Gaussian 09 GINC-KIMIK2021 CBGUSER 000051905 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7608.inp" -scrdir="/scratch/" chk=000051905.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051905 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 11 12 8 23 11 5 11 17 6 7 8 15 9 16 10 10 18 19 13 20 21 14 22 24 25 1.3694 1.4323 1.3609 0.9727 1.2249 1.3952 1.3927 1.0173 1.3949 1.3949 1.395 1.0876 1.3947 1.0812 1.395 1.3948 1.0862 1.0867 1.4927 1.0964 1.0959 1.3376 1.0868 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 5 5 11 4 4 6 5 5 8 5 5 9 2 2 6 7 7 10 8 8 9 1 1 3 1 1 1 13 13 20 12 12 14 13 13 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 23 11 17 17 6 7 7 8 15 15 9 16 16 6 10 10 10 18 18 9 19 19 3 4 4 13 20 21 20 21 21 14 22 22 24 25 25 116.0406 108.9015 128.6036 115.8451 115.5513 119.9874 120.0051 120.0074 119.9903 120.4522 119.5575 119.9973 124.1835 115.8192 120.0118 119.995 119.9932 120.0068 120.0668 119.9264 120.0049 120.7159 119.2792 123.5542 109.302 127.1438 108.7507 109.3208 109.3034 111.3466 109.0362 109.0566 123.958 117.3825 118.659 120.4146 121.5763 118.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 23 23 11 11 17 17 5 5 17 17 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 2 2 6 6 7 7 18 18 1 1 20 20 21 21 12 12 22 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 11 11 12 12 12 8 8 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 3 4 13 20 21 6 10 6 7 6 7 1 3 1 3 8 15 8 15 9 16 9 16 2 10 2 10 10 18 10 18 9 19 9 19 8 19 8 19 14 22 14 22 14 22 24 25 24 25 0.0001 179.958 -179.9987 -58.2381 61.063 -179.9989 -0.0069 179.923 0.0004 -0.0674 -179.9899 179.9972 -0.0468 -0.0124 179.9436 -179.914 0.0528 0.0086 179.9753 179.9129 -0.0746 -0.0097 -179.9971 179.9836 -0.0085 0.0165 -179.9755 0.0106 -179.9972 179.9991 -0.0087 -179.9826 0.0105 0.0094 -179.9975 -0.0105 179.9964 179.9973 0.0042 120.139 -60.1249 -0.379 179.3571 -120.7553 58.9808 179.8771 -0.1484 0.1441 -179.8814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 4970 LenP2D= 16740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.68D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00470 0.01200 0.01730 0.01763 0.01807 0.02040 0.02124 0.02155 0.02156 0.02157 0.02158 0.02160 0.02165 0.02168 0.02206 0.02228 0.02964 0.03047 0.05897 0.06418 0.06861 0.10790 0.14428 0.15325 0.15737 0.15998 0.16002 0.16008 0.16054 0.16100 0.16559 0.16865 0.21043 0.21729 0.22309 0.22679 0.23323 0.24174 0.24659 0.25062 0.25206 0.28689 0.32463 0.34133 0.34465 0.34857 0.35020 0.35172 0.35265 0.35343 0.35398 0.35690 0.36420 0.36918 0.42364 0.43093 0.44841 0.46257 0.46449 0.46533 0.47825 0.49580 0.51172 0.52697 0.53408 0.55074 0.59460 0.91975 RFO step: Lambda=-1.22546704D-08. 1 2 0.00057358 0.00000020 0.00000012 0.00000005 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 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 2.66736 2.83065 2.65888 1.86897 2.37434 2.68648 2.61603 1.93214 2.67827 2.68611 2.66204 2.07004 2.66454 2.06149 2.67554 2.66866 2.07011 2.07320 2.84877 2.08068 2.08940 2.56212 2.07506 2.07027 2.07396 2.00849 1.93128 2.23238 2.04916 2.00165 2.03950 2.14299 2.10069 2.08795 2.12344 2.07179 2.07173 2.09329 2.11816 2.02948 2.14259 2.11112 2.12630 2.07641 2.08048 2.06858 2.10817 2.10644 2.16969 1.87618 2.23730 1.94207 1.81369 1.88060 1.95538 1.93690 1.93035 2.15843 2.01982 2.10468 2.12189 2.12419 2.03709 0.02488 -3.12245 1.46488 -2.71087 -0.66215 3.13872 -0.00255 -3.13979 0.00131 0.00170 -3.14038 -3.13236 0.00321 0.00933 -3.13829 3.14137 -0.00002 0.00026 -3.14113 -3.14101 0.00097 0.00007 -3.14113 3.14148 -0.00043 -0.00031 3.14096 -0.00024 -3.14143 3.14096 -0.00024 3.14152 0.00000 0.00027 -3.14125 0.00007 -3.14159 3.14127 -0.00040 2.03251 -1.13316 0.01055 3.12806 -2.15669 0.96082 3.11170 -0.02309 -0.00469 -3.13948 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00012 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00012 0.00006 -0.00003 -0.00002 0.00008 0.00003 -0.00005 0.00000 0.00005 0.00003 -0.00004 0.00002 -0.00020 -0.00028 0.00111 0.00107 0.00111 0.00002 0.00001 -0.00018 -0.00019 -0.00039 -0.00040 -0.00015 -0.00023 0.00007 -0.00002 -0.00002 -0.00007 -0.00001 -0.00006 0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00003 -0.00005 -0.00005 -0.00013 -0.00011 -0.00013 -0.00002 -0.00005 0.00001 -0.00008 0.00005 0.00001 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00006 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00006 0.00003 -0.00002 0.00000 0.00002 0.00005 0.00004 -0.00008 -0.00007 -0.00019 -0.00018 0.00001 -0.00002 0.00012 0.00009 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00004 0.00005 0.00006 0.00001 0.00008 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00010 0.00013 -0.00003 0.00000 0.00003 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00004 -0.00003 0.00007 -0.00003 -0.00011 0.00011 -0.00003 -0.00003 0.00004 0.00003 -0.00005 0.00000 0.00005 0.00004 -0.00003 -0.00001 -0.00014 -0.00025 0.00110 0.00107 0.00114 0.00007 0.00005 -0.00026 -0.00025 -0.00058 -0.00058 -0.00013 -0.00025 0.00019 0.00007 -0.00003 -0.00010 -0.00004 -0.00010 0.00003 0.00010 0.00003 0.00010 -0.00001 0.00001 0.00005 0.00007 0.00000 -0.00001 -0.00007 -0.00008 0.00004 0.00005 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00006 -0.00004 -0.00010 -0.00009 -0.00011 -0.00003 -0.00004 2.66732 2.83069 2.65894 1.86898 2.37442 2.68650 2.61600 1.93214 2.67829 2.68611 2.66202 2.07004 2.66452 2.06149 2.67554 2.66862 2.07012 2.07319 2.84877 2.08068 2.08938 2.56212 2.07505 2.07026 2.07398 2.00846 1.93122 2.23236 2.04914 2.00169 2.03946 2.14303 2.10070 2.08792 2.12346 2.07180 2.07171 2.09319 2.11829 2.02945 2.14259 2.11115 2.12634 2.07637 2.08047 2.06854 2.10816 2.10648 2.16965 1.87624 2.23727 1.94196 1.81380 1.88057 1.95535 1.93694 1.93038 2.15838 2.01982 2.10474 2.12194 2.12416 2.03707 0.02474 -3.12270 1.46597 -2.70981 -0.66101 3.13879 -0.00250 -3.14004 0.00106 0.00112 -3.14096 -3.13249 0.00295 0.00952 -3.13822 3.14134 -0.00011 0.00022 -3.14123 -3.14098 0.00107 0.00010 -3.14103 3.14148 -0.00042 -0.00025 3.14104 -0.00024 -3.14145 3.14089 -0.00032 3.14155 0.00004 0.00028 -3.14123 0.00005 3.14156 3.14126 -0.00042 2.03256 -1.13318 0.01055 3.12800 -2.15673 0.96072 3.11161 -0.02319 -0.00472 -3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.002042 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407853e-08 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 12 12 12 13 13 14 14 11 12 8 23 11 5 11 17 6 7 8 15 9 16 10 10 18 19 13 20 21 14 22 24 25 1.4115 1.4979 1.407 0.989 1.2564 1.4216 1.3843 1.0224 1.4173 1.4214 1.4087 1.0954 1.41 1.0909 1.4158 1.4122 1.0955 1.0971 1.5075 1.101 1.1057 1.3558 1.0981 1.0955 1.0975 -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 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 11 8 5 5 11 4 4 6 5 5 8 5 5 9 2 2 6 7 7 10 8 8 9 1 1 3 1 1 1 13 13 20 12 12 14 13 13 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 23 11 17 17 6 7 7 8 15 15 9 16 16 6 10 10 10 18 18 9 19 19 3 4 4 13 20 21 20 21 21 14 22 22 24 25 25 115.0778 110.6542 127.9058 117.4084 114.6859 116.8549 122.7846 120.3606 119.6308 121.6642 118.705 118.7015 119.9369 121.3616 116.2807 122.7612 120.9582 121.8281 118.9694 119.2025 118.5208 120.789 120.6902 124.314 107.4971 128.188 111.2724 103.9169 107.7503 112.0351 110.9764 110.6011 123.6687 115.7273 120.5896 121.5756 121.7069 116.7164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 23 23 11 11 17 17 5 5 17 17 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 2 2 6 6 7 7 18 18 1 1 20 20 21 21 12 12 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 11 11 12 12 12 8 8 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 3 4 13 20 21 6 10 6 7 6 7 1 3 1 3 8 15 8 15 9 16 9 16 2 10 2 10 10 18 10 18 9 19 9 19 8 19 8 19 14 22 14 22 14 22 24 25 24 1.4253 -178.9034 83.9313 -155.3215 -37.9383 179.8352 -0.1459 -179.8966 0.0752 0.0976 -179.9306 -179.4709 0.1837 0.5347 -179.8107 179.9873 -0.0009 0.0148 -179.9735 -179.9667 0.0557 0.0041 -179.9734 179.9937 -0.0248 -0.0177 179.9639 -0.0137 -179.9909 179.9635 -0.0137 179.9957 -0.0002 0.0153 -179.9805 0.0042 180.0 179.9813 -0.0228 116.4543 -64.9255 0.6045 179.2246 -123.5691 55.0511 178.2872 -1.3228 -0.2688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 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|25 H 1S|2S 1.13226 0.85942 0.94393 0.86634 0.97896 1.19803 1.29199 0.13799 0.39277 0.46702 1.13223 0.85950 0.94644 0.88120 0.99694 1.17427 1.31598 0.19073 0.39881 0.52308 1.13245 0.85924 0.97107 0.84063 1.30085 1.04825 1.06355 0.42704 0.20900 0.39694 1.15904 0.83120 0.81984 0.73001 0.96923 0.99227 1.19081 0.11331 0.18231 0.47711 1.17434 0.81408 0.76951 0.24619 0.82898 0.96325 0.81098 -0.10950 -0.22572 0.19336 1.17420 0.81413 0.73878 0.54240 0.90633 0.93195 0.84540 0.18243 0.19676 0.26928 1.17425 0.81411 0.74658 0.53988 0.94397 0.92627 0.79750 0.07671 0.13144 0.24406 1.17439 0.81402 0.77981 0.24825 0.88262 0.87097 0.81227 -0.10555 -0.04408 0.18515 1.17439 0.81408 0.75675 0.51377 0.92723 0.94310 0.74794 -0.03388 0.11325 0.23865 1.17426 0.81415 0.74337 0.52475 0.93004 0.90650 0.83015 0.19764 0.06307 0.28439 1.17440 0.81434 0.79883 0.11469 0.83951 0.86703 0.80439 0.09641 0.09533 0.14674 1.17431 0.81418 0.75076 0.62251 0.74550 0.89489 0.99343 0.02535 0.09175 0.21314 1.17444 0.81412 0.76414 0.42480 0.86598 0.82967 0.90251 0.05466 0.12151 0.11302 1.17445 0.81426 0.76141 0.55768 0.88843 0.84561 0.88664 0.18491 0.26492 0.17968 0.51471 0.23473 0.51165 0.18242 0.49375 0.17974 0.52015 0.24874 0.51863 0.26204 0.51552 0.25284 0.51523 0.25332 0.51925 0.24491 0.49257 0.15044 0.51734 0.25582 0.51759 0.25288 -0.1052 0.8851 -0.0872 0.8956 -56.3446 -84.3677 -83.4616 7.1534 -0.7305 -1.4701 18.3800 -9.6431 -8.7369 7.1534 -0.7305 -1.4701 -77.3887 -3.7271 -2.4145 -1.5831 -5.4722 11.2771 12.2304 -0.3202 -2.0167 -4.4951 -4221.9173 -606.6288 -124.6336 103.0429 25.8896 63.7026 -4.5910 -5.3223 1.1995 -1016.2221 -909.3123 -128.5777 -21.6705 -14.8702 -15.3421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.990732 0.000000 2.360194 6.731703 0.000000 2.254712 4.808434 2.376080 0.000000 3.644735 3.699142 3.037493 1.421621 0.000000 4.627488 2.391506 4.427664 2.418683 1.417282 0.000000 4.405017 4.237650 2.958734 2.495964 1.421426 2.462849 0.000000 5.964116 1.407018 5.424244 3.716072 2.442805 1.408693 2.832200 0.000000 5.792242 3.742599 4.321258 3.760567 2.435907 2.814967 1.410014 2.430690 0.000000 6.472747 2.477964 5.400192 4.257992 2.837789 2.457840 2.466302 1.415836 1.412192 0.000000 1.411504 6.133713 1.256446 1.384345 2.521026 3.746444 3.043524 4.953523 4.448225 5.255848 0.000000 1.497914 8.434072 2.773244 3.637323 4.946488 6.051427 5.451907 7.343440 6.861832 7.711011 2.455276 0.000000 2.480889 9.027443 3.305769 4.347444 5.563567 6.679803 5.963586 7.924284 7.336327 8.228503 3.195953 1.507504 0.000000 3.532647 10.075196 4.659017 5.495082 6.756173 7.771957 7.246388 9.050741 8.607697 9.440146 4.455808 2.525281 1.355818 0.000000 4.609972 2.575432 4.949704 2.655837 2.199680 1.095420 3.465377 2.160249 3.910085 3.438416 4.038197 6.098943 6.761410 7.733634 0.000000 4.169335 5.328222 2.244701 2.746999 2.181323 3.448981 1.090895 3.923069 2.186147 3.457564 2.758744 4.959710 5.410596 6.735185 4.367860 0.000000 2.274356 4.816481 3.220513 1.022446 2.098716 2.557521 3.392243 3.962412 4.534424 4.785355 2.035703 3.770842 4.521875 5.505019 2.347338 3.756722 0.000000 6.523361 4.638667 4.753153 4.653070 3.426965 3.910423 2.164348 3.423386 1.095456 2.168838 5.128974 7.445648 7.853876 9.148775 5.005517 2.508477 5.504492 0.000000 7.567823 2.749365 6.416392 5.354988 3.934877 3.453362 3.458468 2.190527 2.186188 1.097093 6.336888 8.791718 9.285523 10.498897 4.342308 4.363256 5.862938 2.506647 0.000000 2.061409 8.985667 3.772899 4.293065 5.669197 6.644713 6.318079 7.989845 7.721791 8.479717 3.291496 1.101050 2.174933 2.674436 6.542885 5.906308 4.207192 8.362286 9.570259 0.000000 2.115675 8.635975 2.437744 3.873391 5.026712 6.254434 5.289462 7.454994 6.674411 7.654026 2.557451 1.105664 2.165278 3.267447 6.454849 4.642991 4.224449 7.137291 8.704297 1.814252 0.000000 2.854021 8.750572 2.908611 4.232809 5.256193 6.445257 5.453388 7.580747 6.766267 7.737767 3.083003 2.217087 1.098075 2.135242 6.674030 4.824454 4.601677 7.191239 8.754322 3.128276 2.557071 0.000000 7.860458 0.989015 7.406338 5.639401 4.422322 3.232977 4.710930 1.984826 3.933648 2.535938 6.919320 9.276691 9.845405 10.923400 3.547914 5.789431 5.735801 4.659733 2.385519 9.870890 9.420613 9.504147 0.000000 4.443530 10.646814 5.315777 6.217823 7.390688 8.398861 7.802698 9.623352 9.112766 9.961094 5.215903 3.525988 2.143357 1.095540 8.392194 7.269246 6.266812 9.601470 10.989456 3.767515 4.183867 2.488294 11.466419 0.000000 3.815760 10.520845 5.316841 5.942233 7.289553 8.226539 7.906238 9.564117 9.292000 10.059303 4.966105 2.787030 2.146355 1.097491 8.072924 7.450745 5.805592 9.893685 11.138916 2.475658 3.588990 3.120520 11.410708 1.867025 0.000000 2.0543464 0.2549772 0.2373168 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 4995 LenP2D= 16780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.64D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.919240906400 -666.883383722323 0.035857184077 -667.116537523698 -0.233153801376 -667.129074246010 -0.012536722312 -667.219517709857 -0.090443463847 -667.224453097249 -0.004935387392 -667.224878248560 -0.000425151311 -667.224937453673 -0.000059205113 -667.224945061606 -0.000007607933 -667.224936159516 0.000008902089 -667.224936184065 -0.000000024549 -667.224936297236 -0.000000113171 -667.224936339423 -0.000000042186 -667.224936350690 -0.000000011267 -667.224936351482 -0.000000000792 -667.224936351505 -0.000000000023 -667.224936351502 0.000000000003 -667.224936352 17 6.649886742530e+02 -3.197799215761e+03 1.046331854119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13975871e-02 3.48221054e-01 -3.43087366e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006674551 0.034581166 -0.002651842 -0.006691173 0.031699755 -0.001399490 0.000612206 -0.047022410 0.002484756 0.016861678 0.014872878 -0.001500920 0.005617449 -0.013572515 0.000685469 0.001385977 0.018808077 -0.000995468 -0.005726161 -0.028251516 0.001681468 0.013326283 -0.014561379 0.000187278 -0.002867770 0.002204404 -0.000091147 -0.010297361 -0.013622786 0.001100656 -0.023299274 0.026015621 -0.001079081 0.021863105 -0.010614247 -0.000452477 -0.007793172 0.003203470 -0.004924688 0.008594446 0.001282188 0.006724789 -0.000106876 0.006105237 -0.000304231 0.010876911 0.001729370 -0.000541192 0.004880290 0.003927906 -0.000324783 -0.001026005 -0.005532861 0.000327035 -0.008733210 -0.000399904 0.000374956 0.001615215 -0.004969385 0.003352458 -0.002295337 -0.008104933 -0.004476228 -0.002917931 0.003768986 -0.007389330 -0.015539493 -0.001460008 0.000702792 0.007135179 0.003445590 0.000790479 0.001199577 -0.003532704 0.007718741 0.047022410 0.011575210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.239282554878 -667.239291784283 -0.000009229405 -667.239291625396 0.000000158886 -667.239291834579 -0.000000209183 -667.239291839638 -0.000000005059 -667.239291841381 -0.000000001743 -667.239291841657 -0.000000000276 -667.239291841654 0.000000000002 -667.239291841662 -0.000000000008 -667.239291842 9 6.640711679376e+02 -3.185448276819e+03 1.040811512789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804110 -18.796087 -18.755383 -14.050129 -10.053365 -9.973629 -9.963111 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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 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 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|25 H 1S|2S 1.13240 0.85931 0.94939 0.90004 0.97158 1.19396 1.24711 0.18875 0.40487 0.45713 1.13231 0.85944 0.94836 0.89993 0.99579 1.17525 1.28315 0.21362 0.42980 0.50479 1.13251 0.85919 0.97268 0.85635 1.28259 1.03332 1.06984 0.43289 0.25978 0.37496 1.15907 0.83119 0.82055 0.73843 0.96718 1.02933 1.14218 0.12165 0.24225 0.41152 1.17441 0.81412 0.76797 0.29484 0.81529 0.92263 0.82709 -0.09491 -0.15328 0.10769 1.17425 0.81413 0.74074 0.56198 0.89639 0.90720 0.85348 0.17507 0.19743 0.25737 1.17431 0.81414 0.74697 0.55661 0.93667 0.88846 0.81340 0.09781 0.15712 0.20958 1.17448 0.81404 0.77793 0.30311 0.85839 0.83495 0.82993 -0.06833 -0.00478 0.13171 1.17442 0.81412 0.75697 0.52277 0.91021 0.89920 0.79070 -0.05067 0.13079 0.21750 1.17431 0.81420 0.74284 0.53714 0.92474 0.87810 0.83723 0.18470 0.10064 0.23334 1.17450 0.81433 0.80042 0.14342 0.83153 0.84100 0.79851 0.09335 0.09624 0.13511 1.17443 0.81414 0.75072 0.65596 0.71558 0.93968 0.93318 0.06784 0.17888 0.13010 1.17449 0.81422 0.76689 0.42527 0.88002 0.79814 0.89916 0.08213 0.15746 0.03160 1.17448 0.81429 0.75916 0.57842 0.88002 0.78253 0.93736 0.15320 0.22556 0.24561 0.51051 0.23974 0.50664 0.19320 0.48949 0.17599 0.51550 0.25887 0.51283 0.26523 0.51418 0.26276 0.50704 0.25071 0.51238 0.23388 0.48452 0.15973 0.51225 0.26507 0.51241 0.27001 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.304539 -0.442441 -0.274118 -0.463350 0.524121 -0.578041 -0.395068 0.348580 -0.166011 -0.427231 0.271582 -0.360516 -0.029366 -0.550639 0.249753 0.300159 0.334522 0.225632 0.221934 0.223061 0.242243 0.253735 0.355750 0.222677 0.217573 0.00000 -2.22297140e-01 3.29310968e-01 5.22939530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5650 0.8370 0.1329 1.0186 -56.4622 -85.5094 -81.5859 5.7203 6.1363 1.5449 18.0569 -10.9902 -7.0667 5.7203 6.1363 1.5449 -79.9478 -3.5291 -18.6278 -7.7818 8.5802 -23.6866 11.8445 -0.6713 -7.7731 -4.9981 -3981.9021 -535.1232 -286.3844 111.3951 66.9180 76.0883 -49.9536 -72.0035 -65.4940 -986.9974 -863.3337 -126.5204 -39.3913 10.7091 23.3950 0 -667.2392918 2.827E-9 1.53E-5 13.4248968,-8.1709615,-5.2539353,4.2528732,4.5621732,1.1485668 C01 [X(C10H11N1O3)] -0.2222971 0.329311 0.052294 @ -0.000004498 -0.000005030 -0.000012378 -0.000011780 0.000023261 0.000017048 0.000011211 -0.000047804 -0.000021823 0.000021045 -0.000006583 0.000018820 -0.000006839 -0.000018725 -0.000009921 -0.000007643 0.000011192 0.000011331 -0.000018441 -0.000017198 -0.000021690 0.000028405 -0.000034329 -0.000008283 0.000000191 0.000032194 0.000013616 -0.000004098 -0.000014673 -0.000006324 -0.000011739 0.000068623 0.000017161 -0.000002263 -0.000018371 0.000009607 -0.000000021 0.000017160 -0.000014635 -0.000012127 -0.000003302 -0.000002020 -0.000002793 -0.000006820 0.000007268 0.000008944 0.000010276 0.000003583 -0.000003523 -0.000001036 -0.000006569 0.000002272 -0.000001038 -0.000007097 0.000005268 0.000003568 0.000001770 0.000007005 -0.000007342 -0.000004094 -0.000000277 0.000006649 -0.000003193 -0.000001279 0.000004998 0.000004469 -0.000001379 -0.000009640 0.000003958 0.000001395 0.000006214 0.000005392 0.000002966 0.000007758 0.000004003 182.11189999999993 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000051905 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8591.inp" -scrdir="/scratch/" chk=000051905-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 000051905 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000026 0.041118 0.016178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.3263063380 162 380 162 51 51 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.990733 0.000000 2.360195 6.731703 0.000000 2.254712 4.808435 2.376080 0.000000 3.644735 3.699142 3.037493 1.421621 0.000000 4.627488 2.391506 4.427664 2.418683 1.417282 0.000000 4.405017 4.237650 2.958733 2.495963 1.421426 2.462848 0.000000 5.964116 1.407019 5.424244 3.716072 2.442805 1.408693 2.832199 0.000000 5.792242 3.742599 4.321257 3.760566 2.435907 2.814966 1.410014 2.430689 0.000000 6.472747 2.477965 5.400191 4.257992 2.837789 2.457839 2.466302 1.415836 1.412192 0.000000 1.411504 6.133713 1.256446 1.384344 2.521026 3.746444 3.043524 4.953524 4.448225 5.255848 0.000000 1.497914 8.434072 2.773244 3.637323 4.946488 6.051427 5.451907 7.343441 6.861831 7.711010 2.455276 0.000000 2.480889 9.027444 3.305769 4.347444 5.563567 6.679803 5.963586 7.924285 7.336326 8.228502 3.195954 1.507503 0.000000 3.532646 10.075196 4.659017 5.495082 6.756173 7.771957 7.246387 9.050741 8.607696 9.440145 4.455808 2.525281 1.355818 0.000000 4.609971 2.575433 4.949703 2.655837 2.199679 1.095420 3.465377 2.160249 3.910085 3.438416 4.038196 6.098943 6.761410 7.733633 0.000000 4.169336 5.328223 2.244701 2.746999 2.181324 3.448981 1.090895 3.923068 2.186147 3.457564 2.758744 4.959710 5.410596 6.735185 4.367860 0.000000 2.274356 4.816482 3.220514 1.022447 2.098717 2.557522 3.392244 3.962413 4.534424 4.785355 2.035703 3.770842 4.521875 5.505019 2.347338 3.756722 0.000000 6.523362 4.638668 4.753153 4.653070 3.426966 3.910423 2.164348 3.423387 1.095456 2.168838 5.128974 7.445648 7.853876 9.148774 5.005517 2.508476 5.504492 0.000000 7.567824 2.749366 6.416391 5.354988 3.934878 3.453362 3.458468 2.190526 2.186188 1.097093 6.336888 8.791718 9.285524 10.498897 4.342308 4.363256 5.862939 2.506647 0.000000 2.061408 8.985667 3.772899 4.293065 5.669196 6.644712 6.318078 7.989845 7.721791 8.479716 3.291496 1.101050 2.174933 2.674436 6.542884 5.906308 4.207192 8.362285 9.570258 0.000000 2.115675 8.635975 2.437744 3.873391 5.026713 6.254434 5.289462 7.454995 6.674411 7.654026 2.557452 1.105664 2.165277 3.267446 6.454849 4.642992 4.224449 7.137291 8.704297 1.814251 0.000000 2.854020 8.750572 2.908611 4.232809 5.256193 6.445257 5.453388 7.580748 6.766267 7.737766 3.083003 2.217087 1.098076 2.135242 6.674029 4.824455 4.601677 7.191239 8.754322 3.128276 2.557071 0.000000 7.860458 0.989015 7.406338 5.639401 4.422322 3.232977 4.710930 1.984826 3.933648 2.535938 6.919320 9.276691 9.845405 10.923400 3.547915 5.789430 5.735802 4.659733 2.385519 9.870890 9.420613 9.504147 0.000000 4.443530 10.646815 5.315778 6.217824 7.390689 8.398862 7.802699 9.623353 9.112767 9.961094 5.215904 3.525988 2.143358 1.095540 8.392193 7.269247 6.266812 9.601471 10.989456 3.767515 4.183867 2.488294 11.466420 0.000000 3.815760 10.520845 5.316842 5.942233 7.289553 8.226540 7.906238 9.564118 9.292000 10.059303 4.966106 2.787030 2.146355 1.097491 8.072924 7.450746 5.805592 9.893685 11.138916 2.475659 3.588990 3.120520 11.410708 1.867025 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,9,7,10,12,6,5,8,11,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1s3s4;s1;s12;s13;s6;s7;s4;s9;s10;s12;s12;s13;s2;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0543467 0.2549772 0.2373168 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= 5671 NPrTT= 29247 LenC2= 4995 LenP2D= 16780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.64D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.949282804745 -666.866092888924 0.083189915821 -667.119629106743 -0.253536217820 -667.141677251802 -0.022048145059 -667.229122516816 -0.087445265014 -667.238631612613 -0.009509095797 -667.239244216707 -0.000612604094 -667.239309372332 -0.000065155626 -667.239320795156 -0.000011422824 -667.239285269123 0.000035526034 -667.239285287438 -0.000000018315 -667.239285407128 -0.000000119690 -667.239285434978 -0.000000027850 -667.239285443122 -0.000000008144 -667.239285443371 -0.000000000249 -667.239285443403 -0.000000000032 -667.239285443409 -0.000000000006 -667.239285443 17 6.640712390866e+02 -3.185448380971e+03 1.040811550103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339043. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.78D+02 1.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 8.51D+01 1.92D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.51D-01 9.09D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 4.18D-04 2.49D-03. 53 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 4.84D-08 2.69D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 3.59D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 5.99D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.753 -7.608 117.378 -1.813 2.878 68.391 335.398 -7.120 257.051 -7.738 6.628 102.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.700S 2017-05-18T22:02:00.000+02:00 -18.80411 -18.79609 -18.75538 -14.05013 -10.05336 -9.97363 -9.96311 -9.96064 -9.91510 -9.91248 -9.90893 -9.90890 -9.90704 -9.89836 -1.01224 -0.97372 -0.93144 -0.87682 -0.77563 -0.72516 -0.68985 -0.67787 -0.63696 -0.58908 -0.56596 -0.54225 -0.51854 -0.50651 -0.47825 -0.45112 -0.44132 -0.43052 -0.42027 -0.41283 -0.39527 -0.38940 -0.38289 -0.36272 -0.35465 -0.34114 -0.33618 -0.33179 -0.31540 -0.31126 -0.30232 -0.26756 -0.25641 -0.24135 -0.23426 -0.20911 -0.19486 -0.04829 -0.04419 -0.03229 0.00581 0.02909 0.05758 0.06638 0.09177 0.10279 0.10519 0.11437 0.11956 0.13296 0.13800 0.15301 0.15601 0.16275 0.17607 0.18491 0.19458 0.21143 0.22066 0.22544 0.25282 0.26185 0.26353 0.27148 0.27856 0.28496 0.28967 0.30062 0.30208 0.31744 0.32612 0.33093 0.33425 0.34579 0.35552 0.36309 0.37124 0.37708 0.37892 0.39376 0.40038 0.40917 0.41493 0.41993 0.43273 0.45791 0.46781 0.47847 0.49821 0.50828 0.52617 0.53233 0.55030 0.56803 0.59684 0.60980 0.63183 0.63850 0.65891 0.68678 0.69907 0.70398 0.72603 0.73304 0.78492 0.79449 0.81240 0.83849 0.84873 0.87666 0.89556 0.90552 0.91279 0.93944 0.96568 0.97359 0.99959 1.03890 1.05781 1.06794 1.07906 1.11941 1.13824 1.16934 1.18390 1.24300 1.30321 1.31476 1.36314 1.42171 1.46184 1.68974 1.71449 1.72908 22.26228 22.36619 22.38240 22.52870 22.55300 22.55918 22.63545 22.67658 22.68214 22.76732 31.48957 41.51302 41.51585 41.53553 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.304510 -0.442444 -0.274170 -0.463489 0.524177 -0.578109 -0.395102 0.348581 -0.166067 -0.427184 0.271736 -0.360587 -0.029328 -0.550596 0.249782 0.300207 0.334538 0.225652 0.221901 0.223065 0.242266 0.253706 0.355754 0.222675 0.217548 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 O N C C C C C C C C C C -0.304510 -0.086690 -0.274170 -0.128951 0.524177 -0.328327 -0.094895 0.348581 0.059585 -0.205283 0.271736 0.104743 0.224378 -0.110373 0.00000 -2.29915020e-01 -3.19318862e-01 7.64103898e-02 2.10752658e+02 -7.60752126e+00 1.17378468e+02 -1.81314065e+00 2.87750178e+00 6.83905062e+01 -10.4771 -2.4921 0.0006 0.0006 0.0009 6.8983 29.4037 35.3078 67.7881 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 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 29.2675 35.0680 67.7865 77.4122 108.4104 128.0683 226.4448 239.3026 251.0455 276.3860 306.0879 342.7268 351.9103 425.6344 445.6212 453.7564 515.6429 594.4703 597.2524 650.7878 664.9093 672.3434 686.7205 701.5594 763.5336 773.6938 864.0692 877.3686 879.4581 907.5453 933.5426 959.2848 965.1556 974.7114 981.3329 1011.2023 1023.1179 1090.7576 1141.8637 1149.9085 1164.6488 1177.5324 1209.3699 1252.9686 1281.6780 1284.8055 1319.1482 1343.2007 1392.1737 1427.2928 1447.3522 1450.1385 1486.0954 1530.3630 1602.0909 1635.2992 1660.7085 1666.6045 3018.0717 3089.5987 3106.0638 3122.5148 3128.1589 3147.4964 3152.0216 3198.7549 3199.8834 3542.6779 3589.1534 4.1021 4.6918 9.1345 3.4011 3.0626 4.0812 4.7566 4.4914 4.5834 5.9249 6.4077 2.3956 1.1049 4.0084 2.3584 2.9578 6.8849 3.0669 3.0240 1.6699 5.0513 2.5777 2.0071 4.5465 5.5623 1.4171 1.6651 3.7916 1.4230 3.4796 1.8846 1.5476 1.7087 1.3020 6.0351 2.1125 1.7254 1.6071 1.3977 2.5332 2.1975 1.1519 1.5159 1.1389 2.2278 1.2542 1.6649 1.2128 6.7849 1.1607 1.5179 1.5734 2.8167 2.3902 5.4128 6.2116 4.6304 8.4095 1.0608 1.0610 1.1016 1.0885 1.0968 1.0924 1.0946 1.0949 1.1143 1.0761 1.0660 0.0021 0.0034 0.0247 0.0120 0.0212 0.0394 0.1437 0.1515 0.1702 0.2667 0.3537 0.1658 0.0806 0.4279 0.2759 0.3588 1.0786 0.6386 0.6355 0.4167 1.3158 0.6866 0.5577 1.3184 1.9106 0.4998 0.7325 1.7196 0.6485 1.6885 0.9677 0.8391 0.9378 0.7288 3.4243 1.2727 1.0641 1.1266 1.0737 1.9735 1.7562 0.9410 1.3063 1.0534 2.1562 1.2198 1.7069 1.2892 7.7478 1.3931 1.8735 1.9495 3.6651 3.2982 8.1855 9.7870 7.5241 13.7621 5.6932 5.9673 6.2618 6.2532 6.3236 6.3764 6.4077 6.6008 6.7223 7.9571 8.0911 0.0865 0.8908 5.3270 0.2575 0.5889 3.3333 1.2505 5.7924 8.1333 9.6612 10.1966 3.7413 147.5857 10.1297 6.9911 6.3019 1.4684 3.3642 7.7951 38.9354 9.0609 3.5554 38.0421 57.1028 2.6080 50.9020 47.8601 2.3468 17.8712 169.2228 86.8482 36.4912 44.4162 4.0824 7.8992 166.3680 59.4250 30.6319 171.0219 351.6460 80.1025 46.9587 24.7478 13.8587 74.9040 14.6350 43.8304 5.6037 131.6084 13.6288 9.4944 124.7271 135.2023 377.9919 97.6014 252.9088 3.1090 196.6032 32.1117 9.3933 7.7788 11.9399 6.8676 11.8303 10.8035 5.7140 22.4530 32.1257 41.1824 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.12 -0.03 0.06 -0.07 0.15 -0.03 0.10 0.00 0.01 0.07 -0.03 0.00 0.03 -0.03 0.04 0.00 0.06 -0.05 0.03 -0.13 0.02 -0.04 0.05 -0.07 -0.01 -0.14 -0.03 -0.04 -0.05 -0.01 0.10 -0.02 0.01 0.12 0.05 0.02 -0.15 0.09 0.00 -0.27 -0.02 0.08 0.00 0.14 -0.08 0.06 -0.19 0.04 0.07 -0.01 -0.11 -0.01 -0.22 -0.04 -0.07 -0.06 0.00 0.22 -0.09 0.02 0.22 0.23 0.05 -0.25 0.23 0.05 -0.10 0.14 0.00 -0.47 0.03 -0.03 -0.18 -0.15 0.01 0.00 -0.16 0.04 0.00 0.11 0.03 -0.01 -0.09 0.01 0.00 -0.19 0.02 0.00 -0.09 0.03 0.00 -0.06 0.04 0.00 -0.02 0.04 0.00 0.06 0.05 -0.01 0.10 0.06 -0.01 0.15 0.02 0.00 -0.14 0.03 0.00 0.00 -0.15 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