Gaussian 09 GINC-KIMIK2065 CBGUSER 000276207 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8053.inp" -scrdir="/scratch/" chk=000276207.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276207 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 14 12 12 12 12 12 12 12 12 12 12 12 12 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 5 6 23 24 4 5 7 6 8 9 10 11 15 12 16 13 17 14 18 13 19 14 20 21 22 1.4328 1.4484 1.4483 1.0295 1.0293 1.4583 1.4354 1.3909 1.4354 1.3909 1.3936 1.3936 1.4004 1.0877 1.4004 1.0877 1.4 1.0849 1.4 1.0848 1.4017 1.0884 1.4017 1.0884 1.0899 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 23 4 4 5 3 3 6 1 1 3 1 1 4 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 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 14 14 14 5 6 6 23 24 24 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 117.3428 117.4727 105.8484 107.5043 107.6141 105.6188 107.2812 132.8722 119.8464 107.2807 132.8713 119.8478 109.1532 129.0329 121.508 109.1559 129.0332 121.5033 118.5958 120.5778 120.8262 118.5975 120.577 120.8253 117.4666 121.7334 120.7988 117.4697 121.7507 120.7786 121.0707 119.4838 119.4452 121.0697 119.4832 119.4469 121.505 119.141 119.354 121.5048 119.1397 119.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 6 6 2 2 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 1 1 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 1 1 1 1 1 1 1 1 1 1 1 1 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 11 11 11 11 12 12 12 12 2 2 2 2 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 23 24 23 24 3 9 3 9 4 10 4 10 6 8 6 8 1 9 1 9 11 15 11 15 1 10 1 10 12 16 12 16 13 17 13 17 14 18 14 18 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 22 -60.299 -173.6476 171.7214 58.3727 -144.4702 41.9101 -11.1036 175.2767 144.391 -42.0076 11.0959 -175.3028 -0.0122 179.8197 -179.8373 -0.0054 6.9912 -178.8199 -173.1566 1.0323 178.9824 -0.8666 -0.825 179.3259 -6.9719 178.8556 173.1702 -1.0024 -178.9983 0.8522 0.8167 -179.3329 172.426 -7.9682 -0.5012 179.1045 -172.4356 7.9214 0.4718 -179.1712 0.1417 -179.6986 179.9903 0.15 -0.1538 179.6946 179.9962 -0.1554 -0.1993 179.6949 -179.8089 0.0853 0.2079 -179.6921 179.8545 -0.0455 0.3883 -179.5056 -179.7713 0.3348 -0.376 179.5238 179.7756 -0.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 5460 NPrTT= 28290 LenC2= 5155 LenP2D= 18111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.81D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00533 0.01339 0.01605 0.01657 0.01698 0.01788 0.01983 0.02041 0.02063 0.02078 0.02079 0.02082 0.02108 0.02120 0.02133 0.02149 0.02156 0.02166 0.02459 0.03116 0.15792 0.15951 0.15987 0.16000 0.16000 0.16001 0.16004 0.16041 0.16093 0.17495 0.21789 0.22001 0.22480 0.22638 0.23591 0.24352 0.24582 0.24830 0.25053 0.32027 0.34341 0.34824 0.34856 0.34995 0.35024 0.35084 0.35179 0.35361 0.35485 0.36470 0.38221 0.38776 0.41790 0.42204 0.42287 0.42862 0.43468 0.43567 0.44147 0.45512 0.46072 0.46302 0.46747 0.50130 0.56984 RFO step: Lambda=-9.89593871D-08. 1 2 0.00048061 0.00000073 0.00000151 0.00000132 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.64657 2.66897 2.67080 1.93683 1.93682 2.76143 2.71453 2.67413 2.71698 2.67228 2.65986 2.66237 2.66753 2.07086 2.66934 2.07075 2.66892 2.06671 2.67108 2.07000 2.69145 2.07017 2.68892 2.06996 2.07120 2.07102 2.15745 2.21895 1.90679 1.98812 1.98855 2.00846 1.86915 2.33583 2.07821 1.86760 2.33859 2.07700 1.89092 2.25361 2.13866 1.89033 2.25580 2.13705 2.07676 2.10613 2.10030 2.07897 2.10489 2.09932 2.04669 2.10349 2.13300 2.04867 2.12247 2.11205 2.10898 2.09059 2.08361 2.10940 2.09068 2.08310 2.11707 2.08318 2.08293 2.11528 2.08362 2.08428 -1.96683 1.96451 1.17485 -1.17700 3.14124 -0.00086 -0.00042 3.14067 -3.14107 0.00105 0.00060 -3.14047 0.00028 3.14135 -3.14102 0.00006 0.00008 -3.14105 3.14143 0.00030 3.14097 -0.00001 -0.00030 -3.14128 -0.00053 3.14058 3.14148 -0.00059 -3.14053 0.00059 0.00050 -3.14157 -3.14106 0.00036 -0.00004 3.14138 3.14114 -0.00024 0.00013 -3.14125 0.00005 -3.14145 3.14103 -0.00047 0.00001 3.14143 -3.14110 0.00032 -0.00022 3.14145 3.14155 0.00003 0.00040 -3.14151 -3.14140 -0.00013 0.00022 -3.14145 -3.14147 0.00005 -0.00048 3.14143 3.14128 0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00004 0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00006 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00007 -0.00005 -0.00002 0.00006 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00013 0.00003 0.00005 -0.00005 -0.00008 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00015 -0.00009 -0.00008 0.00028 0.00028 0.00027 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00205 0.00103 0.00029 -0.00073 -0.00117 -0.00126 0.00032 0.00023 0.00133 0.00125 -0.00022 -0.00030 0.00016 0.00007 0.00004 -0.00005 -0.00030 -0.00021 -0.00020 -0.00011 0.00020 0.00009 0.00008 -0.00003 0.00003 0.00011 0.00011 0.00018 0.00000 0.00004 -0.00010 -0.00006 0.00017 0.00016 0.00006 0.00006 -0.00003 -0.00009 -0.00012 -0.00018 0.00000 -0.00002 0.00011 0.00008 -0.00004 0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00003 0.00004 0.00008 -0.00005 0.00001 -0.00003 0.00004 0.00009 0.00005 0.00005 0.00001 -0.00027 0.00016 0.00008 -0.00006 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00008 -0.00004 -0.00007 -0.00001 -0.00006 -0.00001 -0.00004 -0.00004 -0.00007 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00023 -0.00019 -0.00005 0.00062 0.00058 0.00025 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00012 0.00014 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00147 -0.00313 -0.00140 -0.00306 0.00024 0.00006 0.00017 -0.00001 -0.00017 -0.00027 -0.00011 -0.00020 0.00010 0.00020 0.00012 0.00022 -0.00017 0.00000 -0.00019 -0.00002 0.00000 -0.00011 0.00002 -0.00009 0.00000 0.00009 -0.00008 0.00001 -0.00013 -0.00004 -0.00003 0.00007 0.00016 0.00032 -0.00004 0.00012 0.00018 -0.00002 0.00007 -0.00013 0.00004 0.00002 0.00015 0.00012 -0.00004 0.00000 -0.00014 -0.00009 0.00010 0.00006 -0.00006 -0.00010 -0.00014 -0.00007 0.00006 0.00013 -0.00010 -0.00007 -0.00008 -0.00005 0.00013 0.00006 0.00009 0.00002 -0.00040 0.00019 0.00013 -0.00011 -0.00008 0.00001 0.00001 -0.00005 -0.00001 -0.00005 -0.00009 -0.00005 -0.00008 -0.00002 -0.00007 -0.00002 -0.00005 -0.00003 -0.00009 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00039 -0.00027 -0.00012 0.00091 0.00086 0.00052 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00006 -0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00016 0.00020 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00058 -0.00210 -0.00111 -0.00379 -0.00093 -0.00121 0.00050 0.00022 0.00116 0.00099 -0.00033 -0.00050 0.00026 0.00027 0.00017 0.00017 -0.00046 -0.00021 -0.00039 -0.00013 0.00020 -0.00001 0.00010 -0.00012 0.00003 0.00019 0.00003 0.00019 -0.00013 0.00001 -0.00012 0.00001 0.00034 0.00048 0.00003 0.00017 0.00015 -0.00011 -0.00005 -0.00031 0.00004 0.00000 0.00026 0.00021 -0.00008 0.00001 -0.00021 -0.00012 0.00012 0.00002 -0.00003 -0.00013 -0.00016 -0.00004 0.00010 0.00021 -0.00016 -0.00006 -0.00011 -0.00001 0.00023 0.00011 0.00014 0.00003 2.64618 2.66916 2.67092 1.93673 1.93673 2.76143 2.71454 2.67409 2.71697 2.67223 2.65977 2.66232 2.66745 2.07084 2.66927 2.07073 2.66887 2.06667 2.67099 2.06996 2.69139 2.07015 2.68888 2.06994 2.07119 2.07101 2.15784 2.21868 1.90667 1.98902 1.98941 2.00898 1.86917 2.33578 2.07824 1.86760 2.33858 2.07700 1.89094 2.25363 2.13861 1.89040 2.25572 2.13707 2.07674 2.10613 2.10031 2.07894 2.10492 2.09932 2.04670 2.10349 2.13300 2.04863 2.12230 2.11226 2.10897 2.09060 2.08361 2.10942 2.09068 2.08308 2.11710 2.08319 2.08289 2.11531 2.08364 2.08423 -1.96625 1.96241 1.17374 -1.18079 3.14031 -0.00206 0.00008 3.14089 -3.13991 0.00203 0.00027 -3.14098 0.00054 -3.14156 -3.14085 0.00023 -0.00038 -3.14126 3.14104 0.00017 3.14117 -0.00003 -0.00020 -3.14139 -0.00050 3.14077 3.14151 -0.00040 -3.14065 0.00059 0.00038 -3.14156 -3.14073 0.00084 -0.00002 3.14156 3.14129 -0.00035 0.00008 -3.14155 0.00009 -3.14145 3.14129 -0.00026 -0.00007 3.14144 -3.14131 0.00020 -0.00010 3.14147 3.14152 -0.00010 0.00024 -3.14156 -3.14131 0.00008 0.00006 -3.14151 -3.14158 0.00004 -0.00026 3.14154 3.14142 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000020 0.003811 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.724589e-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 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 5 6 23 24 4 5 7 6 8 9 10 11 15 12 16 13 17 14 18 13 19 14 20 21 22 1.4005 1.4124 1.4133 1.0249 1.0249 1.4613 1.4365 1.4151 1.4378 1.4141 1.4075 1.4089 1.4116 1.0959 1.4126 1.0958 1.4123 1.0937 1.4135 1.0954 1.4243 1.0955 1.4229 1.0954 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 2 2 5 1 1 23 4 4 5 3 3 6 1 1 3 1 1 4 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 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 14 14 14 5 6 6 23 24 24 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 123.6126 127.1366 109.2508 113.9107 113.9352 115.0762 107.0942 133.8333 119.0725 107.0054 133.9914 119.0032 108.3415 129.1226 122.5359 108.3081 129.2479 122.444 118.9894 120.6722 120.3384 119.1162 120.6015 120.2823 117.2669 120.5212 122.212 117.3799 121.6083 121.0118 120.8359 119.7819 119.3823 120.8599 119.7874 119.3528 121.2994 119.3575 119.3431 121.1968 119.3825 119.4206 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 2 2 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 1 1 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 1 1 1 1 1 1 1 1 1 1 1 1 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 11 11 11 11 12 12 12 2 2 2 2 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 23 24 23 24 3 9 3 9 4 10 4 10 6 8 6 8 1 9 1 9 11 15 11 15 1 10 1 10 12 16 12 16 13 17 13 17 14 18 14 18 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 -112.6909 112.5579 67.3139 -67.4373 179.9801 -0.049 -0.024 179.947 -179.9701 0.0599 0.0341 -179.9359 0.0159 -180.0137 -179.967 0.0035 0.0046 -179.9687 179.9905 0.0172 179.9643 -0.0006 -0.017 -179.9819 -0.0306 179.9419 179.9937 -0.0338 -179.9389 0.0336 0.0287 -179.9987 -179.9697 0.0207 -0.0024 179.988 179.9739 -0.0139 0.0077 -179.9802 0.0028 -179.9918 179.9679 -0.0268 0.0007 179.991 -179.9719 0.0184 -0.0123 179.9921 179.9975 0.0018 0.0229 -179.9954 -179.9892 -0.0075 0.0124 -179.992 -179.993 0.0026 -0.0276 179.9907 179.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432833 0.000000 2.349987 3.593139 0.000000 2.349962 3.593815 1.458309 0.000000 1.448413 2.461172 1.435377 2.330366 0.000000 1.448289 2.462762 2.330394 1.435422 2.311100 0.000000 3.657856 4.827992 1.390896 2.611763 2.445830 3.704953 0.000000 3.657808 4.829127 2.611734 1.390874 3.704898 2.445867 3.350914 0.000000 2.565642 3.105878 2.468475 3.661008 1.393626 3.677813 2.856068 4.995306 0.000000 2.565545 3.108822 3.661025 2.468468 3.677855 1.393639 4.995345 2.856033 5.012440 0.000000 4.201544 5.165800 2.400016 3.821589 2.775598 4.660546 1.400355 4.720569 2.444556 6.031228 0.000000 4.201516 5.167831 3.821606 2.400037 4.660553 2.775675 4.720605 1.400376 6.031228 2.444546 6.064887 0.000000 3.780355 4.466147 2.789583 4.219859 2.387879 4.646523 2.439666 5.384087 1.399994 6.034833 1.401735 6.607522 0.000000 3.780307 4.468915 4.219882 2.789593 4.646563 2.387950 5.384126 2.439643 6.034844 1.400017 6.607526 1.401701 6.874747 0.000000 4.504651 5.731052 2.157953 2.939399 3.438930 4.259017 1.087658 3.214932 3.943707 5.407764 2.169098 4.612036 3.427120 5.524761 0.000000 4.504625 5.731793 2.939353 2.157934 4.258942 3.438972 3.214896 1.087670 5.407720 3.943684 4.611978 2.169116 5.524713 3.427101 2.731392 0.000000 2.886988 2.964808 3.460479 4.498401 2.170163 4.219111 3.940895 5.874694 1.084882 5.437895 3.427735 6.790049 2.166173 6.605716 5.028518 6.384196 0.000000 2.887154 2.968878 4.498623 3.460575 4.219469 2.170325 5.874930 3.940827 5.438236 1.084848 6.790306 3.427554 6.606018 2.165954 6.384377 5.028460 5.665030 0.000000 5.288507 6.241258 3.387099 4.744715 3.863846 5.694329 2.155456 5.478451 3.421420 7.046412 1.088422 6.862789 2.156280 7.529515 2.493445 5.186001 4.314531 7.842337 0.000000 5.288491 6.243351 4.744717 3.387113 5.694326 3.863931 5.478459 2.155474 7.046403 3.421434 6.862766 1.088429 7.529497 2.156273 5.186029 2.493450 7.842085 4.314322 7.570305 0.000000 4.696971 5.204508 3.879254 5.308113 3.378225 5.675968 3.418876 6.469385 2.152655 7.053745 2.156516 7.697134 1.089900 7.941887 4.316859 6.574387 2.486299 7.561699 2.471074 8.617020 0.000000 4.696900 5.207629 5.308141 3.879270 5.676010 3.378278 6.469435 3.418875 7.053754 2.152666 7.697148 2.156503 7.941890 1.089903 6.574450 4.316864 7.561370 2.485957 8.617052 2.471095 9.001889 0.000000 2.000048 1.029485 4.023575 4.308213 2.676713 3.305004 5.114133 5.621704 2.865049 4.044847 5.193200 6.069009 4.258476 5.414405 6.108215 6.461566 2.390817 3.864264 6.234502 7.154087 4.827986 6.160366 0.000000 2.001280 1.029328 4.304646 4.014807 3.306491 2.666719 5.619364 5.102585 4.051202 2.850466 6.070326 5.178923 5.419371 4.243055 6.457243 6.097483 3.874301 2.376368 7.155442 6.219630 6.167358 4.811791 1.640110 0.000000 1.3911217 0.5866350 0.4148598 -9.90727 -9.90563 -9.90541 -9.90266 -9.90252 -9.90173 -9.90165 -9.89688 -9.89681 -0.93602 -0.81617 -0.77612 -0.74984 -0.70307 -0.68514 -0.65347 -0.65003 -0.57997 -0.55222 -0.53783 -0.52435 -0.48307 -0.48037 -0.45205 -0.43518 -0.41820 -0.40361 -0.39918 -0.38189 -0.38148 -0.37918 -0.36968 -0.32485 -0.32382 -0.31670 -0.31557 -0.30152 -0.29684 -0.25592 -0.23033 -0.22883 -0.19554 -0.16197 -0.05745 -0.02752 -0.02340 0.00514 0.03850 0.08622 0.08963 0.09320 0.10116 0.11527 0.12590 0.13367 0.13761 0.14036 0.15889 0.16394 0.17634 0.18221 0.20323 0.21496 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3.409075 6.555391 3.451124 7.088466 2.172342 7.782931 2.181242 8.007518 1.095939 6.687052 4.353049 7.556382 2.515601 8.719239 2.498200 9.069780 0.000000 2.043399 1.024927 4.237785 4.132528 3.140070 2.908183 5.494370 5.300644 3.715644 3.281739 5.833394 5.504171 5.089181 4.659856 6.391698 6.254151 3.436144 2.923210 6.907942 6.561505 5.785005 5.290437 0.000000 2.043667 1.024919 4.237920 4.133482 3.139565 2.909237 5.494127 5.301900 3.713986 3.282838 5.832376 5.505511 5.087503 4.661007 6.391654 6.255338 3.433806 2.924020 6.906828 6.562910 5.782873 5.291514 1.729555 0.000000 1.3701149 0.5776039 0.4073004 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= 157 157 157 157 157 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 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 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 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 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 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= 5460 NPrTT= 28290 LenC2= 5148 LenP2D= 18039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.55D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.758953172384 -571.793222174553 -0.034269002169 -571.926671688766 -0.133449514214 -571.947503805077 -0.020832116311 -571.979348957480 -0.031845152403 -571.980438461756 -0.001089504276 -571.980484310983 -0.000045849227 -571.980502597361 -0.000018286378 -571.980472299007 0.000030298354 -571.980470775590 0.000001523417 -571.980472769550 -0.000001993960 -571.980472763878 0.000000005673 -571.980472778252 -0.000000014375 -571.980472778505 -0.000000000252 -571.980472778558 -0.000000000053 -571.980472778552 0.000000000006 -571.980472779 16 5.695317617565e+02 -2.949425508616e+03 9.979481934947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.42112635e-03 5.93455091e-01 -3.85899042e-01 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000013461 -0.039594049 0.019605713 -0.000173833 0.023367116 0.000340005 0.012428237 0.013219841 -0.001314591 -0.012458849 0.013180510 -0.001282897 0.021243884 0.001146480 -0.012152265 -0.021252467 0.001297138 -0.012153790 -0.001477892 -0.008267488 0.000751843 0.001485326 -0.008245233 0.000761787 0.001738330 0.008178693 0.000588040 -0.001681418 0.008067116 0.000571177 -0.005417795 -0.011421734 0.000599640 0.005420750 -0.011449413 0.000597886 -0.011263428 0.005202436 0.001027794 0.011276033 0.005244703 0.001034166 0.000805362 -0.005301158 0.000531956 -0.000805051 -0.005287384 0.000529748 -0.003272077 0.006478029 -0.000821953 0.003312486 0.006542165 -0.000856171 -0.003640543 -0.003176471 0.000151207 0.003638457 -0.003166327 0.000152284 -0.003897158 0.000877767 0.000134821 0.003893574 0.000878479 0.000129813 -0.005223489 0.001222676 0.000439184 0.005335022 0.001006109 0.000634600 0.039594049 0.008800584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.003438733246 -572.003446574408 -0.000007841162 -572.003446180611 0.000000393797 -572.003446942978 -0.000000762367 -572.003446951863 -0.000000008885 -572.003446957302 -0.000000005439 -572.003446957365 -0.000000000063 -572.003446957380 -0.000000000015 -572.003446957387 -0.000000000007 -572.003446957 9 5.690755140351e+02 -2.939470989934e+03 9.933339614909e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -14.067478 -14.033464 -9.939873 -9.936200 -9.908177 -9.907831 -9.905377 -9.905293 -9.904503 -9.901300 -9.900225 -9.899040 -9.898838 -9.895260 -0.939956 -0.815716 -0.766187 -0.743335 -0.694972 -0.678919 -0.647768 -0.643457 -0.576911 -0.549049 -0.535038 -0.517303 -0.487153 -0.485820 -0.464345 -0.450180 -0.409058 -0.403686 -0.390128 -0.381796 -0.374761 -0.371405 -0.368790 -0.322872 -0.319645 -0.311613 -0.299096 -0.294091 -0.282978 -0.248221 -0.224473 -0.224161 -0.191948 -0.179227 -0.056902 -0.027279 -0.008712 0.004917 0.039232 0.093864 0.098873 0.102154 0.117513 0.126661 0.134565 0.135987 0.137445 0.138891 0.145091 0.153808 0.172519 0.179292 0.204691 0.211412 0.222389 0.228779 0.239255 0.252814 0.264259 0.266460 0.274488 0.280287 0.291649 0.292001 0.308150 0.317600 0.332792 0.346053 0.346276 0.362469 0.363652 0.365789 0.367401 0.376088 0.378064 0.383545 0.390851 0.395649 0.406275 0.407652 0.417207 0.430794 0.445597 0.446183 0.470221 0.472209 0.474960 0.493477 0.497486 0.520204 0.545196 0.551530 0.583627 0.593520 0.593961 0.602438 0.614126 0.628361 0.649065 0.649897 0.666236 0.690860 0.710204 0.720525 0.756043 0.824147 0.826110 0.887262 0.907577 0.931055 0.933737 0.936646 0.958566 0.975363 0.990049 0.997903 1.006514 1.033721 1.074165 1.127098 1.139877 1.154399 1.169230 1.190758 1.199342 1.242026 1.259758 1.337544 1.354513 1.457625 1.469855 1.504657 22.266273 22.459045 22.536389 22.580556 22.590041 22.610625 22.656080 22.678141 22.696991 22.733600 22.776549 22.813080 31.405827 31.524130 22.046575 22.050371 15.953027 15.953210 15.952374 15.955166 15.956655 15.952293 15.955127 15.955125 15.956484 15.956309 15.955031 15.956327 1.935757 1.708661 1.509234 1.635917 1.664465 1.650767 1.683270 1.764753 1.486245 1.594948 1.609044 1.439256 1.312869 1.395988 1.406881 1.371962 1.396399 1.319392 1.271226 1.265024 1.494219 1.072898 1.325098 1.407859 1.401533 0.971064 1.455238 1.460692 1.237402 1.103712 1.159163 1.769265 1.240102 1.463381 1.379232 1.484526 1.563520 1.487881 1.508871 1.710629 1.676302 1.269056 1.584143 1.412389 1.275432 1.477454 1.144431 1.834254 1.239935 1.239958 1.260673 1.665434 0.913650 1.615733 1.692067 1.183987 1.422318 1.454835 1.199238 1.250213 1.391560 1.659938 1.493399 1.297115 1.398552 1.321687 1.332559 1.380414 1.809438 1.728745 1.928883 1.588806 2.270347 1.935938 1.467833 1.477431 1.803455 1.810209 1.530924 2.096954 2.232206 1.686070 1.554646 2.247336 2.137910 2.407343 1.477616 1.541259 1.959188 2.317984 1.550166 2.461760 2.269383 2.027163 1.794277 2.380773 3.223996 1.705041 2.790028 2.723582 2.024849 2.134875 2.733893 2.810708 2.798913 2.330508 2.357248 3.024724 3.085228 2.983666 2.731217 2.902801 2.993773 3.010727 2.856549 2.969277 2.840462 2.913161 2.834706 2.836037 2.762855 2.659705 2.828916 2.638035 2.664195 2.935563 2.796546 2.853400 3.275362 2.882057 2.891207 4.219855 57.411272 57.406935 57.409833 57.405537 57.400920 57.410294 57.401684 57.397502 57.402309 57.393871 57.384638 57.380942 80.077449 80.065716 5.690755140351D+02 PT2390.900S 2018-03-19T11:36:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15910 0.83113 0.81632 0.71009 0.97828 0.88741 1.21752 0.14755 0.08919 0.43102 1.15924 0.83129 0.83352 0.75059 1.27457 0.82453 0.97855 0.56550 0.14972 0.18596 1.17428 0.81383 0.74777 0.44806 0.90879 0.90842 0.81567 -0.11905 -0.10889 0.22948 1.17428 0.81382 0.74875 0.44849 0.91279 0.90560 0.81180 -0.12094 -0.10846 0.22897 1.17436 0.81383 0.76391 0.32284 0.89086 0.88135 0.81211 -0.06589 -0.03356 0.20683 1.17435 0.81383 0.76156 0.31728 0.88763 0.88540 0.81610 -0.06893 -0.03144 0.20899 1.17437 0.81405 0.74960 0.55518 0.91589 0.93553 0.76310 0.06803 0.17297 0.24545 1.17437 0.81404 0.74998 0.55716 0.91562 0.93740 0.76079 0.06528 0.17488 0.24377 1.17433 0.81412 0.74720 0.53489 0.90000 0.94740 0.78569 0.05364 0.15820 0.24957 1.17432 0.81414 0.74459 0.52543 0.90242 0.93531 0.79777 0.04412 0.17632 0.27122 1.17439 0.81417 0.75166 0.52616 0.91782 0.91651 0.77436 0.06450 0.05473 0.25976 1.17439 0.81417 0.75165 0.52668 0.91867 0.91586 0.77444 0.06709 0.05322 0.25810 1.17442 0.81416 0.75491 0.53566 0.93364 0.90726 0.75706 0.12318 -0.04230 0.25380 1.17442 0.81417 0.75508 0.53407 0.93208 0.90697 0.75889 0.11817 -0.02911 0.25014 0.51607 0.25196 0.51585 0.24993 0.51211 0.22538 0.51462 0.24991 0.51613 0.26252 0.51598 0.26134 0.51600 0.26212 0.51598 0.26201 0.49618 0.20032 0.49618 0.20033 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 N C C C C C C C C C C C C H H H H H H H H H H -0.267620 -0.553456 0.181647 0.184892 0.233353 0.235230 -0.394171 -0.393281 -0.365042 -0.385639 -0.254068 -0.254264 -0.211787 -0.214879 0.231964 0.234222 0.262510 0.235473 0.221354 0.222681 0.221883 0.222009 0.303502 0.303487 0.00000 4.42105670e-01 7.44570255e-01 -3.87938824e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1237 1.8925 -0.0986 2.2032 -74.8660 -65.1850 -86.2239 3.9211 -0.4106 -1.0523 0.5590 10.2400 -10.7989 3.9211 -0.4106 -1.0523 4.2650 14.3992 8.4277 16.4569 -4.0777 3.0946 2.4639 9.8783 2.4512 -0.5387 -2215.8822 -879.5851 -103.0231 -6.3885 12.5240 45.5092 12.8168 22.7865 18.8329 -543.1594 -492.6416 -186.1422 2.5027 3.3379 0.5038 0 -572.003447 4.939E-9 3.005E-5 0.4155663,7.6131687,-8.028735,2.9152221,-0.3052763,-0.7823872 C01 [X(C12H10N2)] 0.4421057 0.7445703 -0.0387939 @ -0.000076394 0.000043406 0.000019706 0.000065441 -0.000112599 -0.000012475 -0.000017832 -0.000056141 -0.000012087 0.000020614 -0.000070946 -0.000000607 -0.000061077 0.000015176 -0.000009333 0.000039422 0.000034175 0.000010306 -0.000015392 0.000029529 0.000013977 0.000008525 0.000032378 0.000002848 0.000015504 -0.000026139 0.000011238 0.000045945 -0.000025003 0.000010230 0.000020273 0.000015038 -0.000003924 -0.000021062 0.000014968 0.000005150 0.000045591 -0.000011693 -0.000014948 -0.000063899 0.000000964 -0.000014366 -0.000001470 0.000010150 -0.000014321 0.000004741 0.000010551 -0.000009388 0.000001479 -0.000019749 -0.000002748 -0.000019959 -0.000012433 -0.000001013 0.000009617 0.000008653 -0.000001023 -0.000009525 0.000009431 0.000001140 0.000009561 -0.000003226 -0.000000812 -0.000006967 -0.000005543 0.000004826 0.000009181 0.000057291 0.000013253 -0.000002318 0.000061761 0.000004371 172.1418 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000276207 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4364.inp" -scrdir="/scratch/" chk=000276207-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276207 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 14 12 12 12 12 12 12 12 12 12 12 12 12 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000032 0.003909 0.001137 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.919624e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.0580509929 160 376 160 48 48 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 0 172.1418 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400507 0.000000 2.309770 3.656216 0.000000 2.311124 3.674831 1.461283 0.000000 1.412357 2.479139 1.436468 2.330840 0.000000 1.413326 2.519697 2.330545 1.437767 2.304017 0.000000 3.638725 4.903433 1.415091 2.646140 2.457925 3.732200 0.000000 3.638730 4.933477 2.646793 1.414110 3.731773 2.457330 3.423494 0.000000 2.546492 3.076672 2.493883 3.681569 1.407537 3.679685 2.881534 5.047267 0.000000 2.549892 3.150296 3.682208 2.495087 3.681394 1.408865 5.048173 2.879627 5.018773 0.000000 4.191884 5.219312 2.435424 3.862469 2.797298 4.690312 1.411596 4.801360 2.472487 6.081820 0.000000 4.194130 5.272193 3.864538 2.436989 4.691738 2.798645 4.802676 1.412554 6.082255 2.471070 6.153195 0.000000 3.768967 4.472858 2.827500 4.257806 2.407762 4.666305 2.466202 5.460762 1.412334 6.066521 1.424253 6.686337 0.000000 3.773792 4.544463 4.260621 2.830541 4.669610 2.411319 5.463025 2.466165 6.068331 1.413476 6.687357 1.422918 6.937424 0.000000 4.497350 5.831982 2.187580 2.988225 3.459987 4.302837 1.095852 3.305137 3.977343 5.483259 2.180869 4.715490 3.459358 5.628005 0.000000 4.497017 5.852656 2.988829 2.185893 4.302184 3.459285 3.304621 1.095792 5.482648 3.975368 4.714113 2.181084 5.626188 3.458623 2.839614 0.000000 2.858258 2.858183 3.481255 4.503907 2.177336 4.196046 3.975064 5.908783 1.093654 5.406985 3.474315 6.814957 2.199427 6.603669 5.070902 6.446992 0.000000 2.881688 2.967889 4.518549 3.491785 4.216623 2.191457 5.923553 3.975024 5.427201 1.095399 6.831143 3.466818 6.620968 2.189348 6.458634 5.070756 5.608347 0.000000 5.286531 6.303248 3.430407 4.796262 3.892608 5.733726 2.174597 5.573486 3.454991 7.109155 1.095487 6.967004 2.181654 7.624578 2.509250 5.304542 4.370742 7.894688 0.000000 5.288617 6.358029 4.797904 3.431304 5.734743 3.893863 5.574006 2.175427 7.109286 3.453845 6.966376 1.095377 7.623209 2.180041 5.305034 2.509288 7.878792 4.360189 7.692719 0.000000 4.695467 5.200498 3.923364 5.351972 3.405846 5.699998 3.450600 6.553198 2.171126 7.086949 2.181678 7.782017 1.096035 8.007738 4.353227 6.685229 2.532826 7.574791 2.498835 8.717946 0.000000 4.700149 5.280541 5.354642 3.926318 5.703109 3.409075 6.555392 3.451124 7.088466 2.172342 7.782931 2.181242 8.007518 1.095939 6.687053 4.353050 7.556382 2.515601 8.719239 2.498200 9.069780 0.000000 2.043399 1.024928 4.237785 4.132528 3.140071 2.908183 5.494371 5.300644 3.715644 3.281739 5.833395 5.504171 5.089181 4.659856 6.391699 6.254151 3.436145 2.923209 6.907942 6.561505 5.785006 5.290436 0.000000 2.043667 1.024918 4.237920 4.133482 3.139565 2.909236 5.494127 5.301901 3.713985 3.282838 5.832376 5.505510 5.087503 4.661007 6.391655 6.255337 3.433807 2.924020 6.906828 6.562910 5.782873 5.291514 1.729555 0.000000 C12H10N2 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 0 172.1418 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3701147 0.5776040 0.4073004 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= 5460 NPrTT= 28290 LenC2= 5148 LenP2D= 18039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.55D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.793221868765 -571.829596601524 -0.036374732759 -571.957941135581 -0.128344534057 -571.969533368733 -0.011592233153 -572.002191045252 -0.032657676519 -572.003452660234 -0.001261614981 -572.003499023866 -0.000046363633 -572.003508553021 -0.000009529155 -572.003451921055 0.000056631966 -572.003450523064 0.000001397991 -572.003452366006 -0.000001842942 -572.003452358487 0.000000007520 -572.003452374937 -0.000000016450 -572.003452375428 -0.000000000492 -572.003452375484 -0.000000000056 -572.003452375490 -0.000000000006 -572.003452375 16 5.690754620155e+02 -2.939470825552e+03 9.933338601679e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047401. 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= 12880 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= 7.17D-15 1.33D-09 XBig12= 6.18D+02 1.82D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.17D-15 1.33D-09 XBig12= 8.14D+01 1.79D+00. 72 vectors produced by pass 2 Test12= 7.17D-15 1.33D-09 XBig12= 5.97D-01 1.16D-01. 72 vectors produced by pass 3 Test12= 7.17D-15 1.33D-09 XBig12= 2.14D-04 1.60D-03. 55 vectors produced by pass 4 Test12= 7.17D-15 1.33D-09 XBig12= 3.17D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 7.17D-15 1.33D-09 XBig12= 4.33D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.33D-09 XBig12= 1.83D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.852 -0.503 153.955 0.000 -0.019 59.099 449.829 0.771 333.937 0.006 -0.058 89.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.200S 2018-03-19T11:42:03.000+01:00 -14.06748 -14.03346 -9.93987 -9.93620 -9.90818 -9.90783 -9.90538 -9.90529 -9.90451 -9.90130 -9.90023 -9.89904 -9.89884 -9.89526 -0.93996 -0.81572 -0.76619 -0.74334 -0.69497 -0.67892 -0.64777 -0.64346 -0.57691 -0.54905 -0.53504 -0.51730 -0.48715 -0.48582 -0.46435 -0.45018 -0.40906 -0.40369 -0.39013 -0.38180 -0.37476 -0.37141 -0.36879 -0.32287 -0.31965 -0.31162 -0.29910 -0.29409 -0.28298 -0.24822 -0.22447 -0.22416 -0.19195 -0.17923 -0.05690 -0.02728 -0.00871 0.00491 0.03923 0.09386 0.09887 0.10214 0.11751 0.12666 0.13456 0.13599 0.13744 0.13889 0.14509 0.15380 0.17252 0.17929 0.20469 0.21141 0.22238 0.22878 0.23926 0.25281 0.26424 0.26643 0.27448 0.28029 0.29163 0.29197 0.30814 0.31760 0.33279 0.34605 0.34628 0.36247 0.36365 0.36579 0.36739 0.37609 0.37806 0.38355 0.39085 0.39563 0.40627 0.40766 0.41720 0.43078 0.44559 0.44618 0.47022 0.47220 0.47494 0.49348 0.49748 0.52021 0.54521 0.55152 0.58363 0.59352 0.59397 0.60244 0.61413 0.62837 0.64906 0.64990 0.66625 0.69086 0.71021 0.72053 0.75604 0.82415 0.82612 0.88726 0.90757 0.93106 0.93374 0.93665 0.95856 0.97536 0.99005 0.99790 1.00650 1.03372 1.07415 1.12710 1.13987 1.15439 1.16922 1.19075 1.19934 1.24203 1.25975 1.33753 1.35450 1.45762 1.46986 1.50465 22.26627 22.45904 22.53639 22.58055 22.59004 22.61062 22.65608 22.67814 22.69699 22.73360 22.77655 22.81308 31.40583 31.52413 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 N C C C C C C C C C C C C H H H H H H H H H H -0.267606 -0.553448 0.181626 0.184906 0.233279 0.235273 -0.394181 -0.393299 -0.364990 -0.385679 -0.254063 -0.254264 -0.211780 -0.214878 0.231970 0.234228 0.262514 0.235487 0.221353 0.222679 0.221880 0.222012 0.303505 0.303477 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 -0.267606 0.053534 0.181626 0.184906 0.233279 0.235273 -0.162212 -0.159071 -0.102477 -0.150192 -0.032710 -0.031585 0.010100 0.007134 0.00000 -4.49104454e-01 7.41393492e-01 -1.21817050e-03 2.26851887e+02 -5.03303798e-01 1.53954603e+02 -1.22570213e-04 -1.89510214e-02 5.90987273e+01 -0.0008 -0.0006 0.0002 5.5628 7.8263 10.1312 108.1710 126.5466 147.4947 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 108.1672 126.5335 147.4934 207.6326 257.8558 281.9426 305.5487 340.9716 417.7456 426.3384 454.7953 516.5829 521.9460 557.8256 567.8953 579.9233 610.1769 630.3967 716.4912 730.8361 750.8143 758.9476 768.3855 781.1401 856.1480 868.2254 898.9558 935.3898 943.9425 973.0842 977.9949 988.1450 1010.2273 1020.4006 1063.2068 1111.9606 1141.3970 1161.2197 1168.2458 1233.6957 1234.0174 1240.6793 1309.5189 1310.1004 1368.2481 1400.4703 1405.4665 1444.3288 1446.6158 1472.8925 1483.7861 1584.0153 1592.2965 1611.9893 1633.7608 1661.1728 3124.7855 3125.9181 3133.2012 3137.4648 3146.1693 3156.3250 3163.5269 3170.4998 3435.5332 3567.0509 4.8074 3.5106 3.4795 4.4984 3.5712 3.1769 5.2447 1.1878 6.4947 3.0355 2.8640 1.5255 4.9251 3.8616 4.4853 3.5219 7.1623 6.2731 5.3070 2.8785 1.4782 1.4893 5.7147 2.5587 1.4308 1.4873 6.9066 1.3946 1.3896 1.3080 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