Gaussian 09 GINC-KIMIK2033 CBGUSER 000287977 EM64L-G09RevD.01 15-Apr-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 110.09230000000001 0 1 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22281.inp" -scrdir="/scratch/" chk=000287977.chk nprocshared=4 mem=7GB #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 000287977 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 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 (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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 6 3 4 10 5 11 7 8 9 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4989 1.4968 1.4775 1.5252 1.5387 1.1005 1.5062 1.1033 1.541 1.5365 1.5421 1.0983 1.0963 1.0979 1.1032 1.0992 1.1038 1.0969 1.0939 1.0933 1.0937 1.0992 1.0933 1.0938 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 4 1 1 2 2 5 2 2 2 7 7 8 3 3 3 12 12 13 1 1 1 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 4 10 4 10 10 5 11 5 11 11 7 8 9 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.8079 119.6568 118.0926 118.7186 123.3381 117.3036 111.2202 123.1789 112.5028 120.2981 118.9661 112.6918 107.8615 112.493 107.5272 109.4216 109.9827 109.5142 110.8089 113.2009 110.5924 107.2759 107.6462 107.0683 108.3141 116.3886 107.7311 108.1976 107.7263 108.187 110.5275 111.3816 112.0066 107.5639 107.609 107.5531 111.841 110.6756 111.5224 107.1765 107.7001 107.7171 111.9047 111.0643 111.198 107.3427 107.6079 107.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 2 2 2 3 3 3 4 4 10 10 1 1 1 3 3 3 10 10 10 1 1 1 2 2 2 11 11 11 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 3 3 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 10 5 11 15 16 17 15 16 17 5 11 5 11 7 8 9 7 8 9 7 8 9 12 13 14 12 13 14 12 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 135.5436 -3.9474 -0.8678 -141.202 153.94 31.8368 -89.7939 82.9768 -39.1264 -160.7572 -141.5953 4.9291 4.2119 150.7363 -81.9341 38.8334 159.4918 -151.9938 -31.2263 89.4321 60.3969 -178.8357 -58.1773 -77.3266 43.2401 163.3841 -148.5964 -28.0296 92.1144 62.9422 -176.4911 -56.3471 60.8226 -179.6628 -59.1606 -61.8484 57.6662 178.1684 177.8141 -62.6713 57.8309 64.81 -54.6168 -174.5157 -175.3227 65.2506 -54.6483 -54.6994 -174.1261 65.975 61.3426 -178.7134 -59.0317 -55.8573 64.0867 -176.2316 -176.1389 -56.1949 63.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3840 LenP2D= 13639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00233 0.00259 0.00289 0.00646 0.00684 0.01769 0.02047 0.03255 0.03744 0.04557 0.04794 0.05072 0.05337 0.05400 0.05442 0.05474 0.05480 0.05523 0.05553 0.05592 0.05854 0.06812 0.07565 0.09992 0.10881 0.12752 0.14320 0.14633 0.15144 0.15543 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16101 0.16149 0.16251 0.17017 0.18845 0.24850 0.27350 0.28308 0.28491 0.28752 0.29302 0.30518 0.31977 0.33158 0.33306 0.33378 0.33445 0.33672 0.33803 0.33940 0.33963 0.34065 0.34126 0.34274 0.34304 0.34358 0.34394 0.34419 0.34437 0.34843 0.37638 RFO step: Lambda=-3.64056251D-07. 1 2 0.00089234 0.00000060 0.00000076 0.00000062 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 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 2.84320 2.87511 2.80039 2.88143 2.90845 2.09239 2.87977 2.07433 2.93559 2.92707 2.93296 2.09093 2.08675 2.09044 2.08847 2.10529 2.08774 2.08865 2.09087 2.09240 2.09035 2.08743 2.08986 2.09210 2.09065 2.09055 2.06529 2.08821 2.07453 2.01118 2.20378 1.98415 1.96761 2.14976 1.94317 2.11598 2.05054 1.98523 1.87732 1.94779 1.89146 1.90650 1.92020 1.92009 1.94309 1.96270 1.91478 1.88653 1.87856 1.87501 1.90476 2.01158 1.88677 1.88963 1.88666 1.88093 1.92287 1.93598 1.94140 1.89064 1.88853 1.88277 1.94636 1.92313 1.92372 1.89342 1.87819 1.89771 1.94318 1.92936 1.93792 1.88125 1.88545 1.88447 2.31235 -0.10285 -0.02750 -2.47995 2.66835 0.53833 -1.56676 1.44083 -0.68918 -2.79428 -2.47402 0.10600 0.10381 2.68383 -1.27727 0.81361 2.93049 -2.54603 -0.45515 1.66173 1.15486 -3.03745 -0.92056 -1.34845 0.77163 2.85719 -2.59448 -0.47440 1.61116 1.08940 -3.07370 -0.98814 1.09085 -3.09901 -1.00334 -1.02608 1.06725 -3.12027 -3.13544 -1.04211 1.05356 1.21511 -0.88864 -2.98309 -2.99449 1.18495 -0.90950 -0.88506 -2.98881 1.19992 1.05025 3.14076 -1.05131 -0.99788 1.09263 -3.09944 -3.09905 -1.00854 1.08257 0.00007 0.00002 0.00006 0.00008 0.00004 -0.00005 -0.00009 -0.00001 -0.00002 -0.00002 -0.00007 0.00003 0.00000 -0.00002 0.00000 -0.00008 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00011 -0.00006 -0.00007 0.00007 0.00002 0.00001 -0.00001 0.00007 -0.00006 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00005 0.00003 -0.00005 -0.00003 -0.00004 -0.00006 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 0.00000 -0.00003 0.00004 0.00005 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00012 -0.00014 0.00013 0.00014 0.00009 -0.00009 -0.00013 0.00003 -0.00009 -0.00001 -0.00006 -0.00005 -0.00009 -0.00012 0.00002 -0.00018 -0.00001 -0.00010 -0.00014 -0.00014 -0.00014 0.00001 -0.00014 -0.00012 -0.00012 -0.00011 -0.00005 -0.00020 -0.00010 0.00015 0.00003 0.00005 -0.00003 -0.00014 0.00028 0.00010 -0.00029 0.00002 0.00003 0.00009 0.00007 -0.00005 -0.00003 -0.00010 0.00010 0.00008 0.00012 -0.00016 -0.00006 -0.00010 0.00017 0.00004 0.00001 -0.00007 -0.00013 -0.00003 -0.00005 0.00007 0.00008 -0.00001 -0.00007 -0.00002 -0.00004 0.00003 0.00025 0.00005 0.00004 -0.00034 0.00008 0.00009 0.00009 -0.00009 -0.00006 -0.00012 0.00016 0.00015 -0.00016 -0.00042 0.00045 0.00038 0.00039 0.00047 0.00040 0.00041 -0.00040 -0.00072 -0.00032 -0.00064 -0.00089 -0.00087 -0.00090 -0.00070 -0.00069 -0.00072 -0.00080 -0.00079 -0.00082 -0.00010 -0.00017 -0.00016 -0.00015 -0.00022 -0.00021 0.00025 0.00018 0.00019 -0.00038 -0.00038 -0.00030 -0.00047 -0.00048 -0.00040 -0.00030 -0.00030 -0.00022 -0.00054 -0.00060 -0.00036 -0.00049 -0.00055 -0.00030 -0.00062 -0.00068 -0.00043 0.00143 0.00142 0.00139 0.00137 0.00136 0.00134 0.00152 0.00151 0.00148 0.00052 0.00004 0.00015 0.00018 -0.00006 -0.00008 -0.00033 0.00001 -0.00002 -0.00005 -0.00023 0.00010 0.00005 0.00001 -0.00001 -0.00019 0.00007 0.00005 -0.00001 -0.00002 -0.00009 0.00006 0.00004 0.00000 0.00002 0.00005 -0.00119 0.00003 -0.00049 0.00005 0.00000 0.00013 0.00020 0.00052 -0.00060 0.00000 -0.00007 0.00003 0.00013 0.00019 -0.00015 0.00002 0.00005 -0.00024 0.00004 0.00029 0.00028 -0.00028 -0.00013 -0.00023 -0.00052 0.00015 -0.00002 0.00019 -0.00007 0.00027 -0.00005 0.00007 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00020 -0.00011 -0.00006 0.00026 -0.00030 0.00015 -0.00017 0.00018 0.00000 -0.00005 -0.00011 -0.00063 -0.00041 -0.00136 -0.00124 0.00137 0.00142 0.00099 0.00190 0.00195 0.00152 0.00000 -0.00007 0.00073 0.00067 -0.00050 -0.00028 -0.00055 -0.00005 0.00017 -0.00010 -0.00076 -0.00054 -0.00081 0.00103 0.00090 0.00098 0.00060 0.00047 0.00056 0.00069 0.00057 0.00065 0.00024 0.00025 0.00032 -0.00008 -0.00007 0.00000 0.00017 0.00018 0.00025 -0.00035 -0.00041 -0.00010 -0.00005 -0.00011 0.00020 -0.00013 -0.00019 0.00012 -0.00016 -0.00018 -0.00032 -0.00026 -0.00028 -0.00042 -0.00016 -0.00018 -0.00032 0.00064 -0.00009 0.00028 0.00032 0.00002 -0.00017 -0.00046 0.00004 -0.00011 -0.00006 -0.00029 0.00005 -0.00004 -0.00012 0.00001 -0.00037 0.00006 -0.00005 -0.00014 -0.00016 -0.00023 0.00007 -0.00010 -0.00012 -0.00010 -0.00006 -0.00124 -0.00017 -0.00058 0.00020 0.00003 0.00018 0.00017 0.00037 -0.00032 0.00010 -0.00035 0.00005 0.00016 0.00028 -0.00008 -0.00003 0.00002 -0.00034 0.00014 0.00037 0.00040 -0.00043 -0.00019 -0.00033 -0.00036 0.00018 -0.00001 0.00012 -0.00020 0.00025 -0.00011 0.00014 0.00007 -0.00001 -0.00011 0.00001 -0.00004 0.00024 0.00013 -0.00001 0.00030 -0.00064 0.00022 -0.00009 0.00027 -0.00009 -0.00011 -0.00023 -0.00047 -0.00026 -0.00152 -0.00166 0.00182 0.00181 0.00138 0.00237 0.00236 0.00193 -0.00040 -0.00079 0.00041 0.00003 -0.00139 -0.00116 -0.00145 -0.00075 -0.00052 -0.00082 -0.00156 -0.00133 -0.00163 0.00093 0.00073 0.00082 0.00045 0.00026 0.00035 0.00095 0.00075 0.00084 -0.00014 -0.00013 0.00002 -0.00056 -0.00055 -0.00040 -0.00013 -0.00012 0.00003 -0.00089 -0.00101 -0.00045 -0.00054 -0.00066 -0.00010 -0.00075 -0.00087 -0.00031 0.00127 0.00124 0.00107 0.00111 0.00108 0.00091 0.00135 0.00133 0.00116 2.84384 2.87501 2.80067 2.88174 2.90847 2.09222 2.87931 2.07437 2.93548 2.92702 2.93267 2.09098 2.08671 2.09033 2.08848 2.10492 2.08780 2.08859 2.09073 2.09224 2.09012 2.08750 2.08976 2.09199 2.09055 2.09049 2.06405 2.08804 2.07395 2.01138 2.20381 1.98433 1.96778 2.15013 1.94285 2.11609 2.05018 1.98527 1.87748 1.94808 1.89138 1.90647 1.92022 1.91975 1.94323 1.96307 1.91518 1.88609 1.87837 1.87467 1.90441 2.01176 1.88676 1.88975 1.88646 1.88118 1.92276 1.93613 1.94147 1.89063 1.88842 1.88278 1.94632 1.92337 1.92385 1.89341 1.87849 1.89707 1.94341 1.92927 1.93819 1.88116 1.88534 1.88424 2.31188 -0.10311 -0.02902 -2.48161 2.67017 0.54014 -1.56539 1.44321 -0.68683 -2.79235 -2.47442 0.10521 0.10422 2.68385 -1.27866 0.81245 2.92904 -2.54678 -0.45567 1.66092 1.15330 -3.03878 -0.92219 -1.34752 0.77236 2.85801 -2.59403 -0.47414 1.61151 1.09034 -3.07295 -0.98730 1.09071 -3.09914 -1.00331 -1.02664 1.06670 -3.12066 -3.13557 -1.04223 1.05359 1.21422 -0.88965 -2.98354 -2.99503 1.18429 -0.90960 -0.88581 -2.98968 1.19961 1.05152 -3.14119 -1.05024 -0.99677 1.09371 -3.09853 -3.09770 -1.00722 1.08373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000032 0.003289 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.515591e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 6 3 4 10 5 11 7 8 9 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.5046 1.5214 1.4819 1.5248 1.5391 1.1072 1.5239 1.0977 1.5534 1.5489 1.5521 1.1065 1.1043 1.1062 1.1052 1.1141 1.1048 1.1053 1.1064 1.1073 1.1062 1.1046 1.1059 1.1071 1.1063 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 2 3 1 1 3 3 4 1 1 2 2 5 2 2 2 7 7 8 3 3 3 12 12 13 1 1 1 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 4 10 4 10 10 5 11 5 11 11 7 8 9 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.3323 119.6459 118.862 115.2319 126.2674 113.6835 112.7357 123.1723 111.3354 121.2369 117.487 113.745 107.5628 111.6003 108.3725 109.2343 110.0194 110.0129 111.3311 112.4543 109.7089 108.09 107.6335 107.43 109.1349 115.2548 108.1042 108.2677 108.0975 107.7694 110.1722 110.9238 111.2342 108.3258 108.2047 107.8747 111.518 110.1874 110.2208 108.4849 107.6122 108.7309 111.3363 110.5442 111.0346 107.7877 108.0282 107.9723 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 2 2 2 3 3 3 4 4 10 10 1 1 1 3 3 3 10 10 10 1 1 1 2 2 2 11 11 11 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 3 3 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 10 5 11 15 16 17 15 16 17 5 11 5 11 7 8 9 7 8 9 7 8 9 12 13 14 12 13 14 12 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 132.4879 -5.8928 -1.5758 -142.0908 152.8852 30.8442 -89.769 82.5536 -39.4873 -160.1005 -141.7508 6.0732 5.948 153.772 -73.1822 46.6164 167.9049 -145.8769 -26.0784 95.2102 66.1687 -174.0328 -52.7442 -77.2607 44.2113 163.705 -148.653 -27.181 92.3128 62.4179 -176.1101 -56.6164 62.5009 -177.5601 -57.4871 -58.7902 61.1488 -178.7782 -179.6475 -59.7085 60.3645 69.6207 -50.9154 -170.9184 -171.5715 67.8924 -52.1106 -50.7103 -171.2464 68.7506 60.1749 -180.0476 -60.2356 -57.1745 62.603 -177.5849 -177.5627 -57.7852 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498877 0.000000 1.496811 1.525240 0.000000 2.605043 1.538685 2.696939 0.000000 2.641294 2.629215 1.506154 3.970517 0.000000 1.477463 2.548672 2.571350 3.816613 3.052265 0.000000 3.276946 2.489322 3.898108 1.540994 5.117879 4.107989 0.000000 2.976797 2.556817 3.055319 1.536497 4.508430 4.387118 2.511994 0.000000 3.858951 2.484916 3.438339 1.542101 4.372005 5.014541 2.525257 2.514333 0.000000 2.245662 1.100515 2.253310 2.191918 2.809707 2.739429 2.742921 3.514926 2.718606 0.000000 2.172962 2.274534 1.103285 2.924344 2.183537 3.427888 4.289798 2.743150 3.583637 3.179773 0.000000 3.071313 3.493267 2.156425 4.828056 1.098325 3.270074 5.955698 5.139920 5.361531 3.778302 2.555560 0.000000 2.889234 2.781668 2.184356 4.251026 1.096312 2.854544 5.159504 5.076469 4.635343 2.548204 3.112217 1.767312 0.000000 3.527764 3.158393 2.153379 4.266779 1.097885 4.103861 5.556023 4.797538 4.291170 3.274354 2.511105 1.772777 1.764598 0.000000 2.103429 3.422989 3.005613 4.674025 3.298276 1.103241 5.068946 4.986142 5.893472 3.737704 3.670788 3.137733 3.242221 4.393239 0.000000 2.198772 2.759097 2.828445 4.185996 2.830123 1.099155 4.491181 5.025922 5.137195 2.535207 3.853679 3.149775 2.252975 3.825010 1.784007 0.000000 2.096350 3.027806 3.450206 4.005170 4.101171 1.103824 3.877829 4.596674 5.319722 3.146805 4.247099 4.372637 3.835540 5.117234 1.782450 1.784360 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3.781241 6.220172 6.113607 5.782749 5.985958 6.010527 5.440076 3.072086 2.510644 3.743642 1.766013 1.770605 0.000000 4.238708 2.753123 3.861457 2.198393 4.537598 5.150649 2.758954 3.482572 1.093779 2.528212 4.253847 5.605001 4.555808 4.433525 6.120196 5.063357 5.415576 3.767989 3.125093 2.558824 3.772946 4.342656 3.804643 0.000000 4.727806 3.456503 4.400651 2.188487 5.414575 5.934157 2.812433 2.736981 1.094562 3.741712 4.386060 6.370564 5.724366 5.293555 6.805155 6.138726 6.135735 3.821522 2.649877 3.164551 3.011836 3.778558 2.600570 1.762998 0.000000 4.014186 2.723925 3.191184 2.190282 3.940110 5.234683 3.487540 2.797815 1.094717 3.045981 3.156538 4.893538 4.370263 3.634661 5.994215 5.315400 5.738943 4.337809 3.824130 3.773896 2.572258 3.775457 3.238616 1.766119 1.765639 0.000000 2.3134570 1.1206509 0.9548184 -9.88488 -9.86970 -9.86712 -9.86149 -0.87314 -0.72898 -0.67390 -0.64089 -0.60885 -0.60544 -0.54885 -0.50299 -0.46989 -0.42506 -0.42034 -0.38968 -0.38019 -0.37183 -0.36446 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15974 0.83039 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-0.9909 1.5267 -55.8243 -59.2871 -57.9832 0.5044 1.1511 -1.8679 1.8739 -1.5889 -0.2850 0.5044 1.1511 -1.8679 -6.2840 4.5383 2.7243 -4.0588 3.7294 3.0391 -2.5155 -1.6062 0.6577 2.4209 -1146.0000 -485.1864 -304.7933 -5.3568 -12.1069 1.5770 23.3669 -16.8979 32.5714 -281.9621 -250.1875 -134.6853 10.8929 -2.0679 0.7501 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 0 110.09230000000001 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504557 0.000000 1.521441 1.524786 0.000000 2.620689 1.539086 2.733176 0.000000 2.678486 2.656545 1.523907 4.022572 0.000000 1.481902 2.564371 2.596395 3.821044 3.088492 0.000000 3.205577 2.494975 3.896994 1.553450 5.150494 4.019830 0.000000 3.040350 2.554057 3.077791 1.548940 4.538351 4.458646 2.529384 0.000000 3.910091 2.506691 3.549134 1.552056 4.495974 5.025054 2.544182 2.540388 0.000000 2.215847 1.107243 2.215241 2.216305 2.777464 2.699454 2.819062 3.532693 2.724742 0.000000 2.175990 2.252757 1.097689 2.956274 2.207794 3.438727 4.270827 2.743065 3.736280 3.143147 0.000000 3.117133 3.527024 2.184783 4.890720 1.106472 3.317909 5.976193 5.191712 5.505325 3.750467 2.592711 0.000000 2.918608 2.803913 2.197081 4.278707 1.104263 2.886775 5.180279 5.099461 4.696261 2.499621 3.130201 1.789542 0.000000 3.563994 3.180805 2.164030 4.317352 1.106216 4.144382 5.613888 4.795057 4.433767 3.255439 2.532461 1.785933 1.781830 0.000000 2.119229 3.442381 3.037067 4.697746 3.328330 1.105171 4.983039 5.083359 5.940309 3.693393 3.697530 3.180126 3.265828 4.431056 0.000000 2.201344 2.759234 2.837267 4.168674 2.850132 1.114070 4.417470 5.067330 5.107215 2.461825 3.856649 3.190463 2.266402 3.849913 1.798453 0.000000 2.105726 3.048459 3.479548 4.002550 4.138685 1.104785 3.765917 4.685528 5.294129 3.124783 4.260793 4.421793 3.865096 5.158111 1.788997 1.792472 0.000000 2.902525 2.752976 3.960893 2.195218 5.275325 3.568420 1.105264 2.760455 3.508480 3.210728 4.320552 5.945207 5.324209 5.913102 4.425286 4.181537 3.127761 0.000000 4.217718 3.474761 4.818702 2.205690 6.117113 5.097972 1.106440 2.791819 2.797189 3.821620 5.036448 6.956611 6.206142 6.484071 6.027494 5.523562 4.791802 1.792995 0.000000 3.560353 2.727888 4.241064 2.210239 5.260089 4.051345 1.107251 3.506720 2.807584 2.595162 4.834110 6.150310 5.060110 5.726991 5.112532 4.201686 3.726350 1.792283 1.789490 0.000000 3.437632 2.904802 2.981394 2.209013 4.294702 4.915807 3.504244 1.106167 2.732118 3.881588 2.349419 4.902933 5.027692 4.344091 5.434366 5.445046 5.349186 3.814833 3.771034 4.377472 0.000000 2.628431 2.735966 3.024498 2.190957 4.543105 3.986915 2.836271 1.104619 3.499753 3.797606 2.662964 5.008770 5.128611 5.003494 4.452376 4.789290 4.161330 2.617609 3.240491 3.835978 1.794046 0.000000 4.041159 3.506614 4.176583 2.192349 5.623351 5.395369 2.706775 1.105907 2.858291 4.379424 3.820334 6.295510 6.150231 5.826166 6.048334 6.022410 5.471494 3.004310 2.508986 3.749457 1.785195 1.796604 0.000000 4.246225 2.766235 3.953216 2.210177 4.651061 5.099412 2.783069 3.515051 1.107092 2.521506 4.390650 5.728432 4.597267 4.593525 6.100344 4.970116 5.315914 3.805285 3.121421 2.590006 3.781536 4.365812 3.848767 0.000000 4.778621 3.480749 4.520431 2.199540 5.553612 5.940134 2.814841 2.772497 1.106324 3.761551 4.555429 6.532694 5.797516 5.456680 6.852135 6.107021 6.097463 3.821458 2.614151 3.192437 3.009777 3.820817 2.644964 1.788278 0.000000 4.123185 2.761833 3.348764 2.205737 4.104580 5.309644 3.516123 2.814455 1.106271 3.041485 3.375885 5.092227 4.460188 3.804551 6.115431 5.339468 5.779356 4.368531 3.826860 3.815868 2.553068 3.780086 3.279034 1.790969 1.789712 0.000000 2.2765401 1.1058267 0.9413660 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3836 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -368.960019455233 -369.048688487010 -0.088669031776 -369.223698033782 -0.175009546772 -369.223625244378 0.000072789404 -369.225082301988 -0.001457057610 -369.225119764072 -0.000037462084 -369.225123260163 -0.000003496091 -369.225119044818 0.000004215346 -369.225119120546 -0.000000075729 -369.225119213754 -0.000000093208 -369.225119250330 -0.000000036575 -369.225119251139 -0.000000000810 -369.225119251185 -0.000000000045 -369.225119251186 -0.000000000002 -369.225119251 14 3.675137659352e+02 -1.841640446090e+03 6.123820009877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31124973. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81721638e-01 -3.59773472e-01 -3.89842151e-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 25 26 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000007277 0.008229438 -0.006407861 0.009804411 -0.000338350 0.013502935 0.004069226 -0.007602144 0.002494042 -0.000161375 -0.001887877 -0.002654568 -0.006725960 -0.001526111 -0.001278515 0.000432876 0.008727876 0.007188281 -0.001205760 0.002931604 0.002267012 -0.005186615 0.005463089 0.001288685 0.000273619 0.000351252 0.000785395 -0.006239797 -0.000399472 -0.002135107 0.001580153 0.001358035 -0.003621114 -0.005323629 -0.000040193 0.003108504 -0.000062696 0.000916307 -0.005309876 0.001735348 -0.004625086 0.001324222 -0.001848056 0.000873878 -0.000001045 -0.001624808 -0.005697424 -0.006224586 -0.000205267 0.000429336 -0.000945312 -0.002898980 0.005102797 0.001506989 0.008043293 -0.000030706 0.001992356 -0.001231420 -0.003070825 -0.008561412 -0.001721494 -0.006432427 0.004436594 -0.002576259 0.003069439 -0.000318181 0.008476533 -0.000244940 -0.000258279 -0.001062516 -0.001507800 -0.008564167 0.007533911 0.000894260 0.002050257 -0.003867460 -0.004943955 0.004334750 0.013502935 0.004388426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -369.228015467662 -369.228041276233 -0.000025808571 -369.228041023880 0.000000252353 -369.228041532894 -0.000000509014 -369.228041534310 -0.000000001416 -369.228041535024 -0.000000000714 -369.228041535038 -0.000000000014 -369.228041535043 -0.000000000005 -369.228041535 8 3.672010283987e+02 -1.834835142100e+03 6.091763652872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31124119. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 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 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 -13.986275 -9.920603 -9.915255 -9.907665 -9.905322 -9.889499 -9.875491 -9.871398 -9.866713 -0.866041 -0.725677 -0.671742 -0.637997 -0.606112 -0.602845 -0.545854 -0.503399 -0.468646 -0.420437 -0.418334 -0.386890 -0.378521 -0.369897 -0.363219 -0.353341 -0.343189 -0.333066 -0.326480 -0.319510 -0.306525 -0.286283 -0.284458 -0.274153 -0.253770 -0.247484 -0.169960 0.079454 0.084056 0.086310 0.090270 0.110132 0.118999 0.122968 0.129871 0.134678 0.138053 0.144403 0.153140 0.172629 0.172723 0.176131 0.180753 0.191030 0.196642 0.200654 0.208287 0.210462 0.217578 0.227084 0.238924 0.256262 0.258197 0.264080 0.283907 0.293485 0.297588 0.300294 0.315198 0.328392 0.343887 0.368587 0.376445 0.389843 0.394088 0.403014 0.412901 0.421409 0.446704 0.453809 0.470125 0.503226 0.538157 0.544150 0.555297 0.603683 0.643073 0.654067 0.722588 0.741006 0.841396 0.858041 0.893185 0.930314 0.960614 0.971710 1.000457 1.023232 1.039556 1.056557 1.075955 1.094640 1.098194 1.114536 1.130893 1.141321 1.154325 1.167441 1.191100 1.231078 1.262245 1.297792 1.308141 1.331920 1.437472 1.504686 22.442192 22.542070 22.585396 22.634075 22.653137 22.655543 22.670066 22.711761 31.535261 22.048704 15.958104 15.956719 15.957969 15.960462 15.956761 15.956645 15.956670 15.956344 1.702539 1.371780 1.500466 1.397211 1.335758 1.325869 1.424286 1.443571 1.301119 1.159447 1.109380 1.004632 0.993141 1.022815 0.989379 1.030699 1.055453 1.000542 1.064205 1.112807 1.055517 1.267840 1.244401 1.282392 1.468567 1.528753 1.699567 1.438522 1.440403 1.282466 1.182523 1.177207 1.181938 1.101913 1.084953 1.068453 1.096490 0.930296 1.243392 0.793763 0.960466 1.038097 1.143259 1.218910 1.276170 0.975124 1.250095 1.193424 1.203024 1.380315 1.416957 1.497201 1.371960 1.364400 1.491913 1.351779 1.861543 1.115444 1.263804 1.291170 1.700126 1.628328 2.260375 1.535790 1.873383 1.542868 2.186219 2.358759 2.725107 2.526434 1.957854 2.293268 2.022676 1.811349 1.774840 1.894106 1.978857 1.883172 2.306258 2.168849 2.659690 2.882853 2.978742 3.013884 3.121432 3.147050 3.002972 2.698276 2.728170 2.678728 2.682055 2.654027 2.670868 2.621130 2.538814 2.579496 2.623966 2.616599 2.653084 2.705727 2.705987 2.917204 2.620401 2.746477 3.124184 3.963650 57.413807 57.405111 57.398178 57.395430 57.391085 57.398974 57.387464 57.380150 80.071707 3.672010283987D+02 PT499.400S 2018-04-15T00:22:23.000+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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.158681 -0.127106 -0.136510 0.322951 -0.723676 -0.642817 -0.745674 -0.756549 -0.741227 0.210885 0.226589 0.219730 0.211553 0.227485 0.227852 0.191515 0.233898 0.231626 0.214619 0.205791 0.201733 0.251822 0.207455 0.208084 0.217402 0.221250 0.00000 -9.88950 -9.87549 -9.87140 -9.86671 -0.86604 -0.72568 -0.67174 -0.63800 -0.60611 -0.60284 -0.54585 -0.50340 -0.46865 -0.42044 -0.41833 -0.38689 -0.37852 -0.36990 -0.36322 -0.35334 -0.34319 -0.33307 -0.32648 -0.31951 -0.30652 -0.28628 -0.28446 -0.27415 -0.25377 -0.24748 -0.16996 0.07945 0.08406 0.08631 0.09027 0.11013 0.11900 0.12297 0.12987 0.13468 0.13805 0.14440 0.15314 0.17263 0.17272 0.17613 0.18075 0.19103 0.19664 0.20065 0.20829 0.21046 0.21758 0.22708 0.23892 0.25626 0.25820 0.26408 0.28391 0.29349 0.29759 0.30029 0.31520 0.32839 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0.02806 0.05078 -0.07294 0.07077 0.14519 0.13828 0.21760 0.07485 -0.49363 -0.02475 -0.17633 0.18273 -0.04003 -0.26102 0.75606 0.53665 -0.17908 -0.33543 -0.42539 -0.14341 -0.24899 -0.01148 0.14803 0.46461 0.44538 0.22968 -0.02626 0.22545 0.01428 -0.01642 0.00732 0.00153 -0.00374 -0.00240 0.00125 0.00343 0.00575 -0.00006 -0.00003 0.00023 0.00001 -0.00049 0.00004 0.00354 0.00119 -0.00055 -0.00076 -0.00045 -0.00072 0.00377 0.02051 -0.00214 -0.01629 0.00239 -0.03239 0.02039 0.03649 -0.01408 0.06791 -0.05854 -0.02808 0.02058 -0.00831 -0.02966 0.05474 0.02317 0.11145 -0.06074 0.10402 -0.03518 0.05652 -0.01311 0.01396 -0.28443 -0.26884 0.19299 -0.58609 0.21232 -0.28193 0.32358 -0.13378 0.01562 -0.01858 -0.50099 -0.06325 0.88610 0.44460 0.97529 -0.29742 -0.43308 0.51136 -0.27482 -0.22772 -0.30631 0.26390 0.53897 0.01801 -0.99677 -0.55799 -0.19902 -0.05049 -0.36404 0.02379 0.88797 0.23834 0.59020 0.22261 -0.67056 0.20449 -0.69835 -0.74430 -0.74501 0.43063 -0.17104 -0.09676 0.16904 -0.34069 0.11633 0.40507 -0.13984 -0.19208 -0.38485 0.26204 -0.31717 0.27820 0.57408 0.24110 -0.79666 -0.11798 0.11144 -0.52707 -0.69418 1.27799 0.14993 0.47125 -0.18198 -0.04360 0.24471 -1.26974 -1.29936 0.42423 0.78841 0.75617 0.01321 0.46102 -0.11410 0.65680 -0.55216 -0.71155 -0.02905 0.43365 -0.08762 -0.03120 0.07204 -0.03773 -0.04149 0.07407 0.02870 -0.10135 0.03914 0.00523 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15977 0.83039 0.86389 0.84270 0.94958 0.93055 1.03094 0.16849 0.16515 0.22414 1.17437 0.81404 0.74553 0.54681 0.86025 0.82906 0.90426 0.00654 0.07523 0.16499 1.17434 0.81418 0.74448 0.53174 0.88937 0.78596 0.92181 0.06151 0.06853 0.14782 1.17440 0.81401 0.73074 0.47487 0.84760 0.85275 0.86127 0.01334 -0.03966 -0.04486 1.17422 0.81434 0.72435 0.70286 0.89445 0.90346 0.91880 0.17267 0.19983 0.20858 1.17430 0.81436 0.73808 0.69101 0.88377 0.91453 0.87567 0.18240 0.17678 0.18404 1.17428 0.81427 0.72525 0.70302 0.90705 0.89330 0.89715 0.22306 0.18861 0.20356 1.17425 0.81427 0.72359 0.71546 0.91893 0.92398 0.86335 0.23126 0.23976 0.14528 1.17428 0.81425 0.72509 0.70624 0.90609 0.87824 0.91237 0.22091 0.16085 0.22824 0.51451 0.28362 0.51933 0.24797 0.50894 0.27198 0.51120 0.27933 0.50783 0.26804 0.51231 0.25912 0.51234 0.30259 0.51209 0.25372 0.50979 0.25710 0.51102 0.28007 0.51197 0.28633 0.51257 0.28866 0.50731 0.24168 0.51136 0.28386 0.51155 0.28396 0.51056 0.27691 0.51083 0.27392 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.165596 -0.121085 -0.139740 0.315548 -0.713560 -0.634951 -0.729548 -0.750123 -0.726561 0.201872 0.232695 0.219080 0.209463 0.224123 0.228571 0.185072 0.234190 0.233102 0.208908 0.201694 0.198778 0.251009 0.204783 0.204486 0.212533 0.215255 0.00000 -2.71434742e-01 -3.89035665e-01 -3.72680410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6899 -0.9888 -0.9473 1.5333 -55.8300 -59.5330 -58.0876 0.5902 1.1325 -1.9368 1.9869 -1.7161 -0.2707 0.5902 1.1325 -1.9368 -6.4429 3.8652 2.2415 -4.2223 3.6370 2.7558 -2.9853 -1.3928 0.5232 2.5152 -1159.3309 -487.3177 -317.8937 -3.7666 -15.7462 2.2209 27.4543 -19.9515 37.9387 -284.8465 -256.3653 -135.9549 11.9908 -1.9873 1.0881 0 -369.2280415 6.798E-9 8.192E-5 1.4771985,-1.2759065,-0.201292,0.438777,0.842002,-1.4399394 C01 [X(C8H17N1)] -0.2714347 -0.3890357 -0.3726804 @ -0.000023520 0.000143237 0.000376718 0.000024328 -0.000193853 -0.000296799 -0.000169932 -0.000047565 -0.000079835 0.000001074 0.000074285 0.000034485 0.000187299 0.000074312 0.000085831 -0.000021140 -0.000113225 -0.000255970 0.000040058 -0.000050763 0.000005066 0.000051084 -0.000121481 -0.000029350 -0.000068686 0.000069868 0.000015122 0.000026243 0.000008194 0.000044144 0.000027367 0.000007267 -0.000011434 -0.000051397 0.000004264 -0.000014195 -0.000039572 -0.000023510 0.000000301 -0.000040313 0.000015612 -0.000017571 0.000031752 0.000022514 0.000033308 0.000015626 0.000045495 0.000073531 0.000013875 0.000029215 0.000005777 0.000000775 -0.000007055 -0.000003122 -0.000010062 0.000003709 -0.000008422 0.000004928 0.000004226 0.000026489 -0.000008975 0.000040138 -0.000032316 0.000021863 0.000027521 0.000034353 -0.000012909 0.000031913 -0.000001225 0.000006198 -0.000016528 0.000016712 -0.000014802 -0.000010307 0.000006220 0.000008841 -0.000017485 -0.000007816 110.09230000000001 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000287977 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22706.inp" -scrdir="/scratch/" chk=000287977-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 000287977 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000408 0.000093 0.048726 0.016865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.482335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.2297044036 124 284 124 36 36 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 26 26 26 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 0 110.09230000000001 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504557 0.000000 1.521441 1.524786 0.000000 2.620688 1.539086 2.733176 0.000000 2.678486 2.656545 1.523907 4.022571 0.000000 1.481903 2.564372 2.596396 3.821044 3.088492 0.000000 3.205577 2.494975 3.896994 1.553450 5.150495 4.019830 0.000000 3.040350 2.554057 3.077791 1.548940 4.538351 4.458647 2.529384 0.000000 3.910091 2.506690 3.549133 1.552056 4.495974 5.025054 2.544182 2.540387 0.000000 2.215847 1.107243 2.215241 2.216306 2.777465 2.699454 2.819062 3.532694 2.724742 0.000000 2.175990 2.252757 1.097688 2.956274 2.207794 3.438727 4.270827 2.743064 3.736280 3.143147 0.000000 3.117132 3.527023 2.184783 4.890719 1.106472 3.317909 5.976193 5.191712 5.505324 3.750467 2.592711 0.000000 2.918607 2.803913 2.197081 4.278706 1.104264 2.886774 5.180278 5.099461 4.696261 2.499621 3.130201 1.789542 0.000000 3.563994 3.180805 2.164030 4.317352 1.106215 4.144383 5.613888 4.795057 4.433767 3.255440 2.532461 1.785933 1.781830 0.000000 2.119229 3.442381 3.037067 4.697746 3.328331 1.105172 4.983040 5.083359 5.940309 3.693394 3.697530 3.180126 3.265829 4.431056 0.000000 2.201344 2.759234 2.837268 4.168673 2.850133 1.114069 4.417470 5.067330 5.107215 2.461824 3.856649 3.190464 2.266402 3.849914 1.798454 0.000000 2.105726 3.048460 3.479549 4.002550 4.138685 1.104785 3.765917 4.685528 5.294129 3.124783 4.260794 4.421793 3.865096 5.158111 1.788997 1.792471 0.000000 2.902526 2.752976 3.960894 2.195218 5.275325 3.568420 1.105263 2.760455 3.508479 3.210728 4.320553 5.945207 5.324209 5.913102 4.425286 4.181537 3.127761 0.000000 4.217719 3.474762 4.818702 2.205691 6.117113 5.097973 1.106440 2.791820 2.797189 3.821620 5.036449 6.956611 6.206143 6.484072 6.027494 5.523562 4.791803 1.792995 0.000000 3.560352 2.727888 4.241064 2.210239 5.260089 4.051344 1.107251 3.506720 2.807584 2.595162 4.834110 6.150309 5.060110 5.726991 5.112532 4.201685 3.726350 1.792282 1.789490 0.000000 3.437632 2.904802 2.981394 2.209012 4.294702 4.915807 3.504243 1.106166 2.732117 3.881588 2.349420 4.902934 5.027692 4.344092 5.434366 5.445046 5.349186 3.814832 3.771034 4.377472 0.000000 2.628431 2.735966 3.024498 2.190957 4.543105 3.986915 2.836271 1.104619 3.499752 3.797606 2.662964 5.008770 5.128610 5.003494 4.452376 4.789290 4.161330 2.617609 3.240491 3.835977 1.794047 0.000000 4.041159 3.506614 4.176582 2.192348 5.623351 5.395369 2.706774 1.105907 2.858291 4.379424 3.820334 6.295510 6.150231 5.826166 6.048334 6.022409 5.471494 3.004310 2.508986 3.749456 1.785195 1.796604 0.000000 4.246224 2.766235 3.953216 2.210177 4.651062 5.099412 2.783068 3.515051 1.107093 2.521506 4.390650 5.728432 4.597267 4.593526 6.100344 4.970116 5.315914 3.805284 3.121420 2.590006 3.781536 4.365812 3.848767 0.000000 4.778621 3.480749 4.520431 2.199541 5.553612 5.940134 2.814840 2.772497 1.106324 3.761552 4.555429 6.532694 5.797516 5.456680 6.852136 6.107021 6.097463 3.821457 2.614151 3.192437 3.009777 3.820818 2.644964 1.788278 0.000000 4.123184 2.761833 3.348763 2.205738 4.104580 5.309644 3.516123 2.814455 1.106271 3.041486 3.375884 5.092226 4.460187 3.804550 6.115431 5.339468 5.779356 4.368531 3.826860 3.815868 2.553068 3.780086 3.279034 1.790970 1.789713 0.000000 C8H17N 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 0 110.09230000000001 AuxInfo=1/0/N:5,7,8,9,6,3,2,4,1/E:(2,3,4)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s1;s4;s4;s4;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2765399 1.1058268 0.9413661 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= 3916 NPrTT= 19155 LenC2= 3836 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -368.975392555921 -369.058870842704 -0.083478286784 -369.226616059657 -0.167745216953 -369.226385251228 0.000230808429 -369.227886074863 -0.001500823635 -369.227919053997 -0.000032979134 -369.227922980951 -0.000003926955 -369.228047809221 -0.000124828270 -369.228047841406 -0.000000032185 -369.228047912670 -0.000000071264 -369.228047931905 -0.000000019234 -369.228047933927 -0.000000002022 -369.228047934018 -0.000000000092 -369.228047934015 0.000000000003 -369.228047934024 -0.000000000008 -369.228047934 15 3.672010764949e+02 -1.834835211021e+03 6.091763821885e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31124331. IVT= 66430 IEndB= 66430 NGot= 939524096 MDV= 909422542 LenX= 909422542 LenY= 909406725 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31130231. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.91D-15 1.23D-09 XBig12= 8.47D+01 2.26D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 1.35D+01 6.80D-01. 78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 1.22D-02 1.25D-02. 78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 1.70D-06 1.30D-04. 29 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 8.05D-11 8.33D-07. 3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 1.83D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.162 0.626 93.070 -1.670 -1.213 81.751 147.616 0.763 148.796 -5.657 -1.606 137.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.400S 2018-04-15T00:25:51.000+02:00 -13.98626 -9.92060 -9.91525 -9.90766 -9.90532 -9.88950 -9.87549 -9.87140 -9.86672 -0.86604 -0.72568 -0.67174 -0.63800 -0.60611 -0.60285 -0.54585 -0.50340 -0.46865 -0.42043 -0.41833 -0.38689 -0.37852 -0.36990 -0.36322 -0.35334 -0.34319 -0.33307 -0.32648 -0.31951 -0.30653 -0.28628 -0.28446 -0.27416 -0.25377 -0.24748 -0.16996 0.07946 0.08406 0.08632 0.09027 0.11013 0.11900 0.12297 0.12987 0.13468 0.13805 0.14441 0.15314 0.17262 0.17272 0.17613 0.18075 0.19103 0.19665 0.20066 0.20829 0.21046 0.21758 0.22708 0.23893 0.25626 0.25820 0.26408 0.28391 0.29349 0.29759 0.30029 0.31519 0.32840 0.34389 0.36858 0.37644 0.38985 0.39409 0.40302 0.41290 0.42141 0.44670 0.45380 0.47014 0.50323 0.53817 0.54417 0.55534 0.60368 0.64308 0.65409 0.72258 0.74101 0.84143 0.85804 0.89319 0.93032 0.96060 0.97171 1.00047 1.02324 1.03955 1.05656 1.07595 1.09464 1.09820 1.11453 1.13089 1.14132 1.15432 1.16744 1.19110 1.23108 1.26225 1.29780 1.30815 1.33190 1.43747 1.50468 22.44219 22.54207 22.58540 22.63408 22.65314 22.65554 22.67007 22.71176 31.53527 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.165614 -0.120875 -0.139758 0.315666 -0.713626 -0.634945 -0.729539 -0.750350 -0.726633 0.201741 0.232677 0.219097 0.209481 0.224140 0.228572 0.185078 0.234185 0.233105 0.208904 0.201690 0.198832 0.251041 0.204829 0.204491 0.212542 0.215270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.165614 0.080866 0.092919 0.315666 -0.060908 0.012889 -0.085839 -0.095649 -0.094330 0.00000 -2.80456057e-01 -2.44504828e-01 -4.74743813e-01 1.03161855e+02 6.25829068e-01 9.30703887e+01 -1.66975145e+00 -1.21314111e+00 8.17509146e+01 -18.1312 -9.9827 -6.7289 0.0007 0.0008 0.0009 49.7927 124.1762 145.7774 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 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 48.9818 124.1581 145.7449 170.5793 174.9300 194.8777 239.0755 243.0479 264.4171 269.4362 301.2397 316.1788 339.6858 404.2974 419.6060 504.4774 519.4967 698.1870 749.9793 777.0488 863.6329 923.3088 928.1868 940.1501 975.7702 999.6816 1006.9599 1019.4968 1033.0491 1079.4527 1099.2981 1119.9437 1129.3506 1155.0419 1211.9913 1225.1229 1252.9952 1291.1611 1330.2751 1364.6816 1367.2879 1386.1939 1389.2926 1406.5381 1430.7544 1456.8282 1460.8697 1463.1328 1464.9126 1470.7784 1477.4521 1479.0199 1480.3108 1484.0242 1498.1874 2909.5772 2962.5550 2965.5945 2973.6194 2977.5433 2991.4064 3027.3936 3055.0121 3060.9013 3061.9317 3062.4472 3068.1693 3073.2537 3074.2312 3075.3064 3083.3683 3100.5191 2.7549 1.9483 1.2490 1.5789 1.4096 1.1292 1.0451 1.6358 1.2985 2.2085 2.5064 2.5875 2.2733 2.4517 2.5460 2.5222 3.0929 4.3140 3.3017 3.7596 1.9337 1.6129 1.6477 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