Gaussian 09 GINC-KIMIK2032 CBGUSER 000140748 EM64L-G09RevD.01 13-Jul-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 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,4,5,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s6;s7s9;s8s10;s1;s2;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24904.inp" -scrdir="/scratch/" chk=000140748.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 000140748 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 5 13 21 6 14 22 4 5 6 7 8 9 10 11 15 12 16 11 17 12 18 19 20 23 24 25 26 27 28 1.4168 1.4267 1.0121 1.4168 1.4268 1.0138 1.4151 1.4043 1.4045 1.4043 1.4045 1.3952 1.3953 1.3952 1.088 1.3952 1.0881 1.3918 1.0859 1.3918 1.0871 1.0862 1.0861 1.0947 1.0953 1.0951 1.0943 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 13 6 6 14 4 4 5 3 3 7 1 1 3 2 2 3 4 4 11 4 4 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 23 23 24 2 2 2 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 21 21 14 22 22 5 6 6 7 8 8 3 9 9 3 10 10 11 15 15 12 16 16 11 17 17 12 18 18 9 19 19 10 20 20 23 24 25 24 25 25 26 27 28 27 28 28 122.6804 117.7141 119.0466 122.6801 116.7686 118.8819 119.2763 119.2667 121.457 119.2782 119.2823 121.4395 123.5704 115.7476 120.682 123.569 115.7438 120.6871 120.6839 120.5391 118.777 120.6846 120.5357 118.7797 120.0423 122.6222 117.3293 120.043 121.3503 118.6034 120.0374 119.9082 120.0542 120.0363 119.9341 120.0294 111.803 111.8717 109.3731 109.514 106.8967 107.1528 111.748 111.1658 109.8345 108.793 107.4412 107.704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 21 5 5 5 21 21 21 14 14 22 22 6 6 6 22 22 22 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 1 1 3 3 2 2 3 3 4 4 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 13 13 13 13 13 13 6 6 6 6 14 14 14 14 14 14 4 4 4 4 5 5 5 5 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 12 12 12 12 3 9 3 9 23 24 25 23 24 25 3 10 3 10 26 27 28 26 27 28 7 8 7 8 1 9 1 9 2 10 2 10 11 15 11 15 12 16 12 16 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 7 19 7 19 8 20 8 20 149.9313 -30.0762 -38.7335 141.2589 75.2145 -48.0332 -166.5894 -96.0103 140.742 22.1858 119.9209 -60.096 -45.169 134.8141 67.5017 -54.2597 -173.3588 -127.7085 110.5301 -8.5691 0.002 179.9859 -179.9915 -0.0076 -179.9968 0.0111 -0.0034 -179.9955 179.9728 -0.0094 -0.0205 179.9972 -0.0228 -179.9501 179.9937 0.0664 0.0131 -179.9548 179.9966 0.0287 -179.9963 -0.9264 -0.0036 179.0663 -179.9623 -0.6272 0.0213 179.3564 0.0305 -179.7878 179.9591 0.1408 -0.0014 -179.8509 179.967 0.1176 -0.0171 179.8009 -179.1354 0.6826 -0.0158 179.8335 -179.369 0.4803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 6012 LenP2D= 20720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.88D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00340 0.00896 0.01220 0.01647 0.01854 0.01929 0.01992 0.02011 0.02023 0.02072 0.02090 0.02095 0.02131 0.02148 0.02165 0.02172 0.02177 0.02202 0.02211 0.06676 0.07299 0.07352 0.07758 0.07773 0.14416 0.14811 0.15044 0.15887 0.15942 0.15981 0.15996 0.16001 0.16001 0.16014 0.16044 0.16095 0.16269 0.16628 0.21978 0.22145 0.22782 0.23049 0.23253 0.24047 0.24510 0.24906 0.27171 0.32963 0.34207 0.34228 0.34255 0.34283 0.34363 0.34484 0.35038 0.35050 0.35257 0.35272 0.35284 0.35577 0.39373 0.39868 0.41264 0.41622 0.42616 0.43147 0.43611 0.44238 0.45126 0.45566 0.45609 0.45782 0.46345 0.46507 0.47029 0.49860 0.78941 RFO step: Lambda=-5.20492778D-08. 1 2 3 0.00106724 0.00000120 0.00000000 0.00000273 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.67707 2.76950 1.93575 2.67581 2.76894 1.93567 2.74420 2.75729 2.75747 2.71152 2.71147 2.66759 2.66777 2.63329 2.07040 2.63326 2.07037 2.68757 2.06570 2.68785 2.06590 2.07110 2.07113 2.10206 2.08911 2.08483 2.10210 2.08930 2.08486 2.11680 2.00359 2.02126 2.11788 2.00302 2.02243 2.05628 2.05652 2.17039 2.09661 2.09652 2.09006 2.10113 2.09309 2.08882 2.10027 2.09421 2.08854 2.10084 2.07161 2.11073 2.10066 2.07179 2.11073 2.11242 2.09402 2.07598 2.11217 2.09467 2.07559 2.10299 2.10087 2.07866 2.10332 2.10089 2.07830 1.97639 1.93106 1.90022 1.88169 1.89098 1.88083 1.97622 1.93180 1.90038 1.88151 1.89070 1.88051 -3.06362 0.05980 -0.49198 2.63143 1.00983 -1.10491 3.11441 -1.55642 2.61203 0.54817 -3.05714 0.06465 -0.48208 2.63971 1.00453 -1.11040 3.10877 -1.56464 2.60361 0.53960 0.11520 -3.02647 -3.02558 0.11594 2.98634 -0.13712 -0.15612 3.00360 2.98245 -0.13940 -0.15827 3.00306 -0.01885 3.12084 3.12282 -0.02068 -0.01788 3.12115 3.12364 -0.02051 -3.05930 0.03965 0.06424 -3.11999 -3.05551 0.04363 0.06642 -3.11764 -0.05878 3.12238 3.08477 -0.01726 -0.05991 3.12134 3.08430 -0.01764 0.03599 3.13852 -3.06339 0.03914 0.03552 3.13797 -3.06406 0.03838 0.00004 0.00005 0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00001 0.00017 0.00017 0.00004 0.00011 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00000 0.00009 -0.00014 -0.00034 -0.00028 -0.00008 -0.00008 0.00016 -0.00001 0.00003 -0.00002 -0.00002 -0.00008 0.00011 -0.00007 0.00003 0.00004 0.00004 -0.00006 0.00002 0.00002 -0.00008 0.00006 -0.00004 -0.00017 0.00022 0.00007 -0.00012 0.00006 -0.00002 -0.00001 0.00003 -0.00006 0.00006 0.00000 -0.00011 0.00014 0.00001 -0.00008 -0.00017 0.00022 0.00000 -0.00006 -0.00011 0.00008 0.00001 0.00009 0.00068 0.00059 0.00087 0.00078 -0.00233 -0.00225 -0.00261 -0.00250 -0.00242 -0.00277 0.00025 0.00036 -0.00122 -0.00111 -0.00110 -0.00116 -0.00117 0.00040 0.00034 0.00033 -0.00011 -0.00016 -0.00007 -0.00013 -0.00018 -0.00009 -0.00021 -0.00012 0.00030 0.00019 0.00033 0.00023 0.00014 0.00009 0.00020 0.00014 -0.00003 -0.00008 -0.00008 -0.00013 0.00032 0.00065 0.00024 0.00056 -0.00021 -0.00005 -0.00010 0.00006 0.00000 0.00002 0.00005 0.00007 0.00011 0.00017 0.00016 0.00022 -0.00019 -0.00021 -0.00050 -0.00052 -0.00005 -0.00010 -0.00020 -0.00025 0.00006 0.00005 0.00003 0.00011 0.00004 0.00000 -0.00006 0.00003 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00008 0.00005 0.00018 -0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00007 -0.00002 -0.00004 0.00006 -0.00006 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00008 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00012 0.00006 -0.00008 0.00007 0.00015 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00004 0.00076 0.00114 0.00042 0.00080 -0.00081 -0.00086 -0.00075 -0.00048 -0.00053 -0.00042 -0.00077 -0.00048 -0.00046 -0.00017 0.00010 0.00008 0.00002 -0.00028 -0.00030 -0.00036 0.00010 0.00015 0.00009 0.00015 0.00014 -0.00024 0.00014 -0.00024 0.00007 -0.00022 0.00006 -0.00022 0.00015 -0.00003 0.00010 -0.00009 0.00008 -0.00009 0.00014 -0.00003 -0.00023 -0.00012 0.00015 0.00026 -0.00023 -0.00017 0.00006 0.00012 -0.00026 -0.00020 -0.00007 0.00000 -0.00025 -0.00013 -0.00007 0.00005 0.00011 0.00005 0.00000 -0.00006 0.00018 0.00006 0.00012 0.00000 -0.00002 0.00008 0.00002 0.00027 0.00021 0.00004 0.00004 -0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00009 -0.00002 0.00002 -0.00008 -0.00016 -0.00033 -0.00010 -0.00008 0.00018 0.00003 0.00002 -0.00005 0.00004 -0.00010 0.00006 -0.00001 -0.00003 0.00005 0.00002 -0.00005 0.00004 0.00003 -0.00009 0.00006 -0.00001 -0.00012 0.00014 0.00005 -0.00008 0.00004 -0.00003 0.00002 0.00001 -0.00008 0.00007 0.00001 -0.00022 0.00020 -0.00006 -0.00002 -0.00002 0.00013 -0.00001 -0.00005 -0.00011 0.00009 -0.00005 0.00013 0.00144 0.00173 0.00128 0.00158 -0.00315 -0.00312 -0.00336 -0.00298 -0.00295 -0.00319 -0.00052 -0.00012 -0.00168 -0.00129 -0.00100 -0.00108 -0.00115 0.00012 0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00033 -0.00007 -0.00036 0.00037 -0.00003 0.00040 0.00000 0.00030 0.00006 0.00029 0.00006 0.00005 -0.00016 0.00006 -0.00016 0.00009 0.00052 0.00038 0.00081 -0.00044 -0.00022 -0.00004 0.00018 -0.00026 -0.00018 -0.00002 0.00007 -0.00013 0.00004 0.00009 0.00026 -0.00008 -0.00016 -0.00050 -0.00058 0.00013 -0.00004 -0.00008 -0.00025 2.67705 2.76958 1.93577 2.67608 2.76915 1.93571 2.74425 2.75728 2.75740 2.71153 2.71147 2.66758 2.66772 2.63328 2.07040 2.63324 2.07037 2.68753 2.06570 2.68782 2.06590 2.07109 2.07111 2.10205 2.08916 2.08480 2.10206 2.08927 2.08484 2.11672 2.00356 2.02128 2.11779 2.00286 2.02210 2.05618 2.05643 2.17057 2.09664 2.09654 2.09001 2.10118 2.09299 2.08888 2.10025 2.09418 2.08859 2.10085 2.07156 2.11077 2.10070 2.07170 2.11078 2.11242 2.09390 2.07612 2.11222 2.09458 2.07563 2.10296 2.10089 2.07867 2.10324 2.10096 2.07831 1.97617 1.93126 1.90015 1.88167 1.89096 1.88096 1.97621 1.93176 1.90028 1.88160 1.89065 1.88064 -3.06218 0.06153 -0.49070 2.63301 1.00668 -1.10802 3.11106 -1.55940 2.60908 0.54497 -3.05765 0.06453 -0.48376 2.63842 1.00353 -1.11148 3.10762 -1.56452 2.60366 0.53957 0.11519 -3.02647 -3.02556 0.11596 2.98630 -0.13745 -0.15619 3.00324 2.98282 -0.13943 -0.15788 3.00306 -0.01855 3.12090 3.12311 -0.02063 -0.01782 3.12099 3.12370 -0.02068 -3.05921 0.04017 0.06462 -3.11918 -3.05594 0.04341 0.06637 -3.11746 -0.05904 3.12220 3.08475 -0.01720 -0.06004 3.12137 3.08440 -0.01737 0.03591 3.13836 -3.06389 0.03855 0.03565 3.13793 -3.06415 0.03813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.006822 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 5 13 21 6 14 22 4 5 6 7 8 9 10 11 15 12 16 11 17 12 18 19 20 23 24 25 26 27 28 1.4166 1.4656 1.0244 1.416 1.4653 1.0243 1.4522 1.4591 1.4592 1.4349 1.4348 1.4116 1.4117 1.3935 1.0956 1.3935 1.0956 1.4222 1.0931 1.4223 1.0932 1.096 1.096 1.1124 1.1055 1.1032 1.1124 1.1056 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 13 6 6 14 4 4 5 3 3 7 1 1 3 2 2 3 4 4 11 4 4 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 23 23 24 2 2 2 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 21 21 14 22 22 5 6 6 7 8 8 3 9 9 3 10 10 11 15 15 12 16 16 11 17 17 12 18 18 9 19 19 10 20 20 23 24 25 24 25 25 26 27 28 27 28 28 121.284 114.797 115.8097 121.3455 114.7646 115.8767 117.816 117.8297 124.3542 120.1268 120.1216 119.7517 120.386 119.9252 119.6806 120.3363 119.9894 119.6646 120.3692 118.6947 120.936 120.3591 118.7049 120.9358 121.033 119.9782 118.9446 121.0182 120.0155 118.9224 120.4924 120.3711 119.0984 120.5115 120.3724 119.0778 113.239 110.6416 108.8744 107.8127 108.3449 107.7635 113.229 110.6842 108.8839 107.8026 108.3293 107.7453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 21 21 5 5 5 21 21 21 14 14 22 22 6 6 6 22 22 22 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 1 1 3 3 2 2 3 3 4 4 15 15 4 4 16 16 5 5 17 17 6 6 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 13 13 13 13 13 13 6 6 6 6 14 14 14 14 14 14 4 4 4 4 5 5 5 5 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 12 12 12 3 9 3 9 23 24 25 23 24 25 3 10 3 10 26 27 28 26 27 28 7 8 7 8 1 9 1 9 2 10 2 10 11 15 11 15 12 16 12 16 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 7 19 7 19 8 20 8 -175.5325 3.426 -28.1886 150.7699 57.8592 -63.3064 178.4428 -89.1761 149.6583 31.4076 -175.161 3.7043 -27.6213 151.244 57.5555 -63.6212 178.1194 -89.6473 149.176 30.9166 6.6005 -173.4037 -173.3531 6.6427 171.1045 -7.8566 -8.9453 172.0937 170.8819 -7.987 -9.0684 172.0627 -1.08 178.8108 178.9242 -1.185 -1.0243 178.8288 178.9715 -1.1754 -175.2851 2.2716 3.6808 -178.7625 -175.0676 2.4996 3.8054 -178.6275 -3.3676 178.8991 176.7441 -0.9892 -3.4327 178.8393 176.7175 -1.0105 2.062 179.8238 -175.5195 2.2424 2.0353 179.7925 -175.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,4,5,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s6;s7s9;s8s10;s1;s2;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662529 0.000000 2.485980 2.486001 0.000000 3.758360 3.758280 1.415146 0.000000 1.416848 2.920768 1.404333 2.432795 0.000000 2.920784 1.416751 1.404473 2.432796 2.450157 0.000000 4.202884 4.917930 2.432797 1.404308 2.788673 3.712005 0.000000 4.918134 4.202824 2.433012 1.404499 3.712165 2.788717 2.449948 0.000000 2.381476 4.315769 2.432742 2.808505 1.395181 3.723974 2.414069 4.212934 0.000000 4.315922 2.381458 2.433044 2.808616 3.724118 1.395317 4.212855 2.414058 4.865728 0.000000 3.672293 5.141941 2.808567 2.432755 2.414116 4.212967 1.395195 3.723871 1.391807 5.060804 0.000000 5.142126 3.672238 2.808880 2.432965 4.213142 2.414210 3.723880 1.395235 5.060871 1.391769 4.865665 0.000000 1.426689 3.866491 3.745248 4.891413 2.495159 4.255629 5.072761 6.133286 2.865629 5.640388 4.236500 6.445880 0.000000 3.551203 1.426788 3.605190 4.794808 3.994844 2.495158 5.970792 5.091108 5.352237 3.052672 6.202770 4.375830 4.707222 0.000000 5.289961 5.884934 3.425471 2.169953 3.876526 4.598562 1.088042 2.702408 3.391325 4.863523 2.142888 4.092080 6.123954 6.906585 0.000000 5.885135 5.289917 3.425646 2.170101 4.598703 3.876585 2.702430 1.088056 4.863601 3.391344 4.092068 2.142966 7.043937 6.146848 2.497693 0.000000 2.621214 4.996209 3.432069 3.893543 2.181599 4.626866 3.379554 5.298035 1.085947 5.851667 2.122314 6.129175 2.574904 5.957655 4.258310 5.924999 0.000000 4.979573 2.599664 3.425380 3.895478 4.615847 2.169588 5.299766 3.389795 5.843343 1.087122 6.126150 2.137184 6.272164 2.902429 5.930524 4.272117 6.784839 0.000000 4.533026 6.205502 3.894757 3.414640 3.398953 5.299145 2.153516 4.600517 2.152020 6.120014 1.086194 5.831228 4.869151 7.249474 2.460600 4.785796 2.434507 7.192593 0.000000 6.205519 4.532653 3.894995 3.414963 5.299246 3.398820 4.600744 2.153765 6.120113 2.151660 5.831375 1.086117 7.511395 5.076229 4.786135 2.461082 7.194881 2.455817 6.746119 0.000000 1.012063 2.142576 2.762881 4.129803 2.089369 2.765260 4.788734 5.119952 3.218128 4.107712 4.429755 5.112743 2.112297 2.706279 5.866617 6.145327 3.506473 4.609552 5.337909 6.126412 0.000000 2.216209 1.013840 2.778038 4.133455 2.811126 2.080600 5.134459 4.773906 4.152835 3.185938 5.143921 4.400426 3.160342 2.112100 6.154306 5.850775 4.683848 3.442283 6.160211 5.300840 1.845307 0.000000 2.096140 4.705317 4.303431 5.313123 2.930465 4.991806 5.265155 6.637157 2.878971 6.381205 4.223531 7.090077 1.094650 5.419070 6.269119 7.479994 2.237190 7.075312 4.670765 8.171756 2.721770 4.115204 0.000000 2.097453 4.292560 3.924313 4.925062 2.755512 4.527925 5.004444 6.160609 2.925615 5.847754 4.155696 6.550212 1.095275 5.342636 6.000355 7.011394 2.640369 6.517965 4.716269 7.600282 2.935871 3.505084 1.788538 0.000000 2.066682 3.984401 4.480279 5.742962 3.378489 4.700328 6.070592 6.894266 3.934483 6.057066 5.308139 7.027332 1.095087 4.626746 7.137743 7.863357 3.649044 6.529603 5.962993 8.059026 2.315554 3.166408 1.759061 1.762474 0.000000 4.550205 2.095298 4.174299 5.184625 4.825670 2.876302 6.474559 5.187327 6.189727 2.915065 6.900167 4.218827 5.734361 1.094309 7.321825 6.189385 6.886800 2.396572 7.969480 4.710174 3.765411 2.883820 6.481483 6.292781 5.657448 0.000000 3.569478 2.088753 3.625189 4.733363 3.930317 2.781253 5.805208 5.098082 5.174764 3.385847 5.990639 4.536018 4.787738 1.094977 6.720750 6.108577 5.749591 3.412555 6.993246 5.262699 2.677525 2.794842 5.305987 5.561224 4.805928 1.780032 0.000000 3.756317 2.072090 4.403377 5.694304 4.530517 3.389834 6.798002 6.097557 5.862671 4.053416 6.869589 5.408463 4.656381 1.094555 7.784314 7.168674 6.314727 3.832153 7.885080 6.107989 2.838388 2.296709 5.381140 5.338536 4.322981 1.764533 1.768039 0.000000 0.8415456 0.7848725 0.4203474 -9.91642 -9.89708 -9.89659 -9.88825 -9.88774 -9.88290 -9.88209 -9.88102 -9.87946 -0.85985 -0.83260 -0.78431 -0.73500 -0.69384 -0.66997 -0.64895 -0.61839 -0.60192 -0.55610 -0.55259 -0.52639 -0.48142 -0.45600 -0.45073 -0.43819 -0.42681 -0.40941 -0.39721 -0.39284 -0.38427 -0.37452 -0.36440 -0.35446 -0.34432 -0.33861 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7.281835 0.000000 6.282586 4.623126 3.964063 3.451358 5.416326 3.448853 4.644843 2.165021 6.201909 2.177039 5.881202 1.095992 7.712683 4.913834 4.777245 2.510898 7.281092 2.483981 6.803518 0.000000 1.024355 2.206802 2.657891 4.046933 2.067227 2.712464 4.779168 5.035973 3.294249 4.032965 4.487655 5.019102 2.122358 3.421781 5.850112 6.051916 3.624333 4.560859 5.423887 6.027834 0.000000 2.199270 1.024312 2.653758 4.043169 2.706049 2.066235 5.031018 4.777094 4.026732 3.295479 5.013486 4.487492 3.414296 2.122803 6.047196 5.847806 4.554042 3.628468 6.022165 5.424503 1.905048 0.000000 2.161407 4.839731 4.216802 5.180248 2.857255 5.014482 5.161084 6.497848 2.889951 6.338305 4.200554 6.970378 1.112362 6.115224 6.163999 7.288498 2.351581 7.070928 4.675527 8.037178 2.718935 4.303790 0.000000 2.124223 4.639208 4.236214 5.274906 2.850183 4.973483 5.263641 6.629534 2.883020 6.373503 4.252209 7.083137 1.105512 5.876374 6.294715 7.452222 2.294347 7.078145 4.721597 8.173898 2.977110 3.815967 1.792168 0.000000 2.100264 4.264370 4.593769 5.864075 3.409705 4.935134 6.175021 7.073113 3.965676 6.311469 5.382807 7.249835 1.103246 5.280124 7.253240 8.011810 3.604519 6.827632 6.014397 8.294018 2.332969 3.560736 1.796384 1.784240 0.000000 4.837967 2.161040 4.213488 5.176077 5.010997 2.855456 6.492653 5.157681 6.334000 2.890268 6.965439 4.199296 6.113276 1.112381 7.282849 6.160039 7.066500 2.356708 8.031925 4.675192 4.311158 2.722143 6.946159 6.526838 6.142962 0.000000 4.641184 2.124569 4.239899 5.280396 4.975843 2.853272 6.634708 5.270601 6.376030 2.888496 7.087193 4.259318 5.879868 1.105609 7.457992 6.302073 7.079205 2.299293 8.177878 4.729003 3.823724 2.976486 6.532987 6.566139 5.806126 1.792148 0.000000 4.262657 2.100138 4.592103 5.862417 4.932560 3.409335 7.070259 6.174756 6.307968 3.967620 7.246376 5.384240 5.278988 1.103258 8.008925 7.252731 6.823296 3.609196 8.290146 6.016688 3.567975 2.332043 6.143687 5.801717 5.017308 1.796232 1.784121 0.000000 0.8332119 0.7186190 0.3926186 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5985 LenP2D= 20482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.98D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.119623450775 -574.211979688278 -0.092356237503 -574.329694904156 -0.117715215878 -574.328587246103 0.001107658053 -574.368842251918 -0.040255005815 -574.369489595626 -0.000647343708 -574.369543029082 -0.000053433455 -574.369566389982 -0.000023360901 -574.369514673014 0.000051716968 -574.369514603376 0.000000069638 -574.369515003764 -0.000000400388 -574.369515047659 -0.000000043894 -574.369515060291 -0.000000012633 -574.369515060643 -0.000000000351 -574.369515060731 -0.000000000089 -574.369515060750 -0.000000000019 -574.369515061 16 5.724205649324e+02 -3.069663699231e+03 1.055760925856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28970002e-01 -1.02772381e+00 8.71926609e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020156393 0.006068456 -0.002387945 0.011891735 0.007134506 -0.018454493 -0.000723363 -0.009561929 -0.000252367 -0.001859934 0.010011603 -0.000005558 0.042907100 -0.020525915 0.006032831 -0.028206814 -0.028229676 -0.004892522 0.017387296 0.018002048 0.002286943 -0.022152159 0.005749573 -0.001350584 0.009233610 0.000089106 -0.003038757 -0.004444300 -0.006950120 0.002701603 -0.010068796 0.019742229 -0.001743752 -0.003220795 0.020968105 0.003264342 0.012345546 -0.006719460 0.003512345 -0.008503920 -0.009204715 0.004222782 -0.004210572 0.004531945 -0.000117745 0.001552141 0.006019951 0.000369893 0.003597240 -0.006527267 0.000371466 -0.000272385 -0.006613892 -0.001448020 0.004573987 0.004600815 0.000854833 -0.006339832 0.002135654 -0.000742595 -0.001352008 -0.001321519 0.001026143 0.001239512 -0.000019758 -0.001462675 0.013755282 0.002191584 0.002382319 0.002070470 0.005218153 -0.004687423 0.000504786 -0.007120722 -0.000992461 -0.009719986 -0.003334947 0.003567687 -0.001217689 0.000466912 0.012306982 0.001390243 -0.006800720 -0.001323270 0.042907100 0.010154147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.404526993492 -574.404558944832 -0.000031951339 -574.404556538282 0.000002406549 -574.404559564309 -0.000003026027 -574.404631172233 -0.000071607924 -574.404631371039 -0.000000198806 -574.404631310388 0.000000060651 -574.404631399080 -0.000000088692 -574.404631404969 -0.000000005889 -574.404631405075 -0.000000000106 -574.404631405102 -0.000000000026 -574.404631405096 0.000000000005 -574.404631405 12 5.713939383174e+02 -3.033098845076e+03 1.038043762242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008920 -14.008692 -9.940627 -9.940580 -9.927474 -9.927382 -9.906628 -9.901242 -9.891006 -9.890955 -9.884836 -9.884767 -9.880747 -9.880632 -0.860021 -0.839370 -0.767953 -0.723715 -0.685213 -0.659702 -0.647162 -0.620145 -0.607032 -0.551549 -0.542952 -0.517511 -0.480156 -0.454410 -0.451347 -0.433645 -0.418054 -0.405521 -0.391642 -0.391553 -0.386645 -0.372662 -0.357407 -0.354852 -0.343588 -0.333777 -0.331505 -0.317650 -0.294706 -0.288147 -0.283532 -0.262976 -0.236251 -0.206808 -0.175787 -0.148140 -0.040936 -0.027605 0.016011 0.056459 0.069323 0.088130 0.091164 0.093053 0.113899 0.114308 0.126932 0.141900 0.146639 0.148070 0.155350 0.158146 0.167787 0.172383 0.173972 0.178197 0.196022 0.211731 0.218058 0.223501 0.233457 0.237786 0.240488 0.254774 0.258165 0.268792 0.282568 0.290167 0.298963 0.317086 0.318759 0.324518 0.338527 0.346891 0.352668 0.358631 0.365353 0.371160 0.372810 0.392621 0.393664 0.397311 0.398397 0.425148 0.426317 0.426708 0.437532 0.439700 0.444932 0.455978 0.470116 0.499845 0.502097 0.513010 0.534232 0.552712 0.568656 0.588148 0.605250 0.616139 0.619997 0.628658 0.660304 0.675499 0.675796 0.705061 0.732288 0.759570 0.781256 0.797449 0.813024 0.824841 0.891002 0.909953 0.941256 0.945450 0.975520 0.986150 1.004672 1.008787 1.023115 1.056092 1.060670 1.062391 1.069883 1.100279 1.103034 1.141812 1.163847 1.166328 1.193832 1.198694 1.231996 1.243865 1.342828 1.379624 1.452600 1.473093 1.528099 1.533358 22.279810 22.509541 22.545747 22.547914 22.586761 22.629161 22.641130 22.678977 22.699480 22.744464 22.785473 22.806601 31.531921 31.548167 22.046869 22.046847 15.955635 15.957109 15.958216 15.958223 15.953872 15.954158 15.955423 15.955599 15.954414 15.954606 15.954269 15.954349 1.760299 1.881196 1.525475 1.540957 1.595572 1.604307 1.618170 1.511227 1.584603 1.442657 1.522696 1.481604 1.224449 1.332703 1.513814 1.324310 1.282452 1.354630 1.275920 1.044865 1.142187 1.310596 1.239238 1.351977 1.222665 1.065035 1.296400 1.332081 1.420958 1.168044 1.479621 1.239765 1.298414 1.165005 1.574408 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57.406637 57.410490 57.401181 57.398531 57.400061 57.390048 57.376452 80.073205 80.069327 5.713939383174D+02 PT2597.200S 2017-07-13T12:12:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.451542 -0.481129 0.044813 0.493095 0.274960 0.317876 -0.484484 -0.481929 -0.375606 -0.409094 -0.265996 -0.243642 -0.655520 -0.643524 0.236485 0.238366 0.233835 0.241097 0.225390 0.226663 0.318557 0.306527 0.215846 0.239851 0.216439 0.227794 0.222064 0.212810 0.00000 -9.92738 -9.90663 -9.90124 -9.89101 -9.89096 -9.88484 -9.88477 -9.88075 -9.88063 -0.86002 -0.83937 -0.76795 -0.72371 -0.68521 -0.65970 -0.64716 -0.62015 -0.60703 -0.55155 -0.54295 -0.51751 -0.48016 -0.45441 -0.45135 -0.43364 -0.41805 -0.40552 -0.39164 -0.39155 -0.38664 -0.37266 -0.35741 -0.35485 -0.34359 -0.33378 -0.33151 -0.31765 -0.29471 -0.28815 -0.28353 -0.26298 -0.23625 -0.20681 -0.17579 -0.14814 -0.04094 -0.02760 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0.79359 0.94003 0.95208 0.09428 0.22782 0.22302 1.17425 0.81442 0.73197 0.70226 0.87090 0.86294 0.95196 0.15784 0.16437 0.22301 0.51666 0.24923 0.51666 0.24925 0.51811 0.24819 0.51803 0.24835 0.51724 0.26478 0.51724 0.26487 0.49127 0.19056 0.49111 0.19044 0.50968 0.26721 0.51158 0.25333 0.51281 0.26549 0.50964 0.26705 0.51158 0.25359 0.51281 0.26557 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.436249 -0.435185 0.025928 0.476000 0.276840 0.276678 -0.477708 -0.477980 -0.390758 -0.391201 -0.253461 -0.252823 -0.653822 -0.653924 0.234107 0.234085 0.233702 0.233622 0.217984 0.217894 0.318164 0.318450 0.223112 0.235089 0.221695 0.223311 0.234829 0.221623 0.00000 3.68308645e-01 -1.30267634e+00 7.79004012e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9361 -3.3111 0.0198 3.4409 -72.7657 -70.0764 -89.0307 -0.9583 -0.8837 -0.4890 4.5252 7.2145 -11.7397 -0.9583 -0.8837 -0.4890 -1.5792 6.0656 -7.8639 -7.6306 -4.7146 0.8500 -2.6537 -0.1322 -5.1807 -5.0008 -1820.3112 -1564.2583 -160.1653 -49.2955 53.1641 -27.3119 25.1855 100.0698 33.2369 -557.1871 -371.7433 -334.5748 0.6730 24.1041 -11.2185 0 -574.4046314 5.68E-9 2.097E-5 3.364377,5.3638166,-8.7281937,-0.7124592,-0.6570193,-0.3635429 C01 [X(C12H14N2)] 0.3683086 -1.3026763 0.00779 @ -0.000024571 -0.000039509 -0.000067926 0.000018008 -0.000003613 0.000017861 0.000000104 -0.000044648 0.000015453 -0.000004135 -0.000004719 0.000002654 -0.000001459 0.000091869 0.000045689 -0.000009189 0.000059643 -0.000026375 0.000021924 0.000003349 0.000005499 -0.000006273 -0.000004919 -0.000014375 -0.000004384 -0.000012557 0.000007670 0.000001335 0.000019303 -0.000010355 -0.000007616 0.000003126 -0.000013417 -0.000000431 -0.000001802 0.000017229 0.000067135 -0.000008704 0.000024540 -0.000041984 -0.000034492 0.000017171 -0.000002875 -0.000002289 0.000000453 0.000010961 0.000003345 0.000004439 -0.000000461 -0.000013552 -0.000010652 0.000003476 -0.000001988 -0.000001880 0.000004519 -0.000004549 0.000003637 0.000001225 -0.000000336 -0.000003760 -0.000004248 -0.000006543 0.000012154 -0.000000850 -0.000008428 -0.000005794 -0.000009974 0.000010049 -0.000011374 -0.000001832 -0.000012104 -0.000005995 -0.000010558 0.000003229 0.000009885 0.000001318 0.000000279 0.000002278 0.000002397 0.000003074 -0.000000884 -0.000001563 0.000007486 -0.000013828 172.1418 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,4,5,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s6;s7s9;s8s10;s1;s2;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000140748 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,4,5,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s6;s7s9;s8s10;s1;s2;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12598.inp" -scrdir="/scratch/" chk=000140748-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140748 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000049 0.028490 0.006679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.2565104377 168 392 168 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,4,5,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s6;s7s9;s8s10;s1;s2;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747213 0.000000 2.495386 2.494272 0.000000 3.792853 3.791774 1.452169 0.000000 1.416648 3.003930 1.459096 2.493034 0.000000 3.005117 1.415977 1.459193 2.493296 2.580919 0.000000 4.270264 4.982312 2.501865 1.434876 2.857366 3.811782 0.000000 4.983715 4.269639 2.501776 1.434849 3.811545 2.857637 2.482139 0.000000 2.448435 4.396513 2.482223 2.841516 1.411626 3.843370 2.444518 4.275419 0.000000 4.397854 2.448729 2.482188 2.841790 3.843271 1.411722 4.275730 2.444866 4.962592 0.000000 3.755809 5.212863 2.868838 2.454055 2.466844 4.322184 1.393477 3.758009 1.422202 5.134305 0.000000 5.214142 3.755675 2.868467 2.453895 4.321741 2.466876 3.757926 1.393462 5.133850 1.422348 4.907483 0.000000 1.465558 4.096894 3.846781 4.996244 2.512168 4.470647 5.163119 6.289504 2.882997 5.860983 4.300337 6.636765 0.000000 4.096213 1.465261 3.845942 4.995678 4.469118 2.512085 6.288173 5.163657 5.859005 2.885086 6.635057 4.302112 5.329137 0.000000 5.364164 5.931936 3.485658 2.183771 3.952479 4.672929 1.095608 2.688166 3.443583 4.887326 2.170676 4.077204 6.228056 7.165300 0.000000 5.933408 5.363437 3.485654 2.183848 4.672791 3.952721 2.688329 1.095594 4.887116 3.443853 4.077381 2.170649 7.166608 6.228457 2.428201 0.000000 2.679655 5.076049 3.476743 3.933722 2.174779 4.743914 3.422530 5.366816 1.093121 5.951579 2.173097 6.206845 2.511130 6.523017 4.331718 5.955092 0.000000 5.077833 2.681404 3.477091 3.934123 4.744286 2.175353 5.367272 3.422748 5.952005 1.093226 6.207591 2.173072 6.525722 2.515648 5.955339 4.331745 6.897919 0.000000 4.623077 6.281281 3.964433 3.451468 3.448909 5.416773 2.165010 4.644843 2.177121 6.202357 1.095979 5.881156 4.911454 7.710759 2.510892 4.777319 2.484502 7.281835 0.000000 6.282586 4.623126 3.964063 3.451358 5.416325 3.448853 4.644843 2.165022 6.201908 2.177039 5.881202 1.095993 7.712683 4.913833 4.777245 2.510898 7.281092 2.483980 6.803518 0.000000 1.024355 2.206802 2.657891 4.046933 2.067228 2.712464 4.779169 5.035973 3.294249 4.032965 4.487655 5.019102 2.122358 3.421781 5.850113 6.051917 3.624332 4.560859 5.423887 6.027834 0.000000 2.199270 1.024313 2.653759 4.043169 2.706049 2.066236 5.031018 4.777094 4.026731 3.295479 5.013486 4.487492 3.414296 2.122803 6.047196 5.847806 4.554041 3.628468 6.022165 5.424503 1.905048 0.000000 2.161406 4.839731 4.216801 5.180247 2.857254 5.014481 5.161084 6.497847 2.889950 6.338305 4.200553 6.970377 1.112361 6.115223 6.163998 7.288497 2.351581 7.070927 4.675527 8.037177 2.718934 4.303789 0.000000 2.124222 4.639208 4.236214 5.274906 2.850183 4.973482 5.263641 6.629534 2.883021 6.373503 4.252209 7.083137 1.105512 5.876373 6.294715 7.452222 2.294347 7.078145 4.721598 8.173898 2.977110 3.815967 1.792168 0.000000 2.100264 4.264370 4.593769 5.864075 3.409705 4.935134 6.175021 7.073113 3.965676 6.311469 5.382806 7.249834 1.103245 5.280124 7.253241 8.011810 3.604519 6.827632 6.014397 8.294017 2.332968 3.560736 1.796384 1.784240 0.000000 4.837967 2.161039 4.213489 5.176077 5.010996 2.855457 6.492653 5.157681 6.333999 2.890268 6.965438 4.199295 6.113276 1.112381 7.282848 6.160038 7.066500 2.356708 8.031925 4.675192 4.311159 2.722143 6.946158 6.526837 6.142962 0.000000 4.641185 2.124569 4.239899 5.280397 4.975843 2.853273 6.634708 5.270601 6.376030 2.888496 7.087193 4.259318 5.879869 1.105610 7.457992 6.302074 7.079205 2.299294 8.177879 4.729003 3.823725 2.976486 6.532987 6.566139 5.806126 1.792148 0.000000 4.262657 2.100138 4.592103 5.862418 4.932560 3.409335 7.070259 6.174756 6.307968 3.967620 7.246376 5.384240 5.278989 1.103258 8.008925 7.252731 6.823295 3.609196 8.290146 6.016687 3.567975 2.332043 6.143686 5.801717 5.017308 1.796233 1.784121 0.000000 C12H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,4,5,6,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s4;s5;s6;s7s9;s8s10;s1;s2;s7;s8;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8332118 0.7186190 0.3926186 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= 6328 NPrTT= 32214 LenC2= 5985 LenP2D= 20482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.98D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.170178110457 -574.254975401644 -0.084797291187 -574.337326874062 -0.082351472418 -573.821320557712 0.516006316351 -574.344749301826 -0.523428744114 -574.404058908276 -0.059309606450 -574.404480262243 -0.000421353968 -574.404545417647 -0.000065155403 -574.404566236065 -0.000020818418 -574.404599293488 -0.000033057423 -574.404599427298 -0.000000133810 -574.404599564728 -0.000000137431 -574.404599689104 -0.000000124376 -574.404599716346 -0.000000027243 -574.404599717348 -0.000000001002 -574.404599717421 -0.000000000073 -574.404599717425 -0.000000000004 -574.404599717 17 5.713940393427e+02 -3.033098783255e+03 1.038043633757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 5.58D+02 1.85D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.51D+02 2.34D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 8.90D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 2.85D-04 1.88D-03. 51 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 2.86D-08 1.95D-05. 7 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 9.17D-13 1.30D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 7.11D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.656 -0.027 186.949 6.288 -0.068 71.121 400.096 -0.066 399.445 23.668 -0.268 111.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.700S 2017-07-13T12:18:19.000+02:00 -14.00892 -14.00869 -9.94063 -9.94058 -9.92748 -9.92738 -9.90662 -9.90124 -9.89101 -9.89096 -9.88484 -9.88477 -9.88075 -9.88064 -0.86002 -0.83937 -0.76795 -0.72371 -0.68521 -0.65970 -0.64716 -0.62015 -0.60703 -0.55155 -0.54295 -0.51751 -0.48015 -0.45441 -0.45135 -0.43365 -0.41806 -0.40552 -0.39164 -0.39155 -0.38664 -0.37266 -0.35741 -0.35485 -0.34359 -0.33378 -0.33151 -0.31765 -0.29471 -0.28815 -0.28353 -0.26298 -0.23625 -0.20681 -0.17579 -0.14814 -0.04094 -0.02761 0.01601 0.05645 0.06932 0.08814 0.09116 0.09305 0.11390 0.11430 0.12693 0.14190 0.14664 0.14806 0.15534 0.15814 0.16778 0.17236 0.17396 0.17820 0.19601 0.21173 0.21805 0.22351 0.23348 0.23778 0.24049 0.25476 0.25815 0.26881 0.28259 0.29012 0.29895 0.31706 0.31873 0.32453 0.33851 0.34686 0.35266 0.35870 0.36536 0.37116 0.37281 0.39262 0.39365 0.39730 0.39839 0.42515 0.42631 0.42670 0.43755 0.43969 0.44490 0.45598 0.47011 0.49984 0.50209 0.51296 0.53425 0.55270 0.56863 0.58816 0.60524 0.61615 0.62003 0.62864 0.66029 0.67546 0.67577 0.70507 0.73229 0.75957 0.78125 0.79752 0.81306 0.82480 0.89101 0.90997 0.94125 0.94544 0.97552 0.98613 1.00469 1.00879 1.02312 1.05610 1.06065 1.06238 1.06987 1.10026 1.10304 1.14184 1.16383 1.16632 1.19384 1.19872 1.23201 1.24385 1.34284 1.37962 1.45261 1.47309 1.52805 1.53334 22.27981 22.50954 22.54575 22.54792 22.58676 22.62916 22.64113 22.67897 22.69948 22.74447 22.78547 22.80660 31.53192 31.54817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.436131 -0.435268 0.025849 0.476017 0.276897 0.276706 -0.477656 -0.477920 -0.390948 -0.391147 -0.253482 -0.252868 -0.653923 -0.653848 0.234108 0.234082 0.233760 0.233615 0.217984 0.217918 0.318113 0.318471 0.223121 0.235104 0.221731 0.223305 0.234795 0.221613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.118018 -0.116797 0.025849 0.476017 0.276897 0.276706 -0.243548 -0.243838 -0.157187 -0.157531 -0.035498 -0.034950 0.026034 0.025864 0.00000 6.38218319e-03 1.35372859e+00 -1.84262116e-04 1.96656271e+02 -2.65004819e-02 1.86949210e+02 6.28829281e+00 -6.78379909e-02 7.11209353e+01 -12.6941 -1.4043 -0.0005 0.0002 0.0003 2.6600 64.7554 77.9555 144.7679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.7498 77.9474 144.7645 168.3298 206.7660 229.4604 236.3434 245.2558 276.3603 287.1611 339.8952 341.4335 346.0697 467.9061 479.8691 493.4264 521.4967 528.1098 581.3050 630.1870 648.9303 665.7927 754.4203 756.2469 775.4745 796.3573 820.9244 843.3419 860.2020 878.6335 959.0583 964.1625 969.2834 1009.2914 1063.9728 1086.5966 1109.6449 1111.8417 1122.9464 1139.4424 1153.7557 1174.4473 1188.3752 1199.0487 1232.5589 1289.5466 1312.9379 1349.2187 1373.8448 1404.4954 1422.7755 1439.6905 1443.0152 1450.2092 1465.8352 1468.5342 1476.3404 1495.4472 1501.1603 1509.9219 1539.8236 1599.7351 1605.0840 1619.3002 2928.2850 2929.2532 3025.8741 3026.8078 3087.7456 3088.2174 3122.5967 3123.6311 3144.6404 3147.0524 3167.8299 3168.7892 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