Gaussian 09 GINC-KIMIK2029 CBGUSER 000291895 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5829.inp" -scrdir="/scratch/" chk=000291895.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 000291895 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 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 4 10 18 10 25 26 5 6 11 7 12 13 8 14 15 9 16 17 19 20 21 22 23 24 1.222 1.4964 1.4122 1.0187 1.4214 1.0079 1.0148 1.5402 1.5454 1.1276 1.5346 1.1066 1.1082 1.524 1.1079 1.1122 1.5266 1.1081 1.1085 1.0955 1.0975 1.0955 1.0959 1.0962 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 10 25 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 19 19 20 7 7 7 22 22 23 1 1 2 2 2 2 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 10 10 10 10 18 18 25 26 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 117.5126 114.6583 118.7575 120.0204 114.983 113.1214 108.8115 111.7546 106.6913 112.2155 109.5256 107.6729 112.0987 110.7787 108.8083 109.9447 109.7007 105.2749 114.74 108.716 108.3486 109.7911 109.6014 105.2017 111.6739 109.886 109.7778 109.8147 109.9536 105.5544 112.0274 110.712 111.8978 107.184 107.9008 106.8568 111.7084 111.056 111.7511 107.3024 107.4325 107.3521 123.5883 120.7094 115.6976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 18 18 18 4 4 18 18 25 25 26 26 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 5 6 11 5 6 11 1 3 1 3 1 2 1 2 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -161.8936 73.6351 -43.8098 51.3882 -73.0831 169.4721 13.6245 -167.1532 158.9522 -21.8255 153.2583 -25.9883 12.9427 -166.3038 69.7116 -53.507 -168.7783 -166.0895 70.6919 -44.5794 -46.5671 -169.7857 74.943 61.8523 -174.7986 -60.967 -60.6951 62.654 176.4857 178.7052 -57.9457 55.886 179.207 57.0897 -58.5747 -57.106 -179.2232 65.1123 58.2105 -63.9068 -179.5712 58.2712 177.8554 -63.0596 -64.501 55.0833 174.1682 -179.5862 -60.002 59.083 -60.193 -179.9479 60.2054 61.9653 -57.7897 -177.6364 177.6897 57.9348 -61.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 4278 NPrTT= 21168 LenC2= 4104 LenP2D= 14127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00234 0.00308 0.00376 0.00413 0.00439 0.00488 0.00930 0.01413 0.01488 0.03338 0.03490 0.03520 0.03828 0.04730 0.04790 0.04812 0.04955 0.05455 0.05497 0.05535 0.05616 0.05934 0.06135 0.08402 0.08510 0.08837 0.12243 0.12321 0.12461 0.15310 0.15770 0.15979 0.15991 0.16000 0.16004 0.16016 0.16051 0.16105 0.17451 0.18425 0.21870 0.22051 0.22130 0.23358 0.24907 0.26391 0.28361 0.29087 0.29662 0.29918 0.30708 0.31760 0.32250 0.32510 0.32782 0.32796 0.32818 0.32845 0.33118 0.33981 0.34134 0.34154 0.34181 0.34323 0.35493 0.40480 0.43223 0.44589 0.45459 0.47897 0.79737 RFO step: Lambda=-2.90053162D-07. 1 2 3 0.00189299 0.00000343 0.00000000 0.00002505 0.00002502 0.00002502 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.40072 2.79557 2.63165 1.92923 2.64524 1.92284 1.92070 2.92607 2.93973 2.09199 2.92048 2.10007 2.09480 2.91804 2.09545 2.09091 2.91686 2.09485 2.09349 2.08952 2.08837 2.09131 2.09118 2.08900 2.09177 2.11964 2.05643 2.10027 2.16544 2.03373 2.08068 1.91766 1.95140 1.84183 1.97624 1.90140 1.86912 1.98309 1.92030 1.88747 1.90955 1.90922 1.84930 2.00525 1.88531 1.87718 1.91281 1.91534 1.86234 1.96917 1.90093 1.90721 1.91421 1.91789 1.85059 1.95515 1.93140 1.93943 1.87545 1.88738 1.87171 1.93951 1.94397 1.93966 1.88023 1.87689 1.88064 2.14821 2.12428 2.01069 -2.55935 1.51407 -0.51204 0.70736 -1.50240 2.75468 0.02492 -3.12074 3.03829 -0.10737 3.04992 -0.08766 -0.00297 -3.14056 1.18180 -0.96592 -2.97829 -2.90569 1.22977 -0.78259 -0.82800 -2.97572 1.29510 1.10635 -3.03589 -1.03172 -1.07120 1.06975 3.07392 3.11579 -1.02644 0.97772 -3.10565 1.04769 -0.96660 -0.95204 -3.08189 1.18701 1.06659 -1.06325 -3.07754 1.09650 -3.09421 -1.01676 -1.02959 1.06288 3.14033 -3.06930 -0.97682 1.10062 -1.03548 -3.13203 1.05397 1.08687 -1.00968 -3.10686 3.11464 1.01809 -1.07910 0.00027 -0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00003 0.00004 0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00006 0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00007 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00009 0.00001 -0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00032 -0.00002 0.00004 0.00012 0.00011 0.00013 0.00006 0.00012 0.00020 -0.00012 0.00005 0.00005 0.00000 0.00010 0.00000 -0.00006 0.00007 0.00003 -0.00003 0.00007 0.00006 0.00010 0.00009 0.00006 0.00011 0.00018 -0.00009 -0.00047 -0.00052 0.00008 0.00002 0.00003 0.00009 -0.00040 0.00033 -0.00013 0.00002 0.00013 -0.00003 -0.00002 -0.00008 -0.00010 0.00009 0.00015 -0.00007 0.00006 -0.00016 -0.00016 0.00019 -0.00001 -0.00005 -0.00009 -0.00001 0.00005 0.00012 -0.00004 -0.00001 -0.00010 0.00004 0.00007 0.00004 -0.00005 -0.00007 -0.00006 0.00010 0.00001 0.00008 -0.00003 0.00003 0.00000 -0.00127 -0.00180 -0.00163 -0.00034 -0.00087 -0.00070 0.00044 0.00138 -0.00044 0.00050 0.00071 -0.00022 0.00122 0.00029 -0.00022 -0.00019 -0.00027 0.00018 0.00021 0.00013 0.00032 0.00035 0.00027 0.00034 0.00017 0.00039 -0.00004 -0.00021 0.00001 -0.00009 -0.00026 -0.00004 -0.00027 -0.00021 -0.00028 -0.00028 -0.00022 -0.00029 -0.00027 -0.00021 -0.00028 -0.00041 -0.00038 -0.00040 -0.00029 -0.00027 -0.00028 -0.00034 -0.00031 -0.00033 -0.00006 -0.00010 -0.00011 -0.00013 -0.00018 -0.00019 0.00003 -0.00002 -0.00002 0.00008 0.00004 0.00000 -0.00010 -0.00005 -0.00013 -0.00008 -0.00009 0.00002 0.00000 0.00000 -0.00008 0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00004 -0.00002 -0.00009 -0.00006 -0.00013 -0.00009 -0.00008 -0.00009 -0.00016 -0.00013 0.00016 -0.00026 0.00023 0.00010 0.00005 0.00014 -0.00021 0.00018 -0.00011 -0.00009 -0.00004 0.00006 0.00018 -0.00009 -0.00008 -0.00004 0.00002 0.00010 -0.00003 0.00000 -0.00005 -0.00005 -0.00017 0.00005 0.00009 0.00000 0.00003 0.00002 -0.00006 -0.00011 0.00005 -0.00001 0.00006 0.00007 -0.00005 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00014 -0.00011 0.00024 -0.00237 -0.00274 -0.00258 -0.00112 -0.00150 -0.00134 0.00186 0.00055 0.00056 -0.00074 0.00094 0.00223 0.00013 0.00141 -0.00007 0.00002 -0.00007 0.00029 0.00038 0.00030 0.00022 0.00031 0.00022 0.00012 0.00020 0.00018 -0.00020 -0.00012 -0.00014 -0.00011 -0.00003 -0.00005 -0.00022 -0.00015 -0.00025 -0.00023 -0.00016 -0.00025 -0.00037 -0.00029 -0.00039 -0.00126 -0.00139 -0.00134 -0.00140 -0.00153 -0.00148 -0.00131 -0.00144 -0.00139 -0.00042 -0.00042 -0.00043 -0.00047 -0.00047 -0.00048 -0.00043 -0.00043 -0.00044 0.00040 0.00002 0.00003 0.00002 0.00006 -0.00001 -0.00002 0.00003 0.00022 -0.00011 0.00005 -0.00003 0.00002 0.00015 -0.00004 -0.00006 0.00008 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00011 -0.00013 -0.00022 -0.00065 0.00043 0.00024 0.00008 0.00023 -0.00062 0.00051 -0.00024 -0.00007 0.00010 0.00003 0.00016 -0.00016 -0.00018 0.00005 0.00018 0.00002 0.00004 -0.00017 -0.00020 0.00014 -0.00019 0.00001 0.00000 -0.00001 0.00008 0.00014 -0.00009 -0.00012 -0.00005 0.00003 0.00013 0.00012 -0.00010 -0.00005 -0.00007 0.00012 0.00004 0.00007 -0.00017 -0.00008 0.00025 -0.00363 -0.00453 -0.00421 -0.00147 -0.00238 -0.00205 0.00231 0.00195 0.00011 -0.00025 0.00165 0.00200 0.00136 0.00171 -0.00029 -0.00017 -0.00033 0.00047 0.00059 0.00042 0.00054 0.00066 0.00049 0.00045 0.00037 0.00057 -0.00024 -0.00032 -0.00013 -0.00021 -0.00028 -0.00009 -0.00050 -0.00036 -0.00053 -0.00051 -0.00038 -0.00054 -0.00064 -0.00051 -0.00067 -0.00167 -0.00177 -0.00173 -0.00169 -0.00180 -0.00176 -0.00165 -0.00175 -0.00171 -0.00048 -0.00053 -0.00054 -0.00060 -0.00065 -0.00067 -0.00040 -0.00045 -0.00046 2.40112 2.79559 2.63169 1.92925 2.64530 1.92284 1.92068 2.92610 2.93995 2.09187 2.92053 2.10005 2.09482 2.91819 2.09542 2.09085 2.91694 2.09484 2.09344 2.08950 2.08836 2.09128 2.09117 2.08898 2.09179 2.11975 2.05630 2.10005 2.16479 2.03416 2.08092 1.91775 1.95164 1.84121 1.97675 1.90116 1.86904 1.98319 1.92034 1.88763 1.90938 1.90904 1.84935 2.00543 1.88533 1.87721 1.91265 1.91513 1.86248 1.96898 1.90093 1.90721 1.91420 1.91796 1.85073 1.95506 1.93128 1.93938 1.87548 1.88751 1.87183 1.93941 1.94392 1.93960 1.88035 1.87693 1.88072 2.14804 2.12420 2.01093 -2.56298 1.50954 -0.51624 0.70589 -1.50477 2.75263 0.02723 -3.11879 3.03839 -0.10763 3.05157 -0.08566 -0.00161 -3.13884 1.18151 -0.96609 -2.97862 -2.90522 1.23036 -0.78217 -0.82747 -2.97507 1.29559 1.10680 -3.03552 -1.03115 -1.07144 1.06943 3.07379 3.11559 -1.02673 0.97763 -3.10615 1.04733 -0.96713 -0.95255 -3.08227 1.18647 1.06595 -1.06376 -3.07821 1.09484 -3.09598 -1.01849 -1.03129 1.06108 3.13857 -3.07094 -0.97857 1.09891 -1.03595 -3.13256 1.05343 1.08627 -1.01033 -3.10753 3.11424 1.01764 -1.07956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000034 0.006994 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.481098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 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 4 10 18 10 25 26 5 6 11 7 12 13 8 14 15 9 16 17 19 20 21 22 23 24 1.2704 1.4794 1.3926 1.0209 1.3998 1.0175 1.0164 1.5484 1.5556 1.107 1.5455 1.1113 1.1085 1.5442 1.1089 1.1065 1.5435 1.1085 1.1078 1.1057 1.1051 1.1067 1.1066 1.1055 1.1069 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 10 10 10 25 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 19 19 20 7 7 7 22 22 23 1 1 2 2 2 2 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 10 10 10 10 18 18 25 26 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 121.4461 117.8247 120.3368 124.0705 116.524 119.214 109.874 111.8072 105.5289 113.2301 108.942 107.0924 113.6229 110.0254 108.1438 109.4089 109.3903 105.9572 114.8924 108.0202 107.5543 109.5961 109.7408 106.7044 112.8249 108.9151 109.2753 109.6762 109.8868 106.0309 112.0221 110.661 111.1212 107.4552 108.1388 107.2413 111.1258 111.3815 111.1346 107.7291 107.5381 107.753 123.0836 121.7122 115.2038 -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 = 0.0|-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 = 0.0001 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 10 10 10 18 18 18 4 4 18 18 25 25 26 26 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 5 6 11 5 6 11 1 3 1 3 1 2 1 2 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -146.6401 86.7499 -29.3376 40.5289 -86.0811 157.8315 1.4279 -178.805 174.081 -6.152 174.7478 -5.0227 -0.1701 -179.9406 67.712 -55.3434 -170.6433 -166.4839 70.4608 -44.8391 -47.441 -170.4963 74.2038 63.389 -173.9438 -59.1134 -61.3751 61.2921 176.1225 178.5218 -58.8109 56.0195 -177.9406 60.0281 -55.3819 -54.5479 -176.5793 68.0108 61.1114 -60.92 -176.3299 62.825 -177.2852 -58.2562 -58.9913 60.8985 179.9274 -175.8577 -55.9679 63.061 -59.3285 -179.4521 60.3881 62.2733 -57.8503 -178.01 178.4557 58.3321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323086 0.000000 2.299497 2.399056 0.000000 2.810156 1.496411 3.756845 0.000000 4.245464 2.469345 4.862980 1.540158 0.000000 3.300329 2.518269 4.334225 1.545390 2.561278 0.000000 4.662424 3.064539 5.221874 2.550567 1.534593 3.913721 0.000000 4.345697 3.086771 4.700498 2.585009 3.108866 1.524041 4.597661 0.000000 6.183039 4.437378 6.577362 3.907430 2.532942 5.081219 1.526570 5.520372 0.000000 1.221966 1.412169 1.421421 2.487130 3.763410 3.165835 4.210984 3.882084 5.668060 0.000000 2.497230 2.116568 4.024846 1.127556 2.191876 2.172006 2.700941 3.524438 4.146606 2.626135 0.000000 4.796221 2.677144 4.945789 2.192211 1.106564 2.910974 2.176687 2.887780 2.760722 4.079530 3.114162 0.000000 4.920950 3.418516 5.809635 2.168132 1.108215 2.677381 2.174793 3.241869 2.766283 4.620295 2.612108 1.760332 0.000000 4.040250 3.459361 5.364842 2.171303 2.815302 1.107934 4.134886 2.166487 5.157557 4.110709 2.467933 3.326413 2.484854 0.000000 2.732661 2.761372 4.000086 2.169677 3.505996 1.112243 4.698836 2.167282 5.996913 2.876190 2.450386 3.905462 3.702374 1.763762 0.000000 4.523927 3.464085 5.495588 2.776875 2.177074 4.127386 1.108085 5.108444 2.169120 4.354636 2.457746 3.094313 2.537649 4.190735 4.771986 0.000000 4.370869 2.719584 4.554628 2.787089 2.176007 4.278031 1.108515 4.889522 2.171220 3.758239 2.975087 2.547134 3.092998 4.736887 4.923695 1.765054 0.000000 3.190291 1.018662 2.580266 2.132802 2.672993 2.892197 3.363713 2.936873 4.514779 2.101440 3.005132 2.442319 3.654660 3.889292 3.272875 4.021811 2.951478 0.000000 5.106038 3.464128 5.341776 2.857796 2.793639 2.185211 4.287346 1.095491 4.939814 4.532947 3.875007 2.315907 2.803430 2.557902 3.095840 4.942987 4.685475 3.158553 0.000000 5.008574 4.087301 5.464936 3.528688 4.089052 2.170330 5.604363 1.097501 6.479573 4.695147 4.333243 3.898445 4.028103 2.479394 2.509750 6.046209 5.959637 3.969566 1.764944 0.000000 4.162031 2.823982 4.008765 2.891979 3.539036 2.183626 4.889859 1.095515 5.870137 3.486852 3.885973 3.156389 3.956344 3.090970 2.520536 5.489313 4.939569 2.437419 1.771444 1.761240 0.000000 6.694057 5.058391 7.330112 4.233753 2.805429 5.188175 2.183840 5.645811 1.095942 6.298228 4.416647 3.121011 2.584713 5.034764 6.159080 2.539794 3.095126 5.187755 4.995159 6.493061 6.176164 0.000000 6.698537 5.107096 7.059922 4.719397 3.490567 6.010420 2.175886 6.537656 1.096184 6.219530 4.796860 3.772574 3.775039 6.100029 6.854186 2.503620 2.506883 5.235975 6.004405 7.519752 6.830371 1.765590 0.000000 6.593903 4.582544 6.655537 4.242614 2.806027 5.311347 2.184118 5.450775 1.095609 5.903625 4.726366 2.580335 3.133293 5.500316 6.280087 3.093526 2.542218 4.411500 4.742320 6.414936 5.695201 1.766600 1.765886 0.000000 3.162940 2.612678 1.007931 4.097742 4.937723 4.825968 5.166311 5.009677 6.386799 2.114223 4.497272 4.859613 5.967749 5.878998 4.683665 5.586176 4.364588 2.487243 5.487377 5.855136 4.236489 7.233633 6.815401 6.339174 0.000000 2.487421 3.286842 1.014842 4.545023 5.733369 5.078736 6.001438 5.551971 7.394627 2.066117 4.627310 5.904342 6.653139 6.060333 4.582036 6.147855 5.309550 3.581058 6.267126 6.237285 4.881632 8.151703 7.803806 7.541365 1.687948 0.000000 1.5522226 0.7538338 0.5938665 -9.89051 -9.88508 -9.88445 -9.87888 -9.87565 -0.96826 -0.84062 -0.80939 -0.72081 -0.69177 -0.63887 -0.58314 -0.55016 -0.52514 -0.50901 -0.49275 -0.45473 -0.42041 -0.40320 -0.39886 -0.37906 -0.36636 -0.36164 -0.34802 -0.34346 -0.33007 -0.31465 -0.30091 -0.29633 -0.28364 -0.27940 -0.26999 -0.22476 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13242 0.85930 0.96800 0.83323 1.23876 1.10921 1.07324 0.40620 0.40287 0.23871 1.15923 0.83112 0.82678 0.72872 0.98673 1.14522 0.95922 0.18125 0.44592 0.13989 1.15919 0.83122 0.82996 0.74006 0.99431 1.13579 0.99534 0.24518 0.48084 0.21857 1.17441 0.81412 0.73119 0.57913 0.84313 0.86315 0.86448 0.01591 0.01400 0.10203 1.17429 0.81417 0.72434 0.63076 0.87012 0.88640 0.90885 0.09157 0.12477 0.21660 1.17428 0.81421 0.72320 0.62758 0.92869 0.85702 0.87948 0.21571 0.06907 0.11030 1.17427 0.81426 0.72392 0.60120 0.87218 0.87493 0.91634 0.05661 0.12611 0.19129 1.17421 0.81437 0.72490 0.67491 0.92369 0.91165 0.88989 0.23000 0.22317 0.16272 1.17422 0.81434 0.72616 0.67497 0.87942 0.92297 0.91736 0.14321 0.23225 0.22327 1.17449 0.81443 0.79651 0.14183 0.84690 0.79139 0.86006 0.14526 0.14392 0.05771 0.50505 0.25051 0.51573 0.28961 0.51299 0.28503 0.51381 0.28607 0.51021 0.24735 0.51408 0.28495 0.51250 0.27128 0.50116 0.21881 0.51712 0.25500 0.51352 0.25898 0.51555 0.27283 0.51519 0.27227 0.51517 0.26371 0.51542 0.27496 0.50374 0.20857 0.49439 0.18370 1.5027 -0.3653 3.2092 3.5624 -65.5228 -60.0350 -61.4825 4.3518 -7.7982 -4.8896 -3.1761 2.3118 0.8642 4.3518 -7.7982 -4.8896 -31.3426 -12.9901 -3.1100 -19.4382 -18.6737 10.6961 -3.5310 -8.1174 -0.2917 12.3175 -1652.2728 -777.0980 -252.1654 115.3392 -9.8625 51.0970 -15.5018 23.0259 -17.8231 -368.4927 -335.6023 -170.6125 -34.3999 -8.5484 25.3692 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 0 128.08769999999998 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341957 0.000000 2.333009 2.357763 0.000000 2.864823 1.479352 3.743451 0.000000 4.241373 2.478602 4.770784 1.548407 0.000000 3.498535 2.513626 4.510558 1.555637 2.591858 0.000000 4.566919 3.094891 4.985877 2.589171 1.545452 3.964853 0.000000 4.602101 3.117023 4.974191 2.612787 3.163647 1.544161 4.663890 0.000000 6.103624 4.475572 6.324147 3.964090 2.573257 5.157388 1.543537 5.600872 0.000000 1.270409 1.392611 1.399799 2.505475 3.726563 3.324511 4.086625 4.100311 5.551364 0.000000 2.459043 2.071449 3.933466 1.107032 2.176221 2.158206 2.735276 3.528562 4.208250 2.569254 0.000000 4.836203 2.699565 4.900316 2.193417 1.111311 2.932548 2.182865 2.931708 2.776785 4.079360 3.095079 0.000000 4.925218 3.417686 5.750809 2.166885 1.108519 2.702515 2.180547 3.299183 2.826904 4.602394 2.584831 1.772336 0.000000 4.205652 3.445670 5.508632 2.171833 2.827043 1.108867 4.170312 2.182330 5.229129 4.236994 2.454034 3.329180 2.491350 0.000000 2.985466 2.731310 4.233821 2.163921 3.518964 1.106461 4.732917 2.182400 6.056295 3.070356 2.426886 3.913782 3.712636 1.777402 0.000000 4.415766 3.508471 5.270632 2.828936 2.174401 4.183133 1.108544 5.176109 2.182575 4.239861 2.524747 3.092630 2.508580 4.224484 4.819644 0.000000 4.209801 2.735627 4.228314 2.798154 2.178546 4.304189 1.107829 4.942025 2.184750 3.563599 2.972784 2.563557 3.092577 4.747762 4.926266 1.770434 0.000000 3.247172 1.020904 2.536361 2.154211 2.664332 3.023736 3.277245 3.139446 4.427438 2.101852 2.968024 2.461285 3.676635 3.994470 3.389924 3.956360 2.808551 0.000000 5.357846 3.563718 5.613107 2.924287 2.892867 2.210770 4.398244 1.105726 5.059628 4.760173 3.908334 2.421166 2.881462 2.543762 3.115334 5.036837 4.804377 3.411939 0.000000 5.263818 4.093489 5.754731 3.560596 4.175834 2.193159 5.698887 1.105119 6.607220 4.906685 4.341002 3.977604 4.138977 2.535226 2.504887 6.139219 6.024656 4.162176 1.782413 0.000000 4.427122 2.814605 4.309773 2.876168 3.527845 2.200164 4.884170 1.106672 5.862290 3.706093 3.858245 3.125851 3.958606 3.110030 2.557948 5.501727 4.920174 2.601051 1.791441 1.780730 0.000000 6.653864 5.098578 7.132074 4.295313 2.838236 5.268481 2.199618 5.720323 1.106602 6.221043 4.492414 3.117860 2.641695 5.113419 6.230371 2.552371 3.111180 5.131216 5.084204 6.628229 6.168459 0.000000 6.576776 5.154990 6.746022 4.784270 3.536024 6.092967 2.201975 6.627189 1.105453 6.069786 4.870158 3.802524 3.833625 6.176894 6.918901 2.527281 2.533200 5.132475 6.136822 7.651893 6.832139 1.786512 0.000000 6.520713 4.600788 6.396421 4.279929 2.846779 5.372393 2.199967 5.515236 1.106917 5.780631 4.764485 2.596028 3.211497 5.563570 6.319960 3.110148 2.552580 4.305537 4.860132 6.529265 5.658653 1.785516 1.787037 0.000000 3.263380 2.598159 1.017525 4.076107 4.857107 4.878966 5.038588 5.081203 6.218437 2.142580 4.468388 4.774331 5.902369 5.919204 4.769543 5.509410 4.194994 2.361189 5.590251 5.912931 4.287799 7.095217 6.634484 6.124422 0.000000 2.527302 3.270007 1.016393 4.557950 5.672674 5.253927 5.814901 5.803697 7.184100 2.064755 4.579287 5.879348 6.619315 6.215457 4.813831 5.976047 5.039970 3.545995 6.521461 6.499238 5.150828 7.995214 7.532567 7.318138 1.754407 0.000000 1.3824661 0.7897063 0.5901732 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= 131 131 131 131 131 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 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= 4278 NPrTT= 21168 LenC2= 4092 LenP2D= 14085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.151852755108 -460.146266430851 0.005586324257 -460.383898378941 -0.237631948090 -460.356505795900 0.027392583041 -460.463903319295 -0.107397523395 -460.487431750188 -0.023528430893 -460.487667835148 -0.000236084960 -460.487745175276 -0.000077340128 -460.487751533612 -0.000006358336 -460.487770542482 -0.000019008870 -460.487770701044 -0.000000158562 -460.487770685974 0.000000015070 -460.487770745313 -0.000000059339 -460.487770752912 -0.000000007599 -460.487770753070 -0.000000000157 -460.487770753090 -0.000000000021 -460.487770753090 0.000000000000 -460.487770753 17 4.584218477020e+02 -2.199939180829e+03 7.176436276984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91224049e-01 -1.43708378e-01 1.26258168e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018518136 0.006185574 -0.060282981 -0.008320670 0.004804568 -0.009881560 0.008197880 -0.000172324 -0.004612852 -0.001334879 -0.005237348 -0.005102944 -0.001891023 -0.001502991 -0.005118281 -0.009438816 0.000259840 -0.011029317 -0.001271217 -0.002957917 0.001036851 0.000822298 0.004951422 0.002632880 0.003548388 -0.004908178 -0.000764012 0.015288896 -0.008986269 0.057287261 0.001426847 0.004248134 0.012581661 -0.000434415 -0.000728107 0.002634685 -0.000391920 -0.000299658 -0.001462942 0.002086864 -0.000870264 0.000107190 0.002631593 -0.001022798 0.001349736 -0.000154899 0.001451099 -0.000689260 -0.000394524 0.001411607 0.000011800 -0.000316219 -0.001524504 0.005086179 0.006194711 0.000699447 0.002330479 -0.001597238 0.004591662 -0.000613127 -0.004397592 -0.002907074 0.005010887 0.003258862 0.004778377 -0.003897720 0.002903121 -0.005859016 -0.000686337 0.000238748 0.001942046 0.006996131 0.007609230 -0.001190864 0.012431201 -0.005745890 0.002843536 -0.005355608 0.060282981 0.010774391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.495375575502 -460.495495098331 -0.000119522829 -460.495494802610 0.000000295720 -460.495619469376 -0.000124666765 -460.495619095191 0.000000374185 -460.495619746041 -0.000000650850 -460.495619790776 -0.000000044735 -460.495619797618 -0.000000006842 -460.495619798073 -0.000000000455 -460.495619798082 -0.000000000009 -460.495619798070 0.000000000012 -460.495619798 11 4.581263671060e+02 -2.191395018364e+03 7.135944718136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.711134 -14.010029 -14.008367 -10.015056 -9.929111 -9.893336 -9.889205 -9.885749 -9.881768 -9.881468 -0.940199 -0.837212 -0.807215 -0.718088 -0.688043 -0.637289 -0.584597 -0.554653 -0.525661 -0.512360 -0.498767 -0.460852 -0.421958 -0.401528 -0.396036 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13250 0.85924 0.97008 0.85142 1.20612 1.14877 1.03179 0.42333 0.43064 0.25560 1.15913 0.83124 0.82003 0.70089 1.01652 1.13817 0.96546 0.20799 0.42467 0.15073 1.15909 0.83138 0.81929 0.72030 1.02845 1.14850 0.97356 0.30511 0.47719 0.19180 1.17438 0.81413 0.73193 0.57060 0.83734 0.86937 0.87389 0.01725 0.00517 0.08647 1.17431 0.81420 0.72374 0.63735 0.86708 0.88140 0.90780 0.09637 0.11890 0.21992 1.17431 0.81422 0.72451 0.63184 0.92741 0.85087 0.87459 0.20829 0.06500 0.11351 1.17430 0.81427 0.72360 0.60709 0.86823 0.86960 0.91566 0.06668 0.11960 0.19081 1.17425 0.81439 0.72391 0.68368 0.91630 0.90479 0.88239 0.23274 0.21985 0.16765 1.17426 0.81436 0.72466 0.68665 0.87191 0.91742 0.91007 0.14595 0.22939 0.22053 1.17452 0.81452 0.79465 0.12343 0.83482 0.79342 0.85548 0.14765 0.14467 0.05158 0.51164 0.24024 0.51393 0.29550 0.51275 0.28462 0.51352 0.29054 0.51240 0.25129 0.51354 0.28236 0.51324 0.27863 0.49940 0.22260 0.51289 0.26541 0.51079 0.26642 0.51093 0.28045 0.51087 0.27894 0.51112 0.26996 0.51102 0.28396 0.49513 0.20828 0.48850 0.17417 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.309509 -0.414822 -0.654689 0.019465 -0.441073 -0.384561 -0.349852 -0.719961 -0.695200 0.265261 0.248113 0.190569 0.202629 0.195939 0.236314 0.204099 0.208130 0.277994 0.221708 0.222792 0.208619 0.210187 0.218916 0.205017 0.296585 0.337326 0.00000 6.22776381e-01 -2.08801149e-02 1.54835095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5829 -0.0531 3.9355 4.2423 -64.8282 -61.6518 -60.6056 2.7156 -9.7913 -5.6026 -2.4663 0.7101 1.7563 2.7156 -9.7913 -5.6026 -33.5258 -8.3489 3.7297 -16.5170 -14.5130 16.4464 -6.4189 -6.9913 -0.2388 12.8658 -1561.0010 -889.8661 -246.4986 91.6807 -41.1610 29.8705 -11.3908 -1.9634 -20.0572 -375.1751 -314.1486 -192.0149 -34.7017 -11.8920 18.2640 0 -460.4956198 4.008E-9 6.579E-5 -1.8336706,0.5279138,1.3057569,2.018955,-7.2795832,-4.1653941 C01 [X(C7H16N2O1)] 0.6227764 -0.0208801 1.548351 @ -0.000075231 -0.000008574 -0.000259707 0.000043019 -0.000103214 -0.000129981 -0.000136379 -0.000076033 -0.000043550 0.000055219 0.000052861 0.000084169 0.000002406 -0.000009543 -0.000001382 -0.000036210 0.000009342 -0.000088228 -0.000020176 -0.000032052 -0.000003237 -0.000015832 0.000050837 0.000057379 0.000051617 0.000004424 0.000012912 0.000096093 0.000070937 0.000378039 -0.000011735 -0.000037652 0.000056675 0.000002524 -0.000021175 -0.000013668 0.000028405 -0.000011834 0.000003072 -0.000012797 0.000015707 0.000018915 0.000001833 0.000007345 0.000021793 0.000012497 0.000008371 0.000007223 0.000010742 0.000018397 0.000000378 -0.000001400 0.000015028 -0.000022308 -0.000026552 -0.000005531 -0.000018968 0.000010693 -0.000007973 -0.000016457 -0.000007671 0.000010361 -0.000032212 -0.000013198 0.000000231 0.000011343 -0.000008799 0.000014511 0.000014944 -0.000008523 0.000008946 0.000000190 0.000030435 0.000037630 -0.000050945 0.000029020 -0.000011347 0.000013611 128.08769999999998 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000291895 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31718.inp" -scrdir="/scratch/" chk=000291895-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 000291895 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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| 0.000396 0.000083 0.022443 0.006202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.578852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.1785451489 132 304 132 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 128.08769999999998 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341957 0.000000 2.333009 2.357763 0.000000 2.864823 1.479352 3.743451 0.000000 4.241373 2.478601 4.770784 1.548408 0.000000 3.498535 2.513625 4.510558 1.555638 2.591858 0.000000 4.566919 3.094891 4.985877 2.589171 1.545452 3.964854 0.000000 4.602101 3.117023 4.974191 2.612787 3.163647 1.544161 4.663890 0.000000 6.103624 4.475572 6.324147 3.964090 2.573256 5.157388 1.543537 5.600872 0.000000 1.270409 1.392611 1.399799 2.505475 3.726562 3.324511 4.086625 4.100311 5.551363 0.000000 2.459043 2.071449 3.933466 1.107032 2.176222 2.158206 2.735276 3.528563 4.208250 2.569254 0.000000 4.836203 2.699564 4.900316 2.193417 1.111310 2.932549 2.182865 2.931708 2.776785 4.079360 3.095079 0.000000 4.925218 3.417685 5.750809 2.166885 1.108519 2.702516 2.180547 3.299183 2.826904 4.602394 2.584831 1.772336 0.000000 4.205651 3.445669 5.508632 2.171832 2.827044 1.108866 4.170312 2.182330 5.229129 4.236994 2.454035 3.329179 2.491350 0.000000 2.985466 2.731310 4.233822 2.163921 3.518964 1.106460 4.732917 2.182400 6.056294 3.070357 2.426887 3.913782 3.712636 1.777402 0.000000 4.415767 3.508472 5.270633 2.828937 2.174401 4.183134 1.108545 5.176110 2.182575 4.239862 2.524748 3.092630 2.508580 4.224484 4.819645 0.000000 4.209801 2.735627 4.228314 2.798154 2.178546 4.304189 1.107829 4.942025 2.184750 3.563598 2.972784 2.563558 3.092577 4.747762 4.926266 1.770434 0.000000 3.247173 1.020904 2.536361 2.154212 2.664332 3.023737 3.277245 3.139446 4.427438 2.101852 2.968024 2.461285 3.676634 3.994470 3.389925 3.956361 2.808552 0.000000 5.357846 3.563717 5.613107 2.924287 2.892867 2.210771 4.398244 1.105726 5.059627 4.760173 3.908335 2.421165 2.881462 2.543762 3.115335 5.036838 4.804378 3.411938 0.000000 5.263818 4.093489 5.754731 3.560597 4.175835 2.193159 5.698888 1.105119 6.607220 4.906685 4.341003 3.977604 4.138977 2.535227 2.504887 6.139220 6.024657 4.162177 1.782414 0.000000 4.427122 2.814605 4.309773 2.876168 3.527845 2.200164 4.884170 1.106672 5.862290 3.706094 3.858246 3.125850 3.958606 3.110030 2.557948 5.501728 4.920175 2.601051 1.791441 1.780730 0.000000 6.653864 5.098578 7.132075 4.295314 2.838236 5.268481 2.199618 5.720322 1.106603 6.221043 4.492414 3.117860 2.641695 5.113419 6.230371 2.552371 3.111181 5.131216 5.084204 6.628229 6.168459 0.000000 6.576776 5.154990 6.746023 4.784270 3.536024 6.092967 2.201974 6.627189 1.105453 6.069786 4.870159 3.802524 3.833625 6.176894 6.918901 2.527281 2.533200 5.132475 6.136822 7.651894 6.832140 1.786513 0.000000 6.520713 4.600788 6.396422 4.279930 2.846778 5.372394 2.199967 5.515236 1.106916 5.780631 4.764485 2.596029 3.211497 5.563571 6.319961 3.110148 2.552581 4.305537 4.860131 6.529266 5.658653 1.785516 1.787037 0.000000 3.263380 2.598159 1.017525 4.076108 4.857107 4.878966 5.038588 5.081203 6.218437 2.142580 4.468388 4.774331 5.902369 5.919204 4.769544 5.509411 4.194994 2.361190 5.590251 5.912931 4.287799 7.095218 6.634484 6.124423 0.000000 2.527302 3.270007 1.016392 4.557950 5.672674 5.253927 5.814900 5.803697 7.184100 2.064754 4.579287 5.879348 6.619315 6.215456 4.813832 5.976047 5.039969 3.545995 6.521461 6.499238 5.150828 7.995214 7.532567 7.318138 1.754407 0.000000 C7H16N2O 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 0 128.08769999999998 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,2,1/CRV:7.3,10.1/rA:26O1NNCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3824660 0.7897062 0.5901731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 4092 LenP2D= 14085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.163681936889 -460.101339060408 0.062342876480 -460.366556285127 -0.265217224719 -460.354518557930 0.012037727197 -460.449317139752 -0.094798581822 -460.494847047968 -0.045529908216 -460.495424967541 -0.000577919573 -460.495532346313 -0.000107378772 -460.495541003608 -0.000008657295 -460.495625114760 -0.000084111152 -460.495625076633 0.000000038127 -460.495625284026 -0.000000207394 -460.495625340476 -0.000000056450 -460.495625343799 -0.000000003322 -460.495625343978 -0.000000000180 -460.495625343991 -0.000000000013 -460.495625344004 -0.000000000013 -460.495625344 17 4.581263158987e+02 -2.191394907441e+03 7.135944210499e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714863. 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= 8778 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= 4.54D-15 1.23D-09 XBig12= 9.95D+01 4.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.89D+01 9.37D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 7.30D-02 2.95D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 1.25D-05 3.56D-04. 30 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 5.04D-10 2.75D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.92D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.378 -6.303 90.286 0.732 3.003 86.588 144.753 -16.218 127.640 7.967 6.734 163.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.100S 2018-04-10T16:31:49.000+02:00 -18.71114 -14.01002 -14.00837 -10.01506 -9.92912 -9.89334 -9.88921 -9.88575 -9.88177 -9.88147 -0.94020 -0.83721 -0.80722 -0.71809 -0.68804 -0.63729 -0.58460 -0.55465 -0.52566 -0.51236 -0.49877 -0.46085 -0.42196 -0.40153 -0.39604 -0.37762 -0.36559 -0.35549 -0.34546 -0.33489 -0.32967 -0.31577 -0.30065 -0.29524 -0.28264 -0.28037 -0.27259 -0.21383 -0.20192 -0.19479 0.02128 0.04067 0.07980 0.08966 0.09903 0.10254 0.11254 0.11489 0.13296 0.14287 0.14895 0.15092 0.16157 0.17142 0.17746 0.18299 0.18556 0.19109 0.19903 0.20312 0.21077 0.22911 0.23349 0.25037 0.26253 0.27360 0.27690 0.28255 0.29970 0.30502 0.32264 0.32641 0.33193 0.35183 0.37082 0.38595 0.39308 0.40001 0.41230 0.43324 0.44274 0.47346 0.47597 0.49080 0.50294 0.51731 0.52331 0.56263 0.60201 0.62876 0.65227 0.68760 0.77239 0.80001 0.81652 0.82755 0.83485 0.87331 0.89526 0.92714 0.94331 0.95187 0.98253 1.02226 1.03319 1.05145 1.06510 1.07942 1.09072 1.09796 1.10362 1.12547 1.14125 1.18634 1.19078 1.20602 1.25381 1.34140 1.36563 1.42914 1.48050 1.69532 22.37709 22.48658 22.57516 22.61503 22.65476 22.67006 22.67952 31.45349 31.49778 41.56729 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.309500 -0.414810 -0.654686 0.019539 -0.441226 -0.384587 -0.349832 -0.719957 -0.695187 0.265226 0.248113 0.190600 0.202658 0.195948 0.236312 0.204104 0.208138 0.277989 0.221711 0.222794 0.208615 0.210190 0.218908 0.205022 0.296588 0.337331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.309500 -0.136821 -0.020767 0.267652 -0.047969 0.047673 0.062411 -0.066838 -0.061067 0.265226 0.00000 -5.57053494e-01 -3.69845108e-02 -1.57290137e+00 1.02378194e+02 -6.30273833e+00 9.02864182e+01 7.32024976e-01 3.00345305e+00 8.65883964e+01 -3.1184 -0.0007 0.0004 0.0005 9.3832 16.3443 28.9528 63.0220 75.4968 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 28.1550 62.9776 75.4719 83.9108 102.8963 150.1859 202.1825 227.9823 232.1257 240.2735 269.4415 304.4223 339.9580 437.1053 460.4961 469.9240 512.3189 583.6327 619.7240 717.2134 736.6156 777.5287 834.3363 866.3491 892.0762 934.4478 979.1881 1027.8991 1030.4073 1039.3895 1054.6563 1082.4363 1115.3407 1156.0383 1171.8598 1225.2349 1255.2516 1274.0521 1281.5342 1297.8630 1311.6976 1347.3283 1355.1017 1369.0859 1388.9258 1390.1421 1460.4109 1465.9370 1473.9041 1477.5063 1481.7095 1485.0262 1486.0888 1493.0322 1598.2451 1646.1925 2954.3502 2970.0214 2975.1840 2977.1892 2980.6626 3005.6599 3020.0628 3034.9832 3038.9539 3066.4574 3068.3784 3071.3531 3075.2933 3539.3134 3548.5984 3700.7273 5.3887 3.2059 2.0077 2.3110 2.2956 2.2675 2.1275 1.2478 1.0944 1.5390 2.7304 2.8094 2.5276 1.6645 1.5846 2.7205 1.2005 2.7584 4.4175 8.4934 1.1185 1.2347 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