Gaussian 09 GINC-KIMIK2028 CBGUSER 000247966 EM64L-G09RevD.01 28-Jan-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 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28526.inp" -scrdir="/scratch/" chk=000247966.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 000247966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 4 4 8 9 18 10 6 7 9 8 11 10 15 16 12 17 19 20 13 21 14 22 14 23 24 1.2171 1.2178 1.4046 1.409 1.0006 1.5119 1.4442 1.4839 1.3886 1.4354 1.4085 1.5353 1.1104 1.1161 1.4107 1.0759 1.1158 1.1137 1.3833 1.0881 1.3826 1.0846 1.4213 1.0886 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 2 6 6 7 5 5 8 5 5 5 10 10 15 3 3 6 3 3 5 4 4 4 7 7 19 6 6 13 8 8 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 18 18 2 10 10 7 9 9 8 11 11 10 15 16 15 16 16 6 12 12 5 17 17 7 19 20 19 20 20 13 21 21 14 22 22 14 23 23 13 24 24 108.4521 125.9877 125.5558 125.4171 117.9515 116.6288 125.6089 107.587 126.8038 106.9483 133.9595 119.0917 109.9769 110.9725 110.1084 110.3455 109.8617 105.4902 107.6493 130.3475 122.0032 109.3633 121.4883 129.148 111.0841 108.5017 109.2912 110.2346 111.1925 106.3908 118.7167 119.8773 121.4052 117.1067 121.0084 121.8848 121.4409 120.1119 118.4471 121.6401 119.9051 118.4547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 18 18 8 8 18 18 1 1 1 2 2 2 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 11 11 5 5 8 8 5 5 5 15 15 15 16 16 16 3 3 6 6 6 6 21 21 8 8 22 22 11 11 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 12 6 12 5 17 5 17 7 19 20 7 19 20 8 11 8 11 10 15 16 10 15 16 3 17 3 17 3 12 3 12 13 21 13 21 4 19 20 4 19 20 4 19 20 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -0.0039 -179.9273 -179.2703 0.8062 0.0288 -179.7583 179.2992 -0.4879 48.0051 -73.3204 171.0599 -132.5516 106.1228 -9.4969 -179.7591 0.4958 0.0387 -179.7065 79.9158 -157.7046 -41.2861 -99.8434 22.5361 138.9547 -0.0418 179.7241 179.7529 -0.4812 -0.0212 179.91 179.7688 -0.2999 -179.9931 0.3431 0.2859 -179.3779 -172.7938 -52.4895 65.252 64.4566 -175.2392 -57.4977 -51.4441 68.8601 -173.3984 -179.9749 -0.0522 0.1111 -179.9662 -0.1 -179.9513 179.5584 -0.2928 0.0841 179.9835 -179.8379 0.0615 -0.0919 -179.9927 179.7617 -0.1391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5014 LenP2D= 17399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.06D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00295 0.00777 0.01419 0.01603 0.01716 0.01758 0.01803 0.01970 0.01998 0.02027 0.02084 0.02140 0.02161 0.02200 0.04193 0.04235 0.04445 0.04806 0.05572 0.06193 0.08492 0.09062 0.12589 0.12646 0.15465 0.15968 0.15996 0.16000 0.16001 0.16012 0.20738 0.21982 0.22188 0.22607 0.23195 0.23991 0.24504 0.24709 0.24863 0.25967 0.27670 0.29485 0.31975 0.32041 0.32387 0.32588 0.34807 0.34860 0.34967 0.35061 0.35429 0.35660 0.36474 0.37213 0.41051 0.41443 0.42563 0.42715 0.43548 0.46431 0.47194 0.47423 0.47937 0.66163 0.96310 RFO step: Lambda=-2.15614842D-07. 1 2 0.00078005 0.00000065 0.00000085 0.00000075 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.43641 2.43365 2.64804 2.64839 1.92272 2.87462 2.74960 2.84584 2.63758 2.72066 2.68534 2.93556 2.08836 2.08944 2.66872 2.05761 2.08410 2.07799 2.66107 2.07204 2.66408 2.07057 2.69633 2.07013 2.07034 1.90712 2.18897 2.18700 2.17941 2.04145 2.06207 2.20474 1.86155 2.21660 1.87420 2.33184 2.07709 1.92809 1.93216 1.93847 1.90267 1.88514 1.87574 1.86858 2.27811 2.13649 1.91333 2.11383 2.25601 1.93206 1.85810 1.86167 1.92791 1.95846 1.92197 2.07439 2.10931 2.09941 2.04803 2.12548 2.10967 2.11414 2.08999 2.07905 2.11622 2.08418 2.08278 0.00101 3.13803 -3.12587 0.01115 -0.00129 -3.13707 3.12561 -0.01017 1.03754 -1.05837 -3.11042 -2.08122 2.10605 0.05401 -3.11749 0.03563 -0.00038 -3.13044 1.29177 -2.88207 -0.79971 -1.82046 0.28889 2.37125 0.00101 3.13618 3.11790 -0.03011 -0.00039 -3.13785 3.13166 -0.00581 3.13519 0.00680 0.00618 -3.12221 -3.06545 -1.01181 1.14009 1.09091 -3.13863 -0.98674 -0.94215 1.11149 -3.01980 -3.13590 0.00434 0.00051 3.14074 -0.00155 -3.13929 3.12692 -0.01082 0.00432 -3.14099 -3.13593 0.00195 -0.00389 3.14142 3.13387 -0.00400 -0.00010 -0.00012 -0.00002 -0.00001 0.00001 0.00022 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00034 -0.00004 -0.00003 -0.00001 -0.00006 -0.00001 -0.00010 0.00001 -0.00005 -0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00010 0.00000 -0.00012 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00015 0.00009 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00019 -0.00016 -0.00003 0.00009 0.00001 0.00025 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00007 0.00003 0.00003 -0.00006 0.00001 0.00004 -0.00004 0.00019 0.00013 0.00003 -0.00003 -0.00025 -0.00017 -0.00009 -0.00001 0.00095 0.00104 0.00083 0.00060 0.00069 0.00048 -0.00017 -0.00018 -0.00009 -0.00010 -0.00013 -0.00017 -0.00008 -0.00023 -0.00027 -0.00018 0.00020 0.00012 0.00029 0.00021 -0.00006 -0.00001 -0.00005 0.00000 0.00005 0.00004 0.00003 0.00003 0.00003 -0.00023 0.00018 0.00006 -0.00019 0.00021 0.00001 -0.00024 0.00016 0.00003 0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00080 0.00000 0.00011 0.00006 -0.00001 0.00007 0.00009 -0.00004 -0.00001 0.00003 0.00001 -0.00005 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00010 -0.00007 -0.00004 0.00020 -0.00007 -0.00012 0.00002 0.00002 -0.00003 0.00012 -0.00015 -0.00010 -0.00010 -0.00002 0.00025 0.00002 -0.00006 0.00004 0.00005 -0.00004 0.00000 -0.00033 -0.00001 -0.00024 0.00010 -0.00001 0.00047 -0.00001 0.00007 -0.00005 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00004 0.00008 -0.00004 0.00088 0.00026 0.00035 -0.00027 -0.00030 -0.00054 0.00023 -0.00001 0.00133 0.00140 0.00097 0.00169 0.00176 0.00133 0.00027 -0.00034 0.00092 0.00032 -0.00034 -0.00048 -0.00033 -0.00113 -0.00127 -0.00112 -0.00039 -0.00013 0.00027 0.00054 -0.00110 -0.00055 -0.00060 -0.00005 0.00076 0.00044 0.00010 -0.00022 -0.00012 -0.00027 0.00041 0.00005 -0.00010 0.00058 -0.00018 -0.00033 0.00035 0.00071 0.00045 0.00002 -0.00024 -0.00012 -0.00017 0.00019 0.00015 -0.00004 -0.00008 0.00022 0.00017 0.00009 0.00014 0.00014 0.00018 -0.00033 -0.00037 -0.00006 -0.00007 0.00001 0.00074 -0.00001 0.00001 0.00007 -0.00006 0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00010 -0.00006 -0.00012 0.00000 -0.00013 0.00002 0.00011 0.00000 -0.00001 -0.00003 0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00022 -0.00007 -0.00013 0.00001 0.00002 -0.00003 0.00013 -0.00016 -0.00009 -0.00012 -0.00007 0.00032 0.00005 -0.00011 0.00006 0.00004 -0.00007 0.00003 -0.00053 -0.00016 -0.00026 0.00019 0.00000 0.00073 -0.00005 0.00004 0.00001 -0.00003 -0.00008 0.00011 0.00007 0.00005 -0.00012 -0.00003 0.00011 -0.00008 0.00106 0.00039 0.00037 -0.00029 -0.00055 -0.00071 0.00014 -0.00003 0.00228 0.00244 0.00180 0.00229 0.00245 0.00181 0.00009 -0.00052 0.00083 0.00022 -0.00047 -0.00065 -0.00041 -0.00136 -0.00154 -0.00130 -0.00019 -0.00001 0.00056 0.00074 -0.00116 -0.00056 -0.00065 -0.00005 0.00080 0.00049 0.00013 -0.00018 -0.00009 -0.00049 0.00059 0.00011 -0.00029 0.00079 -0.00017 -0.00057 0.00051 0.00075 0.00050 -0.00001 -0.00026 -0.00016 -0.00017 0.00015 0.00015 -0.00001 -0.00007 0.00023 0.00017 0.00010 0.00016 0.00011 0.00017 2.43608 2.43328 2.64798 2.64832 1.92274 2.87536 2.74959 2.84585 2.63765 2.72060 2.68540 2.93559 2.08833 2.08943 2.66874 2.05761 2.08401 2.07792 2.66095 2.07203 2.66395 2.07059 2.69643 2.07013 2.07033 1.90708 2.18902 2.18699 2.17937 2.04148 2.06208 2.20497 1.86148 2.21647 1.87421 2.33186 2.07706 1.92822 1.93200 1.93838 1.90255 1.88507 1.87606 1.86863 2.27800 2.13655 1.91337 2.11375 2.25604 1.93153 1.85794 1.86141 1.92811 1.95846 1.92270 2.07434 2.10936 2.09942 2.04800 2.12540 2.10978 2.11420 2.09004 2.07893 2.11619 2.08429 2.08270 0.00207 3.13842 -3.12549 0.01085 -0.00184 -3.13779 3.12575 -0.01020 1.03981 -1.05594 -3.10861 -2.07893 2.10850 0.05582 -3.11740 0.03511 0.00046 -3.13022 1.29130 -2.88272 -0.80012 -1.82182 0.28735 2.36995 0.00082 3.13617 3.11847 -0.02937 -0.00155 -3.13841 3.13101 -0.00586 3.13600 0.00729 0.00631 -3.12240 -3.06554 -1.01230 1.14068 1.09102 -3.13893 -0.98594 -0.94232 1.11092 -3.01928 -3.13515 0.00484 0.00049 3.14049 -0.00171 -3.13946 3.12707 -0.01067 0.00431 -3.14107 -3.13570 0.00211 -0.00379 3.14158 3.13398 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000027 0.003880 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.463398e-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 3 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 4 4 8 9 18 10 6 7 9 8 11 10 15 16 12 17 19 20 13 21 14 22 14 23 24 1.2893 1.2878 1.4013 1.4015 1.0175 1.5212 1.455 1.506 1.3957 1.4397 1.421 1.5534 1.1051 1.1057 1.4122 1.0888 1.1029 1.0996 1.4082 1.0965 1.4098 1.0957 1.4268 1.0955 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 1 1 2 6 6 7 5 5 8 5 5 5 10 10 15 3 3 6 3 3 5 4 4 4 7 7 19 6 6 13 8 8 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 18 18 2 10 10 7 9 9 8 11 11 10 15 16 15 16 16 6 12 12 5 17 17 7 19 20 19 20 20 13 21 21 14 22 22 14 23 23 13 24 24 109.2697 125.4185 125.306 124.8711 116.9667 118.1479 126.3225 106.659 127.0019 107.3837 133.6047 119.0085 110.4715 110.7046 111.0662 109.015 108.0105 107.4721 107.0618 130.5261 122.4116 109.6257 121.1134 129.2599 110.6986 106.4614 106.6656 110.4612 112.2114 110.1207 118.8536 120.8548 120.2873 117.3436 121.7812 120.8752 121.131 119.7477 119.1209 121.2504 119.4146 119.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 18 18 8 8 18 18 1 1 1 2 2 2 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 11 11 5 5 8 8 5 5 5 15 15 15 16 16 16 3 3 6 6 6 6 21 21 8 8 22 22 11 11 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 12 6 12 5 17 5 17 7 19 20 7 19 20 8 11 8 11 10 15 16 10 15 16 3 17 3 17 3 12 3 12 13 21 13 21 4 19 20 4 19 20 4 19 20 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 0.058 179.7956 -179.099 0.6386 -0.0738 -179.741 179.0844 -0.5828 59.4464 -60.6404 -178.2138 -119.2452 120.668 3.0946 -178.6189 2.0417 -0.0216 -179.3609 74.0129 -165.1306 -45.8198 -104.3044 16.5521 135.8629 0.0578 179.6899 178.6427 -1.7252 -0.0221 -179.7858 179.4309 -0.3328 179.6333 0.3895 0.3542 -178.8895 -175.6372 -57.9723 65.3223 62.5047 -179.8304 -56.5358 -53.9811 63.6838 -173.0216 -179.6738 0.2484 0.029 179.9513 -0.089 -179.8682 179.1592 -0.6201 0.2475 -179.9655 -179.6755 0.1115 -0.2229 179.99 179.5577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163793 0.000000 6.478106 6.716906 0.000000 1.217067 1.217756 5.965165 0.000000 4.211772 4.714265 2.282698 3.811361 0.000000 4.872327 5.632210 2.292589 4.636669 1.444245 0.000000 2.844034 3.486869 3.724325 2.512555 1.483874 2.604483 0.000000 6.241808 6.784427 1.404619 5.890189 2.314069 1.435416 3.753450 0.000000 5.381352 5.529336 1.408997 4.821007 1.388553 2.286002 2.568790 2.282773 0.000000 2.343526 2.327921 4.515622 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-3.3861 -0.6454 5.7366 -96.1438 -68.8209 -85.6121 0.8673 -3.1923 -1.3308 -12.6182 14.7047 -2.0865 0.8673 -3.1923 -1.3308 155.7001 -31.9254 3.4192 28.0420 -36.1050 0.7893 -7.7523 -1.9115 -3.4307 10.5420 -3769.1575 -715.7403 -205.6915 94.5998 -118.0959 12.6380 7.3586 -0.6060 8.9690 -642.5485 -640.7759 -191.1092 -25.1062 -0.1402 9.1402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284597 0.000000 6.605558 6.766820 0.000000 1.289293 1.287832 6.015895 0.000000 4.336650 4.763505 2.286092 3.856404 0.000000 4.977402 5.722798 2.284777 4.684875 1.455023 0.000000 2.963603 3.490543 3.748566 2.529346 1.505955 2.642125 0.000000 6.359446 6.872416 1.401283 5.946958 2.332722 1.439710 3.795509 0.000000 5.531734 5.569931 1.401468 4.883796 1.395745 2.286828 2.597318 2.285587 0.000000 2.398961 2.412642 4.569423 1.521182 2.513447 3.320698 1.553431 4.495909 3.536939 0.000000 4.885076 6.035626 3.622131 4.871655 2.643555 1.421022 3.332437 2.465016 3.692807 3.723324 0.000000 7.428828 8.073740 2.555339 7.104244 3.685730 2.499343 5.086334 1.412224 3.671393 5.670735 2.886220 0.000000 6.186636 7.352172 4.178036 6.205964 3.855567 2.435892 4.720355 2.798872 4.652372 5.050466 1.408177 2.471916 0.000000 7.331527 8.261641 3.767358 7.191646 4.256893 2.831689 5.438373 2.410557 4.643419 5.877000 2.469079 1.409772 1.426834 0.000000 3.316627 3.445423 4.097506 2.784228 2.160086 3.520643 1.105114 4.468578 2.755267 2.180159 4.370470 5.836071 5.736221 6.347829 0.000000 2.613086 3.847466 4.390688 2.700018 2.165058 2.898193 1.105685 4.198503 3.388824 2.167446 3.203260 5.357894 4.587277 5.491828 1.782569 0.000000 5.870876 5.598948 2.174105 5.116153 2.248819 3.356170 3.012844 3.312565 1.088841 3.923330 4.743674 4.654445 5.740010 5.703312 2.758659 3.890964 0.000000 7.570887 7.595540 1.017461 6.926439 3.262502 3.269302 4.680500 2.156708 2.155820 5.484233 4.551363 2.918859 4.936456 4.281903 4.904223 5.355392 2.554191 0.000000 2.663791 3.097227 4.675225 2.116857 2.755247 3.052388 2.197096 4.287437 3.917246 1.102859 3.095231 5.266358 4.316565 5.253019 3.099026 2.532224 4.530260 5.626873 0.000000 3.272950 2.446161 4.517503 2.117212 2.838417 3.750730 2.216708 4.671445 3.481735 1.099622 4.377123 5.874460 5.617217 6.255084 2.525879 3.099636 3.682274 5.316438 1.805498 0.000000 4.054934 5.484816 4.480046 4.254276 2.988982 2.195396 3.156802 3.468701 4.262875 3.379653 1.096474 3.982527 2.177760 3.461851 4.232467 2.771819 5.227903 5.459310 2.677272 4.228464 0.000000 8.454898 8.974545 2.902932 8.064841 4.526474 3.497426 5.990324 2.196557 4.222600 6.596771 3.981899 1.095699 3.467414 2.184808 6.645260 6.332814 5.076609 2.879824 6.247284 6.690736 5.078156 0.000000 6.482884 7.833639 5.272493 6.658511 4.789943 3.431823 5.462139 3.894085 5.694433 5.664688 2.171136 3.452281 1.095464 2.181105 6.516560 5.182513 6.776952 6.027238 4.818050 6.314396 2.504742 4.357208 0.000000 8.312315 9.283369 4.699037 8.210981 5.350834 3.927055 6.525879 3.408894 5.680590 6.918915 3.451424 2.169067 2.183531 1.095578 7.442092 6.542772 6.721339 5.075414 6.234959 7.286511 4.352753 2.510158 2.496685 0.000000 1.4515887 0.3526289 0.2977828 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5000 LenP2D= 17325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.770509523547 -645.621223128606 0.149286394942 -646.007296923405 -0.386073794799 -646.076968368108 -0.069671444703 -646.064975122668 0.011993245439 -646.079296771616 -0.014321648948 -646.106649830912 -0.027353059295 -646.106769057885 -0.000119226973 -646.106873260417 -0.000104202532 -646.106875972272 -0.000002711855 -646.106937869688 -0.000061897416 -646.106937884297 -0.000000014609 -646.106937974981 -0.000000090683 -646.106938034075 -0.000000059094 -646.106938104049 -0.000000069975 -646.106938105926 -0.000000001877 -646.106938105993 -0.000000000067 -646.106938106000 -0.000000000007 -646.106938106010 -0.000000000010 -646.106938106 19 6.438500383262e+02 -3.162082508495e+03 1.044828833179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80405274e+00 -1.33218835e+00 -2.53914066e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002174934 0.065777836 0.071739067 -0.075700097 -0.033497792 -0.053866729 -0.014047945 0.016525615 0.003577343 0.063705984 -0.028602297 -0.022198834 0.003761626 -0.003236288 0.002027635 0.003577280 -0.011913353 -0.001861653 -0.007761331 0.003869619 0.014736482 0.001027174 -0.005455731 -0.001052517 0.011355529 0.003742345 -0.002510780 0.017777505 -0.005964605 -0.010939523 -0.014170240 -0.002000927 0.002897388 -0.005645014 -0.018378411 0.000691395 0.012527749 0.009995525 -0.002246820 0.005283539 0.018095558 -0.000459991 0.000174154 0.001456800 -0.003304890 -0.001451080 -0.002757284 -0.006060526 -0.003874882 -0.008295772 0.000843237 0.009356200 -0.011907252 -0.002412852 -0.006172031 -0.000944696 0.005372142 -0.004749845 0.006214014 0.006076393 -0.003590283 0.004661515 0.001193036 0.006730907 -0.003407938 -0.001616487 0.000235359 0.004774614 0.000189381 0.003824675 0.001248905 -0.000811898 0.075700097 0.019754664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.122950574534 -646.122973978700 -0.000023404166 -646.122973937906 0.000000040794 -646.122973947974 -0.000000010068 -646.122974035821 -0.000000087848 -646.122974253147 -0.000000217325 -646.122974270628 -0.000000017481 -646.122974270704 -0.000000000076 -646.122974270716 -0.000000000013 -646.122974270714 0.000000000002 -646.122974271 10 6.431131598917e+02 -3.140977712913e+03 1.034803956589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802186 -18.801374 -14.204278 -14.055772 -9.962225 -9.948445 -9.946325 -9.927585 -9.916630 -9.915409 -9.913788 -9.910492 -9.909634 -9.905572 -1.108062 -0.954673 -0.909351 -0.774715 -0.766479 -0.725560 -0.677562 -0.668853 -0.639396 -0.574958 -0.547425 -0.546362 -0.520380 -0.497434 -0.475262 -0.467123 -0.453946 -0.444195 -0.432476 -0.416823 -0.396043 -0.393102 -0.388024 -0.373619 -0.360977 -0.358577 -0.336478 -0.318295 -0.305042 -0.303303 -0.269854 -0.258592 -0.247220 -0.237629 -0.211327 -0.191965 -0.125162 -0.055290 -0.020558 0.008160 0.038844 0.060709 0.075811 0.083232 0.097553 0.105115 0.113871 0.120881 0.127501 0.133622 0.143241 0.144462 0.156609 0.161059 0.177745 0.183884 0.194313 0.210174 0.214697 0.231271 0.242216 0.249785 0.256796 0.265115 0.272586 0.281254 0.302452 0.312225 0.324436 0.332636 0.339817 0.351161 0.357462 0.367209 0.369392 0.370796 0.379566 0.390075 0.393964 0.414441 0.415064 0.430598 0.444033 0.447210 0.462751 0.484180 0.503888 0.511006 0.519068 0.543204 0.560979 0.565571 0.577406 0.584456 0.595257 0.602191 0.613299 0.628178 0.664353 0.687474 0.699346 0.719942 0.738826 0.750281 0.775585 0.799085 0.808786 0.818595 0.852632 0.899933 0.912074 0.926248 0.935147 0.968474 0.981063 1.018451 1.049149 1.069902 1.082716 1.114431 1.136538 1.174547 1.196004 1.234161 1.243525 1.257359 1.289164 1.364113 1.442549 1.465914 1.577577 1.689596 22.290743 22.494701 22.533605 22.562979 22.571810 22.623962 22.654733 22.677192 22.732091 22.785074 31.251446 31.483021 41.444640 41.528722 29.117111 29.117020 22.048234 22.045372 15.956146 15.954192 15.955701 15.956797 15.954703 15.955379 15.952480 15.955033 15.956681 15.956274 2.511885 2.833054 1.821582 1.579373 1.573206 1.724836 1.676341 1.681649 1.725009 1.499248 1.685792 2.048634 1.403616 1.311483 1.932061 1.701135 1.698403 1.838040 1.434672 1.442842 1.484177 1.266524 1.141484 1.456264 1.421937 1.324313 1.267594 1.408475 1.249408 1.286425 2.457193 1.588984 1.983489 2.551804 1.268535 1.395990 2.779902 1.433279 1.571167 1.695957 1.249705 2.532382 1.283481 1.297234 1.236835 1.341394 1.936226 1.252735 1.250982 1.493887 1.581703 1.367333 1.365690 1.552348 1.336616 1.642915 1.655823 1.117163 1.416202 1.332722 2.101653 1.821787 1.976022 1.381637 1.410694 1.661929 1.537407 1.758810 1.326669 1.827863 1.988192 2.001228 1.934416 1.832968 1.718249 1.828304 1.864973 1.922872 1.846873 2.210902 1.684742 1.894362 2.248621 2.355064 2.036577 2.089220 2.169339 1.841247 2.130644 2.236069 1.836280 2.027442 2.252213 2.227907 2.240821 2.430354 2.970294 2.722752 2.622681 2.678265 2.655831 2.432796 2.242913 2.043701 2.444782 2.476938 2.604618 3.010888 2.285089 2.847100 2.907575 2.986733 3.024765 2.908243 2.855947 3.062376 2.843757 2.613261 2.750733 2.795212 2.686010 2.722663 2.673299 2.886822 3.276421 2.914678 2.847985 2.830649 3.492609 3.237166 4.815517 5.285811 57.410590 57.408783 57.402215 57.410669 57.403061 57.396235 57.395240 57.398044 57.391612 57.381523 80.073386 80.072551 105.851317 105.840740 6.431131598917D+02 PT1471.900S 2018-01-28T04:17:53.000+01:00 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.191151 -0.187206 -0.409830 0.153681 0.396458 0.116780 -0.579760 0.221910 -0.428314 -0.394678 -0.410660 -0.351965 -0.257075 -0.211367 0.231793 0.255568 0.278661 0.304314 0.267750 0.259523 0.244839 0.235535 0.227674 0.227520 0.00000 -9.94845 -9.94633 -9.92758 -9.91663 -9.91541 -9.91379 -9.91049 -9.90963 -9.90557 -1.10806 -0.95467 -0.90935 -0.77471 -0.76648 -0.72556 -0.67756 -0.66885 -0.63940 -0.57496 -0.54742 -0.54636 -0.52038 -0.49743 -0.47526 -0.46712 -0.45395 -0.44419 -0.43248 -0.41682 -0.39604 -0.39310 -0.38802 -0.37362 -0.36098 -0.35858 -0.33648 -0.31830 -0.30504 -0.30330 -0.26985 -0.25859 -0.24722 -0.23763 -0.21133 -0.19197 -0.12516 -0.05529 -0.02056 0.00816 0.03884 0.06071 0.07581 0.08323 0.09755 0.10511 0.11387 0.12088 0.12750 0.13362 0.14324 0.14446 0.15661 0.16106 0.17774 0.18388 0.19431 0.21017 0.21470 0.23127 0.24222 0.24978 0.25680 0.26511 0.27259 0.28125 0.30245 0.31222 0.32444 0.33264 0.33982 0.35116 0.35746 0.36721 0.36939 0.37080 0.37957 0.39007 0.39396 0.41444 0.41506 0.43060 0.44403 0.44721 0.46275 0.48418 0.50389 0.51101 0.51907 0.54320 0.56098 0.56557 0.57741 0.58446 0.59526 0.60219 0.61330 0.62818 0.66435 0.68747 0.69935 0.71994 0.73883 0.75028 0.77558 0.79909 0.80879 0.81860 0.85263 0.89993 0.91207 0.92625 0.93515 0.96847 0.98106 1.01845 1.04915 1.06990 1.08272 1.11443 1.13654 1.17455 1.19600 1.23416 1.24352 1.25736 1.28916 1.36411 1.44255 1.46591 1.57758 1.68960 22.29074 22.49470 22.53360 22.56298 22.57181 22.62396 22.65473 22.67719 22.73209 22.78507 31.25145 31.48302 41.44464 41.52872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80219 -18.80137 -14.20428 -14.05577 -9.96222 -9.94845 -9.94633 -9.92758 -9.91663 -9.91541 -9.91379 -9.91049 -9.90963 -9.90557 -1.10806 -0.95467 -0.90935 -0.77471 -0.76648 -0.72556 -0.67756 -0.66885 -0.63940 -0.57496 -0.54742 -0.54636 -0.52038 -0.49743 -0.47526 -0.46712 -0.45395 -0.44419 -0.43248 -0.41682 -0.39604 -0.39310 -0.38802 -0.37362 -0.36098 -0.35858 -0.33648 -0.31830 -0.30504 -0.30330 -0.26985 -0.25859 -0.24722 -0.23763 -0.21133 -0.19197 -0.12516 -0.05529 -0.02056 0.00816 0.03884 0.06071 0.07581 0.08323 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13277 0.85883 0.99116 0.93346 1.37267 0.94810 0.96372 0.46117 0.27024 0.28330 1.13278 0.85883 0.99267 0.92931 1.09567 1.11318 1.07339 0.29565 0.36549 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0.23716 0.51404 0.21355 0.49309 0.19700 0.50884 0.22556 0.50967 0.23009 0.51540 0.24657 0.51458 0.25540 0.51581 0.25944 0.51572 0.25942 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.215429 -0.206660 -0.408098 0.148039 0.382297 0.116962 -0.560718 0.235639 -0.417139 -0.367888 -0.402480 -0.347222 -0.254699 -0.213051 0.229520 0.255100 0.272402 0.309912 0.265605 0.260243 0.238029 0.230020 0.224751 0.224867 0.00000 2.00299702e+00 -1.34853384e+00 -2.67663968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0911 -3.4276 -0.6803 6.1750 -98.1411 -68.8274 -85.5017 0.3585 -2.6334 -1.6320 -13.9843 15.3293 -1.3450 0.3585 -2.6334 -1.6320 172.1892 -32.6820 2.5551 32.0032 -34.7110 -2.7047 -9.9524 -1.1576 -2.8898 10.7842 -3917.1886 -731.6519 -200.3359 85.1024 -101.2873 15.2199 7.2651 5.3695 13.3670 -666.6581 -647.4996 -194.7146 -29.5834 0.6572 7.7208 0 -646.1229743 4.018E-9 5.971E-5 -10.3970207,11.3969866,-0.9999659,0.2665625,-1.9578379,-1.2133862 C01 [X(C10H10N2O2)] 2.002997 -1.3485338 -0.267664 @ -0.000009384 -0.000068037 -0.000084962 0.000081987 0.000060688 0.000048190 0.000021921 -0.000001845 0.000064450 -0.000275754 0.000071983 0.000060956 -0.000010197 0.000061306 -0.000047025 0.000020533 -0.000043613 0.000046971 -0.000065826 0.000001887 0.000052547 -0.000042879 0.000002984 -0.000055649 0.000028015 -0.000003521 0.000003466 0.000291140 -0.000079793 -0.000115137 0.000019468 0.000021681 0.000018513 0.000005316 0.000026761 -0.000005888 -0.000055373 -0.000011817 0.000001071 0.000029954 -0.000048167 0.000002983 0.000006352 -0.000004325 -0.000031364 0.000002597 0.000006710 -0.000026700 0.000002619 0.000003202 -0.000007195 0.000002423 -0.000006877 0.000012360 -0.000017649 0.000015755 0.000021241 -0.000040938 0.000000069 0.000030744 0.000002655 0.000003994 -0.000007620 0.000000416 -0.000008726 0.000012617 0.000005571 -0.000001829 -0.000005140 -0.000002967 0.000001528 0.000010572 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000247966 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29158.inp" -scrdir="/scratch/" chk=000247966-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 000247966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000064 0.027355 0.007902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.184281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.9376430655 160 376 160 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284597 0.000000 6.605557 6.766820 0.000000 1.289292 1.287832 6.015896 0.000000 4.336650 4.763505 2.286092 3.856404 0.000000 4.977402 5.722799 2.284777 4.684876 1.455024 0.000000 2.963602 3.490543 3.748566 2.529347 1.505955 2.642125 0.000000 6.359445 6.872417 1.401283 5.946958 2.332722 1.439709 3.795509 0.000000 5.531733 5.569931 1.401468 4.883796 1.395745 2.286827 2.597318 2.285586 0.000000 2.398961 2.412642 4.569423 1.521182 2.513447 3.320699 1.553431 4.495908 3.536939 0.000000 4.885075 6.035626 3.622130 4.871655 2.643556 1.421022 3.332437 2.465016 3.692806 3.723324 0.000000 7.428827 8.073740 2.555338 7.104244 3.685730 2.499342 5.086333 1.412224 3.671392 5.670734 2.886220 0.000000 6.186635 7.352172 4.178036 6.205964 3.855568 2.435892 4.720355 2.798872 4.652371 5.050466 1.408177 2.471916 0.000000 7.331526 8.261641 3.767358 7.191646 4.256893 2.831688 5.438373 2.410557 4.643419 5.877000 2.469079 1.409772 1.426834 0.000000 3.316627 3.445424 4.097506 2.784229 2.160086 3.520643 1.105114 4.468578 2.755266 2.180159 4.370469 5.836070 5.736220 6.347829 0.000000 2.613086 3.847467 4.390688 2.700019 2.165058 2.898193 1.105685 4.198503 3.388824 2.167446 3.203260 5.357893 4.587277 5.491827 1.782569 0.000000 5.870875 5.598948 2.174105 5.116152 2.248818 3.356169 3.012843 3.312565 1.088842 3.923329 4.743673 4.654445 5.740010 5.703311 2.758658 3.890963 0.000000 7.570886 7.595540 1.017460 6.926439 3.262502 3.269302 4.680499 2.156708 2.155820 5.484233 4.551362 2.918859 4.936456 4.281903 4.904222 5.355391 2.554191 0.000000 2.663790 3.097228 4.675225 2.116857 2.755247 3.052388 2.197096 4.287437 3.917246 1.102859 3.095231 5.266358 4.316565 5.253019 3.099026 2.532225 4.530260 5.626873 0.000000 3.272949 2.446161 4.517503 2.117212 2.838416 3.750730 2.216708 4.671445 3.481735 1.099622 4.377123 5.874460 5.617217 6.255083 2.525879 3.099637 3.682273 5.316438 1.805497 0.000000 4.054934 5.484816 4.480047 4.254276 2.988983 2.195396 3.156803 3.468701 4.262875 3.379654 1.096474 3.982527 2.177759 3.461850 4.232468 2.771820 5.227903 5.459310 2.677272 4.228464 0.000000 8.454897 8.974545 2.902932 8.064841 4.526475 3.497426 5.990324 2.196557 4.222600 6.596771 3.981899 1.095700 3.467414 2.184809 6.645259 6.332814 5.076609 2.879824 6.247284 6.690736 5.078157 0.000000 6.482884 7.833639 5.272493 6.658511 4.789944 3.431823 5.462140 3.894085 5.694433 5.664688 2.171136 3.452281 1.095464 2.181105 6.516560 5.182513 6.776952 6.027238 4.818051 6.314396 2.504741 4.357208 0.000000 8.312315 9.283370 4.699037 8.210982 5.350835 3.927055 6.525880 3.408895 5.680590 6.918915 3.451424 2.169067 2.183532 1.095579 7.442092 6.542772 6.721340 5.075414 6.234960 7.286512 4.352753 2.510159 2.496685 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,7,10,9,5,6,8,3,4,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s5;s5;s3s6;s3s5;s4s7;s6;s8;s11;s12s13;s7;s7;s9;s3;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4515888 0.3526289 0.2977828 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5000 LenP2D= 17325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.774552470965 -645.465461379278 0.309091091687 -644.000604055734 1.464857323543 -645.901226706855 -1.900622651120 -645.947890413755 -0.046663706901 -645.955872830171 -0.007982416416 -646.097658209594 -0.141785379423 -646.121573190012 -0.023914980418 -646.122633234522 -0.001060044510 -646.122766769649 -0.000133535127 -646.122810520729 -0.000043751080 -646.122825655974 -0.000015135246 -646.122831021221 -0.000005365246 -646.122954910194 -0.000123888973 -646.122954423136 0.000000487057 -646.122954960790 -0.000000537653 -646.122954788980 0.000000171810 -646.122955104302 -0.000000315322 -646.122955134148 -0.000000029846 -646.122955134287 -0.000000000139 -646.122955134313 -0.000000000026 -646.122955134321 -0.000000000008 -646.122955134 22 6.431132854629e+02 -3.140978041074e+03 1.034804157412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 4.52D+02 1.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.66D+02 4.03D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 9.26D-01 1.06D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 3.08D-04 1.57D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 7.68D-08 3.25D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 4.81D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.20D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.996 10.456 145.567 8.007 -5.941 70.960 325.777 26.774 344.246 11.845 -42.862 139.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1030S 2018-01-28T04:22:20.000+01:00 -18.80219 -18.80137 -14.20428 -14.05577 -9.96222 -9.94844 -9.94632 -9.92758 -9.91662 -9.91541 -9.91379 -9.91049 -9.90963 -9.90557 -1.10806 -0.95467 -0.90935 -0.77471 -0.76648 -0.72556 -0.67756 -0.66885 -0.63939 -0.57496 -0.54742 -0.54636 -0.52038 -0.49743 -0.47526 -0.46712 -0.45395 -0.44419 -0.43247 -0.41682 -0.39604 -0.39310 -0.38802 -0.37362 -0.36097 -0.35858 -0.33648 -0.31829 -0.30504 -0.30330 -0.26985 -0.25859 -0.24722 -0.23763 -0.21133 -0.19196 -0.12516 -0.05529 -0.02056 0.00816 0.03885 0.06071 0.07582 0.08324 0.09756 0.10512 0.11387 0.12088 0.12750 0.13363 0.14325 0.14446 0.15661 0.16106 0.17775 0.18389 0.19431 0.21019 0.21470 0.23128 0.24223 0.24980 0.25680 0.26512 0.27259 0.28126 0.30246 0.31224 0.32446 0.33265 0.33982 0.35117 0.35746 0.36723 0.36940 0.37082 0.37960 0.39009 0.39398 0.41443 0.41509 0.43060 0.44404 0.44721 0.46276 0.48419 0.50389 0.51103 0.51907 0.54321 0.56099 0.56557 0.57741 0.58446 0.59526 0.60220 0.61330 0.62818 0.66435 0.68747 0.69934 0.71994 0.73883 0.75028 0.77558 0.79909 0.80879 0.81860 0.85262 0.89994 0.91208 0.92625 0.93515 0.96847 0.98105 1.01846 1.04914 1.06990 1.08271 1.11442 1.13654 1.17455 1.19600 1.23416 1.24353 1.25736 1.28917 1.36413 1.44256 1.46592 1.57758 1.68959 22.29075 22.49471 22.53361 22.56298 22.57181 22.62396 22.65474 22.67719 22.73210 22.78508 31.25145 31.48303 41.44464 41.52872 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.215432 -0.206666 -0.408099 0.148035 0.382358 0.116919 -0.560762 0.235637 -0.417146 -0.367852 -0.402451 -0.347208 -0.254694 -0.213058 0.229527 0.255106 0.272393 0.309908 0.265601 0.260232 0.238022 0.230012 0.224747 0.224868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.215432 -0.206666 -0.098191 0.148035 0.382358 0.116919 -0.076128 0.235637 -0.144753 0.157981 -0.164429 -0.117195 -0.029947 0.011810 0.00000 -2.06256696e+00 1.25019278e+00 -2.91686213e-01 1.82996098e+02 1.04562399e+01 1.45567461e+02 8.00667370e+00 -5.94098109e+00 7.09600758e+01 -12.7024 -8.1268 -0.0003 0.0003 0.0005 5.2496 28.7139 36.1562 61.7303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4894 36.1508 61.4911 68.5762 182.8101 196.4213 219.0757 233.4276 359.7399 424.2066 440.8223 456.2723 519.4236 530.3699 567.0951 576.2032 583.6734 634.0611 660.4167 744.3397 751.2395 752.5200 769.7036 791.5929 807.5266 853.3568 859.4739 868.5115 935.7721 975.7094 1007.5394 1012.9962 1020.9493 1074.6739 1098.0838 1133.7577 1155.6702 1171.6944 1225.5759 1236.7666 1244.1987 1267.8414 1277.0793 1299.0425 1336.3376 1351.9370 1390.9162 1419.7922 1422.2464 1447.9419 1458.7388 1476.3606 1483.1548 1563.4615 1588.3921 1632.4788 3002.2751 3044.4241 3062.9502 3124.3531 3131.6533 3133.8851 3146.1801 3164.6685 3220.9840 3611.7323 12.4974 6.3322 2.7974 5.2082 4.3550 5.8823 3.9740 3.2090 6.2150 2.8686 3.5251 3.4230 1.3031 5.0444 5.4211 3.0591 5.1621 3.3624 7.5646 3.6359 3.6102 1.4272 4.1422 1.3408 1.5440 1.6611 4.2335 5.2551 1.3766 1.3008 1.8440 2.1947 5.1628 3.2716 1.5554 1.4170 1.2647 1.1120 5.2119 1.8186 1.6726 1.4082 1.3819 1.9675 1.5672 1.7903 5.2434 4.1986 2.4660 1.1500 3.7829 1.0994 3.0271 6.1288 6.1844 6.8798 1.0593 1.0596 1.1020 1.0858 1.0890 1.1067 1.0950 1.1001 1.0986 1.0810 0.0060 0.0049 0.0062 0.0144 0.0858 0.1337 0.1124 0.1030 0.4739 0.3041 0.4036 0.4199 0.2071 0.8360 1.0272 0.5984 1.0361 0.7965 1.9439 1.1869 1.2004 0.4762 1.4459 0.4950 0.5932 0.7127 1.8425 2.3355 0.7102 0.7296 1.1029 1.3269 3.1706 2.2262 1.1050 1.0731 0.9952 0.8995 4.6124 1.6389 1.5255 1.3337 1.3279 1.9562 1.6490 1.9279 5.9767 4.9866 2.9389 1.4205 4.7428 1.4119 3.9233 8.8267 9.1931 10.8024 5.6258 5.7861 6.0914 6.2449 6.2926 6.4042 6.3860 6.4912 6.7151 8.3082 0.3418 2.2145 2.8015 0.2306 7.2273 2.5634 7.4783 0.9895 1.8373 12.3742 0.9883 5.7282 93.6639 4.5914 2.0336 10.1818 33.3475 2.8885 1.2117 0.7523 20.1215 103.2407 7.1833 4.2761 14.9494 4.7706 12.7237 5.1690 2.6727 0.0386 3.1219 10.9443 6.1671 3.0521 47.2517 4.7503 16.2694 2.4385 177.6635 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