.00152 0.00099 0.00101 0.00133 -0.00003 -0.00001 0.00022 0.00030 0.00033 0.00056 -0.00003 -0.00001 0.00023 -0.00099 -0.00165 -0.00136 -0.00202 -0.00091 -0.00157 0.00071 0.00156 0.00031 0.00116 0.00072 0.00157 0.00015 -0.00076 0.00079 -0.00012 0.00019 0.00027 -0.00045 -0.00037 -0.00034 -0.00028 -0.00042 -0.00036 0.00088 -0.00046 0.00082 -0.00053 -0.00008 0.00005 0.00000 -0.00004 -0.00005 0.00002 0.00095 -0.00011 -0.00024 0.00072 -0.00020 -0.00004 -0.00044 -0.00025 -0.00011 -0.00015 -0.00011 -0.00028 0.00034 -0.00015 0.00010 0.00002 -0.00012 -0.00011 0.00002 -0.00001 0.00049 -0.00018 0.00019 -0.00005 0.00004 -0.00058 -0.00042 0.00023 0.00046 -0.00004 -0.00020 0.00000 0.00003 0.00045 0.00011 -0.00016 -0.00039 -0.00007 -0.00077 -0.00052 -0.00014 0.00059 0.00089 -0.00002 -0.00058 -0.00034 -0.00038 0.00039 0.00070 0.00027 -0.00069 0.00068 0.00000 0.00006 0.00001 -0.00006 -0.00012 -0.00015 0.00027 0.00018 0.00027 -0.00045 -0.00006 -0.00004 0.00010 0.00016 -0.00032 -0.00046 0.00054 0.00061 0.00078 0.00040 0.00075 0.00092 0.00054 0.00007 0.00023 -0.00015 -0.00141 -0.00157 -0.00180 -0.00147 -0.00164 -0.00187 -0.00078 -0.00094 -0.00117 0.00147 0.00162 0.00199 0.00145 0.00160 0.00197 0.00132 0.00147 0.00184 0.00017 0.00030 0.00039 0.00066 0.00080 0.00088 0.00029 0.00042 0.00051 -0.00152 -0.00240 -0.00229 -0.00317 -0.00149 -0.00236 0.00124 0.00172 0.00073 0.00120 0.00162 0.00209 -0.00012 -0.00063 0.00072 0.00022 0.00047 0.00052 -0.00038 -0.00033 -0.00033 -0.00030 -0.00038 -0.00035 0.00078 -0.00026 0.00075 -0.00030 2.59182 2.57927 2.92382 2.92366 2.09950 2.09510 2.94156 2.09454 2.09419 2.93815 2.09396 2.09374 2.87338 2.09826 2.09169 2.87130 2.08504 2.09904 2.70224 2.67543 2.67030 2.07276 2.66616 2.06867 2.07199 2.07039 2.01874 1.89473 1.89606 1.89488 1.89866 1.85393 2.00000 1.88744 1.91888 1.88633 1.90529 1.86050 2.00094 1.92068 1.88724 1.90551 1.88564 1.85812 1.99820 1.88873 1.90018 1.92000 1.89373 1.85788 1.99522 1.91692 1.89248 1.85999 1.92056 1.87516 2.12550 2.10586 2.05177 2.01799 2.13624 2.12893 2.10009 2.08459 2.09851 2.06045 2.11885 2.10389 2.14743 2.02207 2.11368 3.13304 -0.00061 0.00167 -3.14112 -1.10045 3.07781 1.05287 1.03369 -1.07124 -3.09618 3.04259 0.93766 -1.08728 1.10264 -1.05308 -3.07604 -1.03141 3.09605 1.07309 -3.04178 1.08568 -0.93727 1.36640 -0.78162 -2.79417 -2.81124 1.32392 -0.68863 -0.79419 -2.94221 1.32842 -1.36871 2.82510 0.78083 0.79511 -1.29427 2.94464 2.80909 0.71971 -1.32457 -1.09549 2.03494 1.03558 -2.11717 3.06155 -0.09120 -2.03266 1.10103 0.08834 -3.06115 2.11624 -1.03326 3.12908 -0.00407 -0.00169 -3.13484 -3.12790 0.01401 0.00300 -3.13828 -0.00205 3.14117 3.13922 -0.00074 -0.00035 -3.14068 3.13963 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000038 0.007274 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.506529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 8 11 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 8 9 10 22 11 23 24 1.3716 1.3649 1.5472 1.5472 1.111 1.1087 1.5561 1.1084 1.1083 1.5544 1.1082 1.108 1.5208 1.1105 1.1069 1.5195 1.1034 1.1109 1.4298 1.4159 1.413 1.0969 1.4109 1.0947 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 8 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 8 1 1 6 7 7 10 9 9 11 1 1 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 9 9 6 7 7 10 22 22 11 23 23 10 24 24 118.6252 115.637 108.5702 108.6252 108.5711 108.7829 106.2558 114.6158 108.1293 109.9172 108.0814 109.1765 106.5987 114.6437 110.0207 108.1246 109.1867 108.0611 106.4663 114.5324 108.2456 108.8804 109.9738 108.452 106.4496 114.3512 109.8508 108.4523 106.5473 109.9999 107.4233 121.8218 120.6184 117.5573 115.6188 122.3972 121.9822 120.3332 119.4466 120.2202 118.0448 121.3857 120.5695 123.042 115.8586 121.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 8 8 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 4 4 20 20 21 21 5 5 9 9 5 5 8 8 7 7 22 22 9 9 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 8 8 11 11 3 3 3 3 3 3 3 3 3 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 7 10 24 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 10 22 10 22 11 23 11 23 1 24 1 179.5009 -0.0168 0.122 -180.0037 -63.0861 176.3008 60.3024 59.1828 -61.4304 -177.4287 174.3239 53.7107 -62.2876 63.2572 -60.2472 -176.1409 -59.0112 177.4845 61.5907 -174.2364 62.2593 -53.6345 78.205 -44.8763 -160.2082 -161.1555 75.7632 -39.5686 -45.5796 -168.6608 76.0073 -78.4307 161.8491 44.7158 45.5185 -74.2016 168.6651 160.9323 41.2122 -75.9211 -62.6799 116.7311 59.4655 -121.1235 175.4989 -5.0901 -116.5343 62.9856 5.02 -175.4601 121.1591 -59.321 179.2901 -0.1972 -0.1382 -179.6255 -179.2422 0.7731 0.1933 -179.7914 -0.0985 179.9931 179.886 -0.0224 -0.0647 -179.9327 179.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503792 0.000000 4.431421 1.528208 0.000000 3.498030 1.528199 2.576014 0.000000 3.804551 2.563488 1.528682 3.172822 0.000000 2.425018 2.559442 3.169839 1.527614 2.997700 0.000000 2.420151 3.262953 2.530179 3.158411 1.504460 2.535306 0.000000 1.358951 3.268439 3.167230 2.530708 2.545960 1.505665 1.397633 0.000000 2.780767 4.561789 3.584989 4.446286 2.515876 3.794630 1.400485 2.391413 0.000000 2.409603 5.533918 4.755412 5.074949 3.796774 4.254934 2.422392 2.750865 1.389021 0.000000 1.350168 5.455809 5.046390 4.638394 4.246777 3.670073 2.742327 2.317832 2.369963 1.380282 0.000000 4.978629 1.097234 2.159100 2.159442 2.799349 2.793616 3.688863 3.694753 5.041659 6.067280 5.985866 0.000000 5.383521 1.097170 2.140353 2.140443 3.483702 3.480499 4.226168 4.230869 5.444626 6.402096 6.323685 1.755381 0.000000 5.495782 2.130185 1.097440 3.485978 2.138985 4.158873 3.432534 4.213875 4.347211 5.617061 6.046970 2.461493 2.393260 0.000000 4.379970 2.164438 1.097177 2.830990 2.174132 3.557266 2.693079 3.312177 3.480035 4.520805 4.847537 3.068423 2.480799 1.759246 0.000000 3.400507 2.165191 2.830495 1.097115 3.556290 2.174040 3.301624 2.688798 4.379770 4.860826 4.405813 3.069244 2.483059 3.785748 2.643378 0.000000 4.242106 2.130333 3.486026 1.097430 4.163173 2.138482 4.204930 3.431661 5.505716 6.060980 5.481671 2.462797 2.392992 4.249916 3.785241 1.759757 0.000000 4.143953 2.726431 2.178788 3.366311 1.096887 2.974001 2.138786 2.859697 3.217575 4.413499 4.730900 2.519942 3.721668 2.585680 3.083187 4.031255 4.190089 0.000000 4.553194 3.459293 2.138407 4.218872 1.097665 4.073016 2.133465 3.427863 2.570862 3.958113 4.719573 3.668727 4.238592 2.321534 2.585607 4.499319 5.216697 1.749629 0.000000 2.445881 3.458092 4.217166 2.139857 4.071728 1.097812 3.413867 2.124271 4.514082 4.681821 3.794928 3.665624 4.239051 5.214063 4.501446 2.588193 2.324645 4.017135 5.130334 0.000000 3.140462 2.720047 3.357959 2.179383 2.969533 1.096476 2.845298 2.141434 4.145980 4.753552 4.300122 2.511666 3.716470 4.179417 4.026858 3.083282 2.589961 2.544848 4.013491 1.752849 0.000000 3.867840 5.037250 3.811661 5.200012 2.728577 4.693091 2.165435 3.388399 1.087191 2.138535 3.355773 5.481794 5.855266 4.339978 3.694549 5.144069 6.283244 3.465431 2.319531 5.503547 4.936847 0.000000 3.384577 6.538012 5.646015 6.128636 4.672760 5.337824 3.410598 3.834401 2.158254 1.083786 2.151956 7.086438 7.373255 6.430487 5.334833 5.852581 7.122340 5.312989 4.642027 5.733011 5.819381 2.474806 0.000000 2.060981 6.421065 6.088898 5.469306 5.330571 4.485992 3.826166 3.277621 3.367561 2.149412 1.084816 6.963119 7.252728 7.104224 5.833576 5.161785 6.217433 5.789143 5.791190 4.390477 5.144046 4.270876 2.499301 0.000000 2.1489185 0.9264306 0.7004771 -9.90263 -9.89646 -9.88952 -9.88470 -9.88457 -9.88265 -0.86553 -0.75706 -0.73307 -0.69511 -0.68479 -0.61114 -0.58504 -0.55882 -0.51823 -0.50741 -0.45780 -0.44931 -0.40711 -0.40402 -0.39589 -0.37800 -0.37359 -0.35657 -0.35226 -0.33763 -0.32398 -0.31933 -0.28932 -0.28504 -0.27791 -0.26793 -0.24838 -0.22053 -0.19180 -0.04904 -0.03447 0.09088 0.09273 0.09884 0.11225 0.11968 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15976 0.83028 0.89038 0.74186 0.92980 1.17079 0.83129 -0.09975 0.29730 0.25997 1.17427 0.81424 0.72688 0.60227 0.89086 0.86295 0.91900 0.16384 0.04857 0.19256 1.17426 0.81423 0.72689 0.60666 0.88581 0.89521 0.89420 0.10150 0.12746 0.16908 1.17426 0.81424 0.72664 0.60978 0.88620 0.89338 0.89652 0.10403 0.12765 0.16799 1.17421 0.81415 0.72277 0.67273 0.88343 0.91369 0.90493 0.11123 0.19652 0.17477 1.17421 0.81414 0.72488 0.64336 0.88347 0.92487 0.89615 0.08027 0.21356 0.14357 1.17434 0.81387 0.75807 0.35268 0.91564 0.92300 0.77507 -0.11956 -0.17474 0.17570 1.17439 0.81383 0.76479 0.39164 0.88809 0.91950 0.76430 -0.01598 0.11432 0.21479 1.17438 0.81400 0.75750 0.52148 0.92307 0.94802 0.75719 0.03718 0.22281 0.23100 1.17434 0.81411 0.75541 0.48425 0.93524 0.93382 0.77904 0.10270 -0.04027 0.23404 1.17437 0.81412 0.76844 0.48261 0.90650 0.93682 0.76943 0.15774 0.16639 0.21885 0.51897 0.28727 0.52016 0.27071 0.52003 0.27387 0.51716 0.26608 0.51728 0.26550 0.51972 0.27304 0.51540 0.26857 0.51909 0.27095 0.51400 0.24321 0.51592 0.27979 0.52123 0.23167 0.51896 0.24676 0.52295 0.23336 -1.0141 -2.3331 -0.0172 2.5440 -60.8396 -66.7492 -66.9585 -3.8082 1.9247 -0.0453 4.0095 -1.9001 -2.1094 -3.8082 1.9247 -0.0453 39.6725 -12.8747 -2.3245 2.3794 -2.9132 6.0307 0.7505 2.2344 -0.7214 -0.1007 -1418.8193 -645.7340 -164.2981 0.7953 20.1591 -22.7010 -0.8190 -1.8065 0.1325 -349.0770 -285.3027 -142.8462 0.0977 4.4054 3.0865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576638 0.000000 4.506005 1.547216 0.000000 3.561094 1.547159 2.618972 0.000000 3.847571 2.611713 1.556104 3.219867 0.000000 2.447931 2.610656 3.221022 1.554422 3.036468 0.000000 2.454971 3.334248 2.588305 3.229429 1.520761 2.579651 0.000000 1.371570 3.331634 3.229881 2.583201 2.578755 1.519506 1.429782 0.000000 2.821350 4.645182 3.657983 4.530583 2.551601 3.849968 1.415858 2.433520 0.000000 2.440001 5.627039 4.844754 5.164125 3.850372 4.309060 2.453973 2.791351 1.413009 0.000000 1.364866 5.549901 5.144429 4.721356 4.312136 3.713612 2.791519 2.353241 2.421156 1.410930 0.000000 5.046704 1.111035 2.173286 2.173249 2.842961 2.841001 3.753136 3.750683 5.121369 6.158272 6.077055 0.000000 5.472064 1.108670 2.172260 2.174267 3.544414 3.544423 4.311757 4.309370 5.542149 6.509779 6.432425 1.775713 0.000000 5.578139 2.165595 1.108440 3.542495 2.172734 4.223942 3.491756 4.284372 4.420037 5.709429 6.151574 2.490389 2.439022 0.000000 4.449369 2.188749 1.108328 2.884627 2.186983 3.607322 2.737369 3.369617 3.535621 4.594693 4.935207 3.095127 2.522822 1.777335 0.000000 3.449877 2.189919 2.885740 1.108182 3.605710 2.185530 3.368382 2.731159 4.459090 4.940199 4.475010 3.095902 2.526447 3.856933 2.709482 0.000000 4.305610 2.165147 3.541985 1.107982 4.223551 2.170661 4.283809 3.486453 5.597392 6.154184 5.563713 2.491151 2.440692 4.322054 3.854321 1.775320 0.000000 4.186392 2.735312 2.176394 3.372168 1.110482 2.987949 2.167862 2.884521 3.280137 4.490791 4.807534 2.518304 3.741967 2.593961 3.084843 4.046903 4.205709 0.000000 4.599859 3.520694 2.182099 4.281399 1.106937 4.119038 2.145609 3.465920 2.599645 4.010048 4.787925 3.721060 4.315801 2.367666 2.617933 4.570337 5.291774 1.776133 0.000000 2.435462 3.529167 4.279952 2.190570 4.108834 1.103414 3.443921 2.116945 4.548244 4.705538 3.799697 3.734773 4.328763 5.292732 4.564033 2.615410 2.388869 4.032580 5.171618 0.000000 3.188706 2.736857 3.374744 2.177956 2.989436 1.110913 2.885648 2.167420 4.206946 4.825828 4.370138 2.518762 3.744318 4.206823 4.049788 3.085898 2.596256 2.535391 4.037606 1.784861 0.000000 3.918198 5.110167 3.870678 5.279117 2.752478 4.748146 2.175928 3.433195 1.096851 2.181706 3.423181 5.550454 5.942054 4.396141 3.736745 5.223603 6.371452 3.523072 2.334427 5.541958 4.990956 0.000000 3.421812 6.643741 5.749557 6.229034 4.741602 5.402405 3.454156 3.885603 2.192329 1.094750 2.181818 7.191177 7.493399 6.537524 5.421445 5.942953 7.226197 5.409864 4.710816 5.764178 5.904051 2.535258 0.000000 2.090560 6.524321 6.197994 5.560808 5.407494 4.538362 3.887164 3.324081 3.428770 2.188842 1.096442 7.063988 7.370437 7.220358 5.933439 5.238264 6.306282 5.877179 5.871401 4.402483 5.226668 4.351125 2.534040 0.000000 2.0903444 0.8963323 0.6778099 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4145 LenP2D= 14897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.02D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.785761785875 -442.853897488604 -0.068135702729 -442.991738258898 -0.137840770294 -442.991600637183 0.000137621716 -442.997481379957 -0.005880742774 -442.997782067856 -0.000300687899 -442.997804702841 -0.000022634985 -442.997808400477 -0.000003697636 -442.997886238264 -0.000077837787 -442.997886222945 0.000000015319 -442.997886461492 -0.000000238547 -442.997886540498 -0.000000079006 -442.997886553493 -0.000000012995 -442.997886554004 -0.000000000511 -442.997886554017 -0.000000000013 -442.997886554031 -0.000000000014 -442.997886554 16 4.413408776235e+02 -2.234336215663e+03 7.472276692836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98978114e-01 -9.17909036e-01 -6.75296747e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000614758 0.008852924 -0.000183614 -0.002812244 0.000100633 0.008549047 -0.010268304 -0.001344155 -0.003773204 -0.009981241 0.000331765 -0.004217199 0.006244229 -0.004355746 0.001891737 0.006676093 0.008594597 0.002119170 -0.000505153 -0.017969530 -0.003256490 -0.005875378 0.019089413 -0.004293925 -0.002616879 -0.013667560 0.000074920 0.010502911 -0.012756656 0.002888470 0.010318070 0.021324138 0.002948595 -0.002194159 0.000079765 -0.007509335 -0.007049103 -0.000142741 0.004119452 -0.004397283 -0.006334106 0.000631300 0.004048139 -0.000516896 0.005231375 0.003972613 0.000661294 0.005177300 -0.003865157 0.006214370 0.000746438 -0.006205744 0.002759279 -0.005923002 0.003785219 -0.005482821 -0.000773436 0.005627277 0.002653319 -0.000508632 -0.006340872 -0.003466984 -0.006337616 -0.002384414 -0.006628153 -0.000859965 0.006710345 -0.002435349 0.001525963 0.007225792 0.004439200 0.001732653 0.021324138 0.006608425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.004600052250 -443.004615385446 -0.000015333197 -443.004614256808 0.000001128639 -443.004615656636 -0.000001399828 -443.004615696347 -0.000000039711 -443.004615697735 -0.000000001388 -443.004615698054 -0.000000000319 -443.004615698081 -0.000000000027 -443.004615698088 -0.000000000007 -443.004615698 9 4.406500771456e+02 -2.216263550721e+03 7.386143610956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -13.987910 -9.935272 -9.927340 -9.916536 -9.915029 -9.909671 -9.902606 -9.895900 -9.891993 -9.891226 -9.889286 -0.855897 -0.748501 -0.725780 -0.689159 -0.678561 -0.607416 -0.582972 -0.552905 -0.517285 -0.504673 -0.452378 -0.443461 -0.404660 -0.400098 -0.392356 -0.375610 -0.368968 -0.356379 -0.351717 -0.333402 -0.320449 -0.316594 -0.292962 -0.283061 -0.280453 -0.271990 -0.246744 -0.217761 -0.192655 -0.051980 -0.041790 0.081668 0.089882 0.096942 0.109165 0.116540 0.119635 0.127422 0.133005 0.135505 0.144383 0.157084 0.161092 0.174725 0.177748 0.183280 0.201438 0.203627 0.206527 0.220677 0.233507 0.240003 0.261383 0.267685 0.278553 0.281175 0.295437 0.297218 0.314747 0.320607 0.336428 0.348500 0.355547 0.360197 0.364840 0.371303 0.374038 0.385163 0.392762 0.415085 0.417419 0.421074 0.433803 0.443741 0.465707 0.475348 0.503724 0.521659 0.540993 0.563141 0.576210 0.589184 0.599251 0.637450 0.654282 0.661037 0.683649 0.729589 0.746190 0.801027 0.851830 0.888395 0.912771 0.942664 0.952074 0.972258 0.980974 1.006271 1.018503 1.078571 1.089387 1.105041 1.119286 1.131459 1.136437 1.161984 1.212574 1.243387 1.286297 1.297922 1.379426 1.403196 1.447178 1.504993 22.344054 22.489739 22.530181 22.584132 22.608935 22.660279 22.667683 22.684371 22.694679 22.751913 31.548478 22.046009 15.955038 15.955545 15.954552 15.954788 15.955173 15.956970 15.958525 15.958679 15.958463 15.956325 1.807428 1.466014 1.545401 1.561680 1.490970 1.493260 1.507364 1.497474 1.528785 1.238679 1.031868 1.241853 1.204779 1.104356 1.110453 1.157983 1.093919 1.166879 1.256731 1.180533 1.277568 1.229466 1.365306 1.225624 1.163501 1.324920 1.312112 1.253378 1.876687 1.608563 1.472404 1.706268 1.100861 0.994907 1.227195 1.156208 1.000669 1.179357 1.212764 1.034411 1.168809 1.227106 1.315418 1.255871 1.401464 1.242349 1.274393 1.309971 1.393341 1.373035 1.177761 1.048690 1.231939 1.257484 1.483467 1.146163 1.296210 1.353818 1.358655 1.519131 1.923865 1.563775 2.109340 1.551731 1.460507 1.789061 1.938156 1.877584 1.978070 2.151810 2.465733 1.784629 1.918163 2.429999 2.206648 1.801303 2.381357 1.618981 2.101898 2.599916 1.795857 2.904606 2.201801 1.982214 2.158282 2.563080 1.940035 2.067717 2.009810 2.403883 3.005553 2.799534 2.884737 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15979 0.83028 0.89001 0.75280 0.92219 1.16655 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0.51628 0.24350 0.51410 0.25902 0.51689 0.24564 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.032020 -0.384184 -0.383041 -0.389098 -0.551098 -0.484506 0.387316 -0.016527 -0.365710 -0.173244 -0.372833 0.185388 0.205022 0.201824 0.209527 0.211225 0.203968 0.205676 0.203942 0.238732 0.195070 0.240219 0.226876 0.237476 0.00000 -4.09080596e-01 -9.02997562e-01 5.56718964e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0398 -2.2952 0.0142 2.5198 -60.4831 -66.6909 -67.5943 -3.6740 2.0348 -0.0009 4.4397 -1.7681 -2.6715 -3.6740 2.0348 -0.0009 38.9596 -13.1095 -2.1200 2.1139 -2.5007 6.8211 0.1125 2.3711 -0.6184 -0.0291 -1459.5703 -662.7714 -168.1721 2.5415 22.1283 -23.1055 -0.4378 -1.1340 0.0950 -359.7943 -295.7830 -147.2258 0.3918 4.5907 3.1083 0 -443.0046157 7.237E-9 8.597E-5 3.3007904,-1.3145751,-1.9862153,-2.7315245,1.5128084,-0.000705 C01 [X(C10H13N1)] -0.4090806 -0.9029976 0.0055672 @ 0.000010888 -0.000002094 0.000017332 0.000064951 0.000007510 -0.000058946 -0.000132260 -0.000001660 0.000246910 -0.000078274 -0.000040038 0.000211756 0.000247545 0.000045343 -0.000272059 0.000171163 -0.000007118 -0.000291709 -0.000047371 -0.000193045 0.000015746 -0.000076901 0.000110969 0.000086694 -0.000041580 -0.000033222 0.000012891 0.000020274 0.000043924 0.000016828 0.000073588 -0.000040240 -0.000041968 -0.000029001 -0.000004329 0.000066088 -0.000040048 0.000005765 -0.000019555 0.000021440 0.000004603 0.000022519 -0.000014076 -0.000018775 -0.000091950 -0.000021111 0.000029019 -0.000078536 0.000017547 0.000006948 -0.000006206 -0.000008433 -0.000042630 0.000098831 -0.000065637 0.000010234 -0.000034098 -0.000048752 -0.000000452 -0.000005056 -0.000000284 0.000054589 0.000101265 -0.000003736 -0.000005753 -0.000010089 -0.000020495 0.000042346 0.000002015 0.000000560 0.000028105 0.000011296 134.1137 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000081616 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8418.inp" -scrdir="/scratch/" chk=000081616-Freq.chk nprocshared=8 mem=31GB #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 000081616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000299 0.000085 0.012942 0.004106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.9944889378 136 316 136 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 24 24 24 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 0 134.1137 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576638 0.000000 4.506004 1.547216 0.000000 3.561093 1.547160 2.618971 0.000000 3.847571 2.611713 1.556104 3.219867 0.000000 2.447930 2.610656 3.221022 1.554422 3.036469 0.000000 2.454970 3.334247 2.588305 3.229429 1.520761 2.579650 0.000000 1.371570 3.331634 3.229881 2.583201 2.578756 1.519507 1.429782 0.000000 2.821350 4.645181 3.657983 4.530582 2.551601 3.849968 1.415858 2.433520 0.000000 2.440001 5.627039 4.844754 5.164125 3.850373 4.309060 2.453974 2.791351 1.413009 0.000000 1.364867 5.549901 5.144429 4.721356 4.312137 3.713612 2.791519 2.353241 2.421157 1.410930 0.000000 5.046703 1.111035 2.173286 2.173249 2.842961 2.841001 3.753136 3.750684 5.121369 6.158272 6.077055 0.000000 5.472063 1.108670 2.172260 2.174268 3.544415 3.544423 4.311757 4.309370 5.542149 6.509779 6.432426 1.775714 0.000000 5.578139 2.165594 1.108440 3.542496 2.172734 4.223943 3.491756 4.284373 4.420037 5.709429 6.151575 2.490389 2.439022 0.000000 4.449368 2.188749 1.108329 2.884627 2.186983 3.607322 2.737370 3.369617 3.535621 4.594693 4.935208 3.095127 2.522821 1.777335 0.000000 3.449877 2.189919 2.885740 1.108182 3.605711 2.185531 3.368383 2.731160 4.459090 4.940200 4.475011 3.095902 2.526447 3.856933 2.709482 0.000000 4.305610 2.165148 3.541985 1.107982 4.223551 2.170660 4.283808 3.486453 5.597392 6.154184 5.563713 2.491151 2.440693 4.322054 3.854321 1.775320 0.000000 4.186391 2.735312 2.176394 3.372167 1.110482 2.987948 2.167862 2.884521 3.280137 4.490791 4.807535 2.518304 3.741967 2.593961 3.084844 4.046903 4.205708 0.000000 4.599859 3.520693 2.182099 4.281400 1.106937 4.119039 2.145610 3.465921 2.599645 4.010049 4.787926 3.721060 4.315801 2.367667 2.617934 4.570338 5.291774 1.776133 0.000000 2.435461 3.529168 4.279951 2.190570 4.108834 1.103414 3.443920 2.116945 4.548243 4.705537 3.799697 3.734774 4.328764 5.292732 4.564033 2.615411 2.388869 4.032580 5.171618 0.000000 3.188706 2.736856 3.374743 2.177955 2.989436 1.110913 2.885647 2.167420 4.206946 4.825828 4.370138 2.518762 3.744317 4.206822 4.049787 3.085898 2.596255 2.535391 4.037606 1.784862 0.000000 3.918198 5.110167 3.870678 5.279117 2.752479 4.748147 2.175929 3.433195 1.096851 2.181706 3.423181 5.550455 5.942054 4.396142 3.736746 5.223604 6.371452 3.523073 2.334428 5.541958 4.990956 0.000000 3.421812 6.643741 5.749557 6.229034 4.741603 5.402405 3.454157 3.885603 2.192329 1.094750 2.181818 7.191178 7.493399 6.537525 5.421446 5.942954 7.226197 5.409864 4.710817 5.764178 5.904051 2.535258 0.000000 2.090561 6.524321 6.197994 5.560808 5.407494 4.538362 3.887164 3.324080 3.428770 2.188842 1.096441 7.063988 7.370437 7.220358 5.933439 5.238265 6.306282 5.877179 5.871401 4.402482 5.226668 4.351125 2.534039 0.000000 C10H13N 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 0 134.1137 AuxInfo=1/0/N:2,3,4,10,5,9,6,11,7,8,1/CRV:4.3,6.3,8.3,9.3,10.3,11.2/rA:24N2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s7;s9;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0903444 0.8963323 0.6778099 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= 4278 NPrTT= 21591 LenC2= 4145 LenP2D= 14897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.02D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.811940255940 -442.872935931872 -0.060995675932 -442.998898745947 -0.125962814075 -442.998618787955 0.000279957991 -443.004214082629 -0.005595294674 -443.004548609346 -0.000334526717 -443.004577171655 -0.000028562309 -443.004580659695 -0.000003488040 -443.004616479616 -0.000035819921 -443.004616285140 0.000000194476 -443.004616715118 -0.000000429977 -443.004616777315 -0.000000062197 -443.004616787606 -0.000000010291 -443.004616788207 -0.000000000601 -443.004616788245 -0.000000000038 -443.004616788257 -0.000000000012 -443.004616788 16 4.406500700888e+02 -2.216263522182e+03 7.386143463675e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.12D-15 1.33D-09 XBig12= 2.08D+02 9.31D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 6.16D+01 1.88D+00. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 1.51D-01 4.93D-02. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 2.73D-05 5.16D-04. 36 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 4.25D-09 7.94D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 8.23D-13 7.34D-08. 1 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 5.49D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.330 0.727 111.495 -8.503 0.065 70.886 233.910 0.358 215.364 -27.415 -0.004 120.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT605.100S 2017-06-13T07:23:39.000+02:00 -13.98791 -9.93527 -9.92734 -9.91654 -9.91503 -9.90967 -9.90261 -9.89590 -9.89199 -9.89123 -9.88929 -0.85590 -0.74850 -0.72578 -0.68916 -0.67856 -0.60742 -0.58297 -0.55291 -0.51729 -0.50467 -0.45238 -0.44346 -0.40466 -0.40010 -0.39236 -0.37561 -0.36897 -0.35638 -0.35172 -0.33340 -0.32045 -0.31659 -0.29296 -0.28306 -0.28045 -0.27199 -0.24674 -0.21776 -0.19266 -0.05198 -0.04179 0.08167 0.08988 0.09694 0.10916 0.11654 0.11964 0.12742 0.13300 0.13550 0.14438 0.15708 0.16109 0.17472 0.17775 0.18328 0.20144 0.20363 0.20653 0.22068 0.23351 0.24000 0.26138 0.26769 0.27855 0.28117 0.29544 0.29722 0.31475 0.32061 0.33643 0.34850 0.35555 0.36019 0.36484 0.37130 0.37404 0.38516 0.39276 0.41509 0.41742 0.42107 0.43380 0.44374 0.46571 0.47535 0.50372 0.52166 0.54099 0.56314 0.57621 0.58918 0.59925 0.63745 0.65428 0.66104 0.68365 0.72959 0.74619 0.80103 0.85183 0.88840 0.91277 0.94266 0.95207 0.97226 0.98097 1.00627 1.01850 1.07857 1.08939 1.10504 1.11929 1.13146 1.13644 1.16198 1.21257 1.24339 1.28630 1.29792 1.37943 1.40320 1.44718 1.50499 22.34405 22.48974 22.53018 22.58413 22.60893 22.66028 22.66768 22.68437 22.69468 22.75191 31.54848 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.032016 -0.384188 -0.383034 -0.389101 -0.551084 -0.484514 0.387322 -0.016541 -0.365710 -0.173244 -0.372835 0.185390 0.205022 0.201822 0.209524 0.211226 0.203970 0.205670 0.203939 0.238736 0.195074 0.240220 0.226877 0.237476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.032016 0.006224 0.028312 0.026094 -0.141475 -0.050704 0.387322 -0.016541 -0.125490 0.053633 -0.135359 0.00000 -4.03064165e-01 9.05677905e-01 -6.50616577e-03 1.38330264e+02 7.26739149e-01 1.11495477e+02 -8.50299058e+00 6.45377781e-02 7.08856420e+01 -15.1786 -13.5374 -8.6862 -0.0005 0.0004 0.0006 94.4598 110.9586 206.8485 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 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 94.4478 110.9404 206.8326 241.3251 308.0752 323.7716 350.6409 411.1937 440.0098 494.4340 512.9935 576.2811 590.1610 687.7777 773.3624 793.7421 797.9506 803.4402 834.1830 866.3672 907.9179 933.4878 952.2004 961.2784 978.5393 1019.9836 1054.8209 1072.8790 1076.0417 1116.8163 1135.8011 1163.7321 1200.6342 1213.7731 1239.9583 1251.1229 1255.6063 1280.2116 1318.5467 1324.8069 1329.9186 1343.4332 1356.4410 1358.5154 1427.6683 1436.1109 1456.1484 1461.9373 1462.9573 1469.8719 1472.6702 1559.2826 1580.7477 2954.4918 2959.2882 2961.5963 2971.7149 2975.2164 3014.7625 3027.3816 3029.5498 3037.8754 3067.4953 3119.5571 3126.9273 3161.0159 3.1746 3.2875 2.2945 2.2409 4.2749 2.5746 2.6351 2.1683 2.2547 3.5529 2.1891 4.3440 3.0885 4.4725 2.3036 2.7152 2.3946 1.7072 1.4011 2.4542 1.9853 1.5441 2.2059 2.1063 1.3819 2.3369 2.0684 1.8589 1.9946 2.0609 1.3254 1.2789 1.4397 1.4874 1.7959 1.4413 1.4192 1.2843 3.1204 1.6081 1.4570 1.3969 1.4403 1.4506 1.9287 2.7206 1.1427 1.0905 1.0907 1.1043 1.1017 5.9947 6.2164 1.0617 1.0637 1.0664 1.0628 1.0618 1.0963 1.0969 1.1021 1.1025 1.0935 1.0875 1.0914 1.0996 0.0167 0.0238 0.0578 0.0769 0.2391 0.1590 0.1909 0.2160 0.2572 0.5117 0.3394 0.8500 0.6338 1.2465 0.8118 1.0079 0.8983 0.6493 0.5744 1.0853 0.9642 0.7927 1.1784 1.1468 0.7796 1.4324 1.3559 1.2607 1.3607 1.5145 1.0074 1.0205 1.2228 1.2910 1.6268 1.3293 1.3183 1.2402 3.1964 1.6629 1.5183 1.4854 1.5614 1.5774 2.3162 3.3059 1.4275 1.3732 1.3753 1.4057 1.4078 8.5875 9.1519 5.4603 5.4883 5.5109 5.5300 5.5376 5.8708 5.9232 5.9597 5.9948 6.0622 6.2354 6.2875 6.4736 0.7768 1.1708 0.4118 2.2522 0.6248 1.0651 2.8681 2.4000 0.2596 0.7845 1.9838 1.5896 1.1366 1.0901 22.4681 2.4118 2.1159 33.1235 5.8808 0.3032 4.3925 1.0495 12.0112 4.6794 0.3050 1.6461 1.8090 2.7761 9.4684 0.0498 1.6672 0.2710 2.4900 1.6550 1.2399 1.9928 2.0873 1.4394 2.0239 5.2728 0.5483 0.6634 0.7754 0.6202 2.6971 51.9796 16.0478 9.9236 3.6614 10.3903 21.2513 13.8220 5.7498 33.4814 40.0182 11.1182 31.4345 34.7878 73.5293 59.9731 3.1004 98.1944 17.4329 4.1910 27.8521 34.6336 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.00 -0.01 -0.08 0.00 0.19 -0.10 -0.02 0.02 -0.11 0.01 0.02 0.02 0.04 -0.14 0.02 -0.04 -0.14 0.01 0.00 -0.13 0.01 0.00 -0.13 0.04 0.00 0.00 0.08 0.00 0.14 0.08 0.00 0.13 0.12 0.00 0.28 -0.22 0.00 0.36 -0.08 0.00 0.07 -0.24 -0.08 -0.04 -0.25 0.07 -0.04 -0.09 0.00 0.07 0.12 0.14 -0.07 0.04 0.03 -0.26 0.05 -0.03 -0.25 0.12 -0.14 -0.07 0.05 0.00 0.01 0.11 0.00 0.27 0.10 0.00 0.24 0.06 -0.02 0.19 0.00 0.01 0.00 -0.08 0.07 0.14 0.07 0.08 -0.14 0.01 -0.03 0.06 -0.01 -0.03 -0.07 -0.02 -0.03 -0.05 0.02 -0.03 0.05 -0.06 -0.02 -0.20 -0.03 -0.01 -0.13 0.04 -0.01 0.14 0.00 -0.13 0.01 -0.01 0.05 0.01 -0.10 0.03 0.32 -0.17 0.24 0.11 0.15 0.26 -0.11 0.10 0.03 -0.33 0.08 -0.09 0.07 0.02 -0.03 0.11 -0.02 -0.04 -0.13 -0.07 -0.11 -0.08 -0.10 -0.02 -0.34 -0.07 -0.01 -0.24 0.08 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