Gaussian 09 GINC-KIMIK2022 CBGUSER 000066869 EM64L-G09RevD.01 30-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1240.inp" -scrdir="/scratch/" chk=000066869.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 000066869 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 10 16 4 5 17 11 26 27 6 7 8 9 12 18 13 19 14 20 15 21 12 13 14 15 22 23 24 25 28 29 30 1.3609 1.4268 1.4085 1.4103 1.0162 1.4103 1.0114 1.0113 1.3958 1.3958 1.3949 1.3949 1.3949 1.0872 1.395 1.0865 1.3949 1.0871 1.3948 1.0866 1.3949 1.3947 1.3948 1.3949 1.0846 1.0865 1.087 1.0871 1.0953 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 4 4 5 11 11 26 2 2 6 2 2 8 4 4 12 4 4 13 5 5 14 5 5 15 1 1 12 3 3 14 6 6 10 7 7 10 8 8 11 9 9 11 1 1 1 28 28 29 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 17 17 26 27 27 6 7 7 8 9 9 12 18 18 13 19 19 14 20 20 15 21 21 12 13 13 14 15 15 10 22 22 10 23 23 11 24 24 11 25 25 28 29 30 29 30 30 117.0855 132.6278 113.7184 113.6538 120.0354 120.0383 119.9259 120.0383 120.083 119.8787 120.0 120.0074 119.9926 120.0557 120.5809 119.3634 120.0568 121.5562 118.373 120.0073 120.6763 119.3164 120.0049 121.5905 118.3906 119.9972 120.0026 120.0003 120.0042 119.9959 119.9999 120.0041 116.1591 123.8368 120.0044 119.6759 120.319 119.997 119.3039 120.6991 119.9983 119.3207 120.6804 111.5527 111.5527 107.1731 112.2727 106.9661 106.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 16 16 10 10 10 5 5 17 17 4 4 17 17 26 26 27 27 2 2 7 7 2 2 6 6 2 2 9 9 2 2 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 1 1 13 13 1 1 12 12 3 3 15 15 3 3 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 16 16 16 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 13 28 29 30 6 7 6 7 8 9 8 9 14 15 14 15 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 10 22 10 22 10 23 10 23 11 24 11 24 11 25 11 25 6 22 6 22 7 23 7 23 8 24 8 24 9 25 9 25 0.0013 -179.9872 63.2316 -63.2203 -179.9962 -149.9498 30.0717 29.961 -150.0175 -150.0528 29.9217 30.0363 -149.9892 -0.1291 179.9131 -179.9203 0.1219 -179.9792 0.0807 -0.0007 -179.9408 179.9844 1.3658 0.0059 -178.6127 179.9716 0.0469 -0.0029 -179.9275 -179.9686 1.4156 0.0058 -178.61 -0.0006 -179.9804 179.9402 -0.0396 -0.0098 -179.7084 178.6524 -1.0462 -0.0021 -179.9691 179.9235 -0.0435 -0.0038 -179.7226 178.6559 -1.0629 -179.9918 -0.0136 -0.0033 179.9749 179.997 -0.3063 0.0085 179.7052 -179.9537 0.0129 0.0042 179.9707 179.9566 -0.3284 -0.0012 179.7137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6753 LenP2D= 22440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.37D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.01309 0.01347 0.01556 0.01557 0.01617 0.01955 0.01983 0.02064 0.02146 0.02151 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02166 0.02174 0.02185 0.02207 0.02665 0.09994 0.10671 0.15335 0.15422 0.15966 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16018 0.16050 0.16197 0.16461 0.21132 0.21995 0.22114 0.22807 0.23141 0.23251 0.24210 0.24319 0.24801 0.25071 0.28796 0.32848 0.34208 0.34215 0.34387 0.35127 0.35140 0.35151 0.35158 0.35214 0.35233 0.35533 0.35907 0.39840 0.42123 0.42182 0.42603 0.43413 0.43764 0.43975 0.44945 0.45525 0.45745 0.45759 0.45967 0.46231 0.46443 0.46478 0.46512 0.46773 0.47662 0.52905 0.54811 RFO step: Lambda=-6.50388008D-08. 1 2 3 0.00199467 0.00000271 0.00000000 0.00000091 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.66643 2.76115 2.66943 2.68598 1.92842 2.64794 1.91806 1.91808 2.68585 2.69604 2.68652 2.68661 2.66854 2.07408 2.65532 2.06639 2.66054 2.07391 2.66061 2.06781 2.67506 2.67687 2.69044 2.69099 2.06791 2.06858 2.07324 2.07361 2.09473 2.09483 2.07932 2.04215 2.24225 2.02042 2.02049 2.10933 2.10853 2.06532 2.07792 2.14438 2.06011 2.07823 2.14599 2.05785 2.12021 2.08319 2.07978 2.10530 2.09385 2.08358 2.11795 2.08297 2.08225 2.10989 2.09175 2.08117 2.18155 2.01770 2.08392 2.11289 2.11246 2.05783 2.08933 2.07715 2.11664 2.10731 2.10684 2.06893 2.10729 2.08607 2.08970 2.11522 2.08065 2.08718 1.94603 1.94626 1.83768 1.90794 1.91243 1.91221 0.00212 3.13959 1.06879 -1.06938 3.14136 -2.80095 0.38391 0.33271 -2.76561 -2.66610 0.52746 0.48342 -2.60621 0.00500 -3.14080 3.14109 -0.00471 -3.09683 0.04886 0.00358 -3.13391 3.10924 0.00019 0.01050 -3.09855 -3.08619 0.06114 0.00607 -3.12978 3.10527 -0.00655 0.01506 -3.09675 -0.01754 3.13615 3.11996 -0.00953 -0.01063 -3.13661 3.09862 -0.02736 -0.02394 3.13386 3.11192 -0.01347 -0.01871 3.14063 3.09328 -0.03056 -3.12853 0.00068 0.01733 -3.13664 -3.14118 -0.01487 -0.00347 3.12284 -3.12558 -0.00023 0.02008 -3.13775 -3.13656 -0.01278 0.00096 3.12474 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00021 0.00000 0.00008 -0.00008 -0.00011 0.00000 0.00000 0.00001 -0.00004 -0.00006 -0.00001 -0.00009 0.00000 -0.00006 0.00002 -0.00003 -0.00001 -0.00013 0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00006 -0.00003 0.00011 -0.00048 0.00022 0.00027 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00017 -0.00017 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00009 0.00007 -0.00001 -0.00002 0.00003 0.00003 -0.00019 0.00017 -0.00004 0.00008 -0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00018 -0.00019 0.00002 -0.00005 0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00006 0.00007 0.00022 -0.00035 0.00001 0.00001 -0.00018 -0.00012 -0.00009 0.00026 0.00008 -0.00103 -0.00110 -0.00007 -0.00015 0.00220 0.00242 0.00124 0.00146 0.00010 0.00009 -0.00023 -0.00024 -0.00004 0.00003 0.00003 0.00010 0.00004 -0.00018 -0.00004 -0.00025 0.00024 0.00037 0.00003 0.00015 -0.00018 -0.00039 0.00003 -0.00018 0.00000 0.00001 -0.00007 -0.00006 0.00000 0.00000 0.00022 0.00021 -0.00004 -0.00001 -0.00017 -0.00013 -0.00007 -0.00002 0.00013 0.00018 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00007 0.00002 0.00006 0.00001 0.00011 0.00009 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00010 -0.00006 0.00002 0.00005 0.00006 0.00002 -0.00008 0.00002 -0.00010 0.00009 0.00012 -0.00016 0.00004 -0.00006 -0.00003 0.00009 -0.00003 -0.00005 0.00008 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00011 0.00008 0.00002 -0.00006 0.00003 -0.00003 -0.00004 0.00007 -0.00006 0.00013 -0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00006 -0.00003 0.00003 0.00003 -0.00021 0.00015 0.00000 -0.00001 -0.00012 -0.00009 0.00018 -0.00005 0.00007 -0.00029 -0.00047 0.00022 0.00005 0.00102 0.00101 0.00050 0.00049 0.00003 0.00010 -0.00016 -0.00009 -0.00004 0.00000 0.00012 0.00016 0.00007 -0.00001 -0.00010 -0.00018 0.00008 0.00007 0.00008 0.00007 0.00001 -0.00015 0.00000 -0.00017 -0.00003 -0.00004 -0.00008 -0.00008 0.00000 -0.00001 0.00008 0.00007 -0.00006 -0.00001 -0.00004 0.00000 -0.00010 -0.00007 0.00006 0.00009 -0.00004 -0.00004 -0.00007 -0.00007 0.00006 0.00007 0.00009 0.00010 0.00002 -0.00003 -0.00005 -0.00009 0.00006 0.00003 0.00013 0.00010 -0.00003 -0.00012 0.00002 0.00009 -0.00006 -0.00013 0.00001 0.00001 -0.00006 0.00000 -0.00011 0.00002 -0.00006 0.00000 -0.00008 0.00001 0.00000 -0.00002 -0.00016 0.00004 0.00000 0.00000 -0.00003 0.00009 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00004 -0.00005 0.00001 -0.00055 0.00024 0.00032 0.00005 0.00005 -0.00010 0.00003 -0.00007 0.00005 0.00028 -0.00033 0.00004 -0.00003 -0.00004 0.00007 0.00000 -0.00014 0.00015 -0.00003 -0.00001 0.00004 0.00002 -0.00021 0.00021 -0.00001 -0.00002 0.00004 0.00006 -0.00007 0.00001 -0.00001 0.00014 -0.00013 -0.00004 0.00008 -0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00009 -0.00006 0.00009 0.00010 0.00001 -0.00020 0.00001 0.00001 -0.00030 -0.00021 0.00009 0.00021 0.00015 -0.00132 -0.00157 0.00015 -0.00010 0.00322 0.00343 0.00175 0.00196 0.00013 0.00019 -0.00039 -0.00033 -0.00009 0.00003 0.00015 0.00027 0.00011 -0.00019 -0.00014 -0.00044 0.00032 0.00043 0.00011 0.00022 -0.00017 -0.00055 0.00002 -0.00035 -0.00003 -0.00003 -0.00014 -0.00014 0.00000 -0.00001 0.00029 0.00028 -0.00009 -0.00002 -0.00021 -0.00013 -0.00017 -0.00009 0.00019 0.00027 -0.00002 -0.00002 -0.00011 -0.00011 0.00004 0.00006 0.00013 0.00014 0.00000 -0.00007 -0.00005 -0.00013 0.00013 0.00005 0.00018 0.00010 2.66640 2.76103 2.66945 2.68607 1.92836 2.64782 1.91807 1.91809 2.68579 2.69604 2.68641 2.68663 2.66848 2.07408 2.65524 2.06640 2.66054 2.07390 2.66045 2.06785 2.67507 2.67687 2.69041 2.69108 2.06789 2.06858 2.07324 2.07362 2.09477 2.09487 2.07927 2.04216 2.24170 2.02066 2.02081 2.10938 2.10857 2.06522 2.07795 2.14430 2.06016 2.07851 2.14566 2.05789 2.12018 2.08314 2.07985 2.10530 2.09371 2.08373 2.11793 2.08295 2.08229 2.10991 2.09153 2.08138 2.18154 2.01768 2.08396 2.11295 2.11240 2.05783 2.08932 2.07729 2.11651 2.10727 2.10692 2.06889 2.10729 2.08611 2.08967 2.11518 2.08074 2.08713 1.94612 1.94636 1.83769 1.90774 1.91243 1.91222 0.00182 3.13938 1.06887 -1.06917 3.14151 -2.80227 0.38234 0.33287 -2.76571 -2.66288 0.53088 0.48517 -2.60425 0.00513 -3.14061 3.14070 -0.00503 -3.09692 0.04889 0.00373 -3.13364 3.10935 0.00000 0.01036 -3.09899 -3.08587 0.06158 0.00618 -3.12956 3.10509 -0.00709 0.01509 -3.09710 -0.01757 3.13612 3.11981 -0.00968 -0.01062 -3.13662 3.09891 -0.02708 -0.02403 3.13384 3.11171 -0.01361 -0.01889 3.14054 3.09347 -0.03029 -3.12855 0.00066 0.01722 -3.13675 -3.14114 -0.01481 -0.00334 3.12298 -3.12558 -0.00030 0.02003 -3.13787 -3.13643 -0.01273 0.00115 3.12484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.007487 0.001995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.306186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 10 16 4 5 17 11 26 27 6 7 8 9 12 18 13 19 14 20 15 21 12 13 14 15 22 23 24 25 28 29 30 1.411 1.4611 1.4126 1.4214 1.0205 1.4012 1.015 1.015 1.4213 1.4267 1.4216 1.4217 1.4121 1.0976 1.4051 1.0935 1.4079 1.0975 1.4079 1.0942 1.4156 1.4165 1.4237 1.424 1.0943 1.0946 1.0971 1.0973 1.1085 1.1085 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 4 4 5 11 11 26 2 2 6 2 2 8 4 4 12 4 4 13 5 5 14 5 5 15 1 1 12 3 3 14 6 6 10 7 7 10 8 8 11 9 9 11 1 1 1 28 28 29 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 17 17 26 27 27 6 7 7 8 9 9 12 18 18 13 19 19 14 20 20 15 21 21 12 13 13 14 15 15 10 22 22 10 23 23 11 24 24 11 25 25 28 29 30 29 30 30 117.0068 128.4714 115.7616 115.7656 120.8555 120.8097 118.3341 119.056 122.8637 118.0357 119.0735 122.9561 117.9062 121.4792 119.3577 119.1627 120.625 119.9687 119.3804 121.3498 119.3451 119.3042 120.8877 119.8483 119.2423 124.9937 115.606 119.3999 121.0596 121.0352 117.9048 119.7096 119.0121 121.2745 120.7402 120.7129 118.541 120.739 119.5233 119.7312 121.1931 119.2124 119.5867 111.4992 111.5128 105.2914 109.317 109.574 109.5618 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 16 16 10 10 10 5 5 17 17 4 4 17 17 26 26 27 27 2 2 7 7 2 2 6 6 2 2 9 9 2 2 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 1 1 13 13 1 1 12 12 3 3 15 15 3 3 14 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 10 10 16 16 16 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 13 28 29 30 6 7 6 7 8 9 8 9 14 15 14 15 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 10 22 10 22 10 23 10 23 11 24 11 24 11 25 11 25 6 22 6 22 7 23 7 23 8 24 8 24 9 25 9 0.1215 179.8851 61.2369 -61.2709 179.9868 -160.4826 21.9966 19.0631 -158.4577 -152.7561 30.221 27.6982 -149.3247 0.2863 -179.9544 179.971 -0.2696 -177.4355 2.7995 0.2053 -179.5598 178.1462 0.0107 0.6015 -177.534 -176.8256 3.5033 0.3477 -179.3234 177.9187 -0.3752 0.863 -177.4309 -1.0051 179.6883 178.7603 -0.5462 -0.6088 -179.7143 177.5377 -1.5678 -1.3716 179.5568 178.2997 -0.772 -1.0722 179.9447 177.2319 -1.7512 -179.2516 0.0388 0.9931 -179.7164 -179.9765 -0.8519 -0.1988 178.9257 -179.0827 -0.013 1.1506 -179.7796 -179.7117 -0.7323 0.055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.560996 0.000000 10.230611 5.610386 0.000000 4.152454 1.408542 6.645419 0.000000 6.598498 1.410303 4.200083 2.581385 0.000000 3.658522 2.429086 7.875652 1.395774 3.753029 0.000000 3.658445 2.429689 6.690469 1.395840 3.122539 2.416129 0.000000 7.827548 2.429352 3.705016 3.751857 1.394857 4.853314 4.310563 0.000000 6.644221 2.429446 3.705018 3.120538 1.394861 4.309385 3.252978 2.415877 0.000000 1.360927 4.200069 9.002037 2.791527 5.258814 2.416129 2.415983 6.481038 5.391645 0.000000 8.956001 4.200104 1.410282 5.257102 2.789802 6.480300 5.392050 2.415902 2.415996 7.692890 0.000000 2.386674 3.704871 8.969613 2.417481 4.957482 1.394911 2.789764 6.124691 5.313464 1.394937 7.599884 0.000000 2.386550 3.705332 7.949361 2.417592 4.499165 2.789843 1.394956 5.704321 4.499428 1.394718 6.696245 2.415915 0.000000 8.922210 3.705123 2.429341 4.956157 2.416072 6.124491 5.314445 1.394880 2.789725 7.600458 1.394805 7.355468 6.696143 0.000000 7.904369 3.705119 2.429360 4.497106 2.416004 5.703035 4.499234 2.789653 1.394830 6.695623 1.394946 6.694973 5.704595 2.415994 0.000000 1.426761 6.339037 11.311027 4.967196 7.504729 4.103347 4.793256 8.717875 7.645982 2.378229 9.997985 2.708682 3.670719 9.890454 8.959842 0.000000 6.041542 1.016229 6.089851 2.041629 2.042472 2.589979 3.256745 2.589653 3.255924 4.701564 4.700983 3.958903 4.423977 3.958561 4.423196 6.651429 0.000000 4.531876 2.669073 8.121911 2.162017 3.998786 1.087221 3.405695 4.938327 4.714183 3.397064 6.726772 2.148284 3.877015 6.246341 6.070627 4.719705 2.443224 0.000000 4.520978 2.686621 5.951054 2.171679 2.895761 3.411238 1.086494 3.956383 2.851197 3.389210 4.733692 3.875777 2.137016 4.760738 3.891003 5.755799 3.608245 4.319563 0.000000 8.074735 2.670032 4.574693 3.998685 2.162088 4.939530 4.716158 1.087090 3.405572 6.728542 3.396411 6.247716 6.072747 2.147643 3.876688 8.875082 2.443900 4.885630 4.487535 0.000000 5.906134 2.685822 4.564623 2.893184 2.171213 3.954250 2.850112 3.410919 1.086570 4.732289 3.389470 4.758761 3.890180 3.875823 2.137157 6.907397 3.607011 4.484938 2.619866 4.319413 0.000000 2.693626 4.539073 9.895540 3.372709 5.840821 2.110938 3.872596 6.963937 6.241684 2.192497 8.518386 1.084582 3.422928 8.229245 7.627669 2.408710 4.622923 2.406321 4.958871 7.008320 5.680671 0.000000 2.634755 4.578286 8.233280 3.399902 5.178040 3.876369 2.151115 6.339564 5.007794 2.157738 7.078041 3.402718 1.086545 7.199577 6.059712 4.052139 5.362800 4.963550 2.449300 6.773660 4.374311 4.333767 0.000000 9.875723 4.574544 2.670421 5.871873 3.396408 7.000075 6.267324 2.147462 3.876699 8.547873 2.162232 8.263461 7.652766 1.087032 3.405770 10.827637 4.666375 7.046992 5.701111 2.459193 4.962835 9.110907 8.149554 0.000000 8.184773 4.574828 2.670116 5.171352 3.396545 6.333092 5.002157 3.876709 2.147668 7.071128 2.162234 7.192480 6.053640 3.405702 1.087118 9.270959 5.359444 6.766975 4.370135 4.963769 2.443907 8.123350 6.283061 4.311812 0.000000 11.017932 6.178999 1.011370 7.307860 4.787112 8.529942 7.418609 4.022618 4.517941 9.762810 2.107038 9.680016 8.716689 2.635041 3.342770 12.086448 6.541433 8.713212 6.674983 4.718204 5.451314 10.593325 9.020025 2.444237 3.677300 0.000000 10.439341 6.178900 1.011269 7.089305 4.786985 8.315384 7.016828 4.517810 4.022503 9.270130 2.106985 9.326038 8.189456 3.342638 2.634972 11.548421 6.753643 8.622651 6.253014 5.459834 4.705199 10.261732 8.390765 3.677497 2.443818 1.751002 0.000000 2.093675 6.326490 11.241147 5.014875 7.470230 4.032189 5.013643 8.729435 7.541447 2.718565 9.936710 2.717917 4.032876 9.882829 8.850919 1.095295 6.620424 4.514414 6.015188 8.933519 6.745475 2.227779 4.531187 10.846917 9.119468 12.042595 11.446020 0.000000 2.093672 6.326368 11.570454 5.014864 7.595603 4.032094 5.013673 8.708348 7.930157 2.718483 10.215831 2.717742 4.032939 9.958444 9.285517 1.095290 6.491285 4.514682 6.008474 8.730452 7.307194 2.227721 4.529350 10.833433 9.709442 12.284308 11.896065 1.818987 0.000000 2.038819 7.368851 12.202758 5.979226 8.494731 5.182925 5.664798 9.719607 8.565886 3.273017 10.918172 3.788577 4.424917 10.862513 9.843553 1.094849 7.716389 5.814443 6.557226 9.898497 7.785358 3.486191 4.583591 11.809123 10.090952 12.998410 12.396159 1.760177 1.760207 0.000000 2.0186217 0.1950777 0.1842899 -9.93069 -9.92854 -9.92394 -9.89097 -9.89036 -9.88961 -9.88946 -9.88806 -9.88771 -9.88618 -9.88545 -0.98054 -0.85396 -0.82594 -0.77285 -0.74787 -0.68620 -0.67516 -0.66997 -0.65131 -0.61664 -0.56353 -0.55162 -0.54473 -0.51860 -0.48578 -0.47692 -0.46948 -0.45104 -0.44757 -0.41848 -0.41704 -0.39552 -0.38612 -0.38175 -0.37604 -0.36700 -0.35686 -0.34394 -0.34094 -0.33335 -0.32867 -0.31086 -0.30123 -0.29543 -0.26913 -0.26579 -0.22234 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13220 0.85949 0.93790 0.87979 0.98801 1.21707 1.27220 0.14004 0.38649 0.42759 1.15899 0.83126 0.80583 0.75545 0.94820 0.97057 1.23295 0.11280 0.18977 0.52426 1.15902 0.83144 0.80785 0.75568 0.95501 1.02267 1.17972 0.21506 0.28285 0.50294 1.17433 0.81410 0.76442 0.28756 0.84302 0.91109 0.84990 -0.07204 -0.09411 0.04461 1.17430 0.81414 0.76212 0.27958 0.84015 0.91220 0.85780 -0.08621 -0.09380 0.05857 1.17429 0.81404 0.74444 0.55096 0.92011 0.90766 0.82328 0.11667 0.22031 0.21961 1.17430 0.81408 0.75035 0.51743 0.93404 0.89780 0.81667 0.12616 0.13075 0.22122 1.17430 0.81408 0.74737 0.53157 0.91942 0.91049 0.81873 0.08920 0.21977 0.22599 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7.3536 2.4967 27.5650 -0.4948 -18.0399 -4.9481 -2.8044 -2.9822 20.1024 -4888.3285 -578.9105 -260.8323 -264.8973 208.3791 -24.4364 5.6512 -16.1778 -2.4837 -1151.2549 -1196.5202 -138.5031 76.3880 -22.4914 7.9897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675621 0.000000 10.361550 5.696583 0.000000 4.263525 1.412602 6.701614 0.000000 6.665902 1.421360 4.276614 2.552240 0.000000 3.772166 2.442470 8.004712 1.421290 3.783008 0.000000 3.699162 2.493608 6.731477 1.426682 3.103671 2.441647 0.000000 7.935104 2.450540 3.745040 3.762506 1.421643 4.885727 4.369734 0.000000 6.728488 2.498003 3.748791 3.132571 1.421692 4.425145 3.193055 2.436014 0.000000 1.411015 4.267540 9.130910 2.856015 5.297135 2.445282 2.452708 6.557201 5.465826 0.000000 9.096312 4.295445 1.401232 5.320548 2.875391 6.613944 5.441566 2.461344 2.467158 7.825704 0.000000 2.507152 3.746852 9.123860 2.471901 5.004421 1.412131 2.829798 6.180377 5.442382 1.415582 7.756059 0.000000 2.392736 3.768311 8.016195 2.460133 4.499133 2.810914 1.405133 5.770706 4.480170 1.416538 6.769968 2.445239 0.000000 9.045971 3.750262 2.459461 4.986450 2.466957 6.189021 5.380663 1.407896 2.820033 7.702324 1.423720 7.445370 6.777012 0.000000 7.998812 3.778262 2.459420 4.523851 2.461423 5.829718 4.465113 2.810303 1.407933 6.788545 1.424011 6.840649 5.705474 2.439762 0.000000 1.461139 6.533776 11.555002 5.157529 7.671944 4.301013 4.900401 8.910796 7.854848 2.449143 10.249480 2.889830 3.724352 10.105039 9.180353 0.000000 6.176675 1.020478 6.177332 2.071202 2.079097 2.591129 3.353819 2.626466 3.333823 4.775246 4.799667 3.987566 4.511712 4.006862 4.502945 6.860820 0.000000 4.669295 2.660546 8.269016 2.180423 4.041591 1.097554 3.438988 4.955768 4.869155 3.435285 6.876832 2.170077 3.908399 6.301568 6.234955 4.953669 2.392163 0.000000 4.555155 2.749872 5.932942 2.188540 2.843603 3.438062 1.093484 4.013038 2.676375 3.437151 4.723077 3.922603 2.162805 4.812038 3.751831 5.853966 3.716462 4.351149 0.000000 8.180341 2.666342 4.624334 4.003861 2.180533 4.929223 4.803021 1.097467 3.433248 6.792540 3.449364 6.262690 6.156443 2.167744 3.907634 9.049096 2.454357 4.834642 4.600924 0.000000 5.974240 2.750330 4.621471 2.896763 2.183369 4.090110 2.721553 3.433236 1.094240 4.794618 3.449829 4.906696 3.819363 3.913504 2.164447 7.114456 3.679595 4.675189 2.336030 4.346073 0.000000 2.801572 4.607199 10.099932 3.451720 5.928975 2.165756 3.923866 7.047811 6.428254 2.193104 8.722461 1.094292 3.447252 8.351258 7.832909 2.592590 4.671224 2.477702 5.016649 7.037144 5.895723 0.000000 2.568288 4.666343 8.302652 3.456161 5.194020 3.905405 2.178027 6.436652 4.971779 2.164844 7.154768 3.428924 1.094646 7.308367 6.042212 4.025029 5.479558 5.002866 2.500839 6.901768 4.264681 4.344488 0.000000 10.012702 4.618999 2.702122 5.911140 3.453923 7.054923 6.363879 2.169823 3.917075 8.659655 2.186299 8.345832 7.760810 1.097112 3.439238 11.045313 4.709432 7.077862 5.801414 2.485714 5.010482 9.216739 8.297045 0.000000 8.275860 4.661101 2.699528 5.207943 3.448104 6.487845 4.946613 3.907537 2.166647 7.171319 2.185156 7.367533 6.036146 3.438367 1.097307 9.500374 5.451336 6.972348 4.185193 5.004898 2.478186 8.367617 6.226392 4.353514 0.000000 11.163963 6.272016 1.014992 7.376321 4.876768 8.656367 7.491285 4.078341 4.572287 9.903493 2.110100 9.831951 8.810992 2.679073 3.380610 12.337628 6.635776 8.847276 6.706961 4.784767 5.516224 10.788827 9.127452 2.490735 3.711216 0.000000 10.576637 6.283159 1.015006 7.159238 4.873952 8.475401 7.047551 4.566477 4.078448 9.412935 2.109648 9.512016 8.250137 3.380274 2.678041 11.809172 6.858421 8.812590 6.203832 5.517109 4.777657 10.506496 8.439285 3.713718 2.486768 1.743088 0.000000 2.133267 6.527291 11.572519 5.204795 7.678796 4.220174 5.130303 8.950756 7.827996 2.772545 10.264121 2.874670 4.092565 10.143579 9.163948 1.108484 6.807090 4.736378 6.131163 9.112544 7.044657 2.385251 4.525557 11.101346 9.462654 12.371450 11.811820 0.000000 2.133474 6.520438 11.794937 5.209393 7.757765 4.226739 5.129629 8.893631 8.131843 2.773019 10.452269 2.873762 4.091840 10.159212 9.492541 1.108536 6.713949 4.749431 6.117966 8.898164 7.508773 2.381958 4.518380 11.035260 9.923996 12.516012 12.135475 1.808465 0.000000 2.047844 7.537809 12.384947 6.141739 8.620537 5.370022 5.728960 9.876582 8.716906 3.331294 11.112224 3.964574 4.440539 11.033414 10.000507 1.100331 7.912298 6.051356 6.602928 10.048248 7.929959 3.686040 4.502299 11.987637 10.248471 13.191219 12.588312 1.804639 1.804545 0.000000 1.9786632 0.1898573 0.1774873 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6728 LenP2D= 22255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.88D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -687.318921717719 -687.419626586246 -0.100704868528 -687.570001696495 -0.150375110249 -687.567981721365 0.002019975130 -687.576489458143 -0.008507736778 -687.577361149947 -0.000871691804 -687.577383808328 -0.000022658381 -687.577390375918 -0.000006567590 -687.577356226128 0.000034149790 -687.577356486723 -0.000000260595 -687.577356502411 -0.000000015688 -687.577356698040 -0.000000195629 -687.577356704454 -0.000000006414 -687.577356704590 -0.000000000136 -687.577356704619 -0.000000000029 -687.577356704593 0.000000000027 -687.577356705 16 6.850497971545e+02 -3.576492337891e+03 1.216511919696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61673540e-01 4.65777703e-01 -3.29245290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019051823 -0.031578793 0.013237068 -0.001614485 0.026134100 0.000061952 -0.006545377 0.003159122 0.000306751 0.029777179 0.000120114 -0.003144653 -0.029147123 -0.002318889 0.002261586 -0.003377611 0.006856430 -0.002949514 -0.005437895 -0.016158935 0.006824333 0.008210430 0.008144313 0.004916314 0.003607441 -0.015688013 -0.006998400 0.002748472 0.013481361 -0.007477418 0.033837131 -0.015342988 -0.000075213 0.007339396 0.018305341 -0.005597149 0.004007326 -0.011389543 0.006162533 0.000282025 0.014437969 0.004727654 -0.010900609 -0.007976665 -0.005531799 -0.017962435 -0.004205654 -0.001339293 -0.000113034 0.005700828 -0.000689237 0.002603273 0.004802236 -0.003422851 0.005723980 -0.000194968 0.001089975 -0.002494564 0.005115531 0.003406793 -0.006200978 0.000054625 -0.001101117 -0.006568065 -0.000473485 -0.000892302 -0.003403079 -0.004539234 0.002165544 0.005707481 0.002261047 0.002107995 0.002019991 -0.005562536 -0.002670851 0.003638605 -0.000492181 0.000414389 0.002653805 -0.002457912 -0.000608717 0.002159761 0.005734061 -0.007519213 0.000817448 0.009745157 -0.000279330 -0.002316666 -0.005672442 0.002614168 0.033837131 0.009738487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.592048322140 -687.592086373295 -0.000038051154 -687.592085601187 0.000000772108 -687.592086613330 -0.000001012143 -687.592086630788 -0.000000017458 -687.592086642373 -0.000000011584 -687.592086642773 -0.000000000401 -687.592086642799 -0.000000000025 -687.592086642817 -0.000000000018 -687.592086643 9 6.840904530196e+02 -3.547262113408e+03 1.202483686996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778831 -14.009993 -13.998822 -9.946632 -9.942124 -9.939314 -9.936272 -9.930702 -9.898595 -9.896654 -9.895720 -9.894109 -9.893221 -9.893202 -9.892829 -9.892798 -0.953277 -0.853727 -0.829608 -0.763389 -0.741924 -0.678219 -0.670228 -0.664301 -0.645590 -0.613005 -0.560662 -0.549998 -0.540406 -0.517710 -0.479619 -0.473341 -0.466384 -0.456555 -0.448735 -0.411337 -0.402141 -0.392924 -0.383465 -0.378354 -0.370139 -0.364994 -0.361769 -0.347091 -0.339089 -0.333222 -0.328510 -0.304700 -0.300674 -0.291964 -0.269418 -0.266311 -0.223363 -0.217188 -0.215029 -0.176078 -0.136036 -0.030672 -0.026880 -0.017723 0.014192 0.053233 0.061584 0.073786 0.098027 0.100551 0.103161 0.111538 0.114275 0.123964 0.149878 0.153662 0.158898 0.162724 0.169445 0.170586 0.174774 0.176155 0.182430 0.191312 0.203508 0.215327 0.226962 0.239046 0.239943 0.252870 0.265144 0.284024 0.285738 0.296504 0.299109 0.303970 0.308428 0.311658 0.323075 0.339888 0.341116 0.345257 0.353976 0.361081 0.370156 0.376142 0.377737 0.387606 0.388956 0.392522 0.404635 0.410462 0.416989 0.422840 0.425280 0.435976 0.439267 0.443815 0.446502 0.450608 0.461219 0.470702 0.489936 0.494416 0.501035 0.513928 0.525062 0.538652 0.578324 0.602324 0.620267 0.630310 0.635821 0.637244 0.656146 0.662255 0.671592 0.672168 0.691864 0.727642 0.755058 0.792572 0.795541 0.813612 0.852039 0.874274 0.894353 0.909061 0.926680 0.931805 0.946801 0.952833 0.975477 0.983001 0.988653 1.016703 1.033336 1.046617 1.050142 1.051585 1.055804 1.088462 1.122960 1.155519 1.163836 1.193846 1.208372 1.237208 1.305343 1.327418 1.378067 1.409332 1.471479 1.488062 1.548245 1.800002 22.278857 22.328610 22.521328 22.545470 22.550594 22.585109 22.588070 22.637246 22.640631 22.701075 22.725959 22.786112 22.787565 31.499579 31.565963 41.571330 29.116685 22.045767 22.047366 15.957190 15.958426 15.957994 15.957261 15.957344 15.955099 15.954842 15.955059 15.955413 15.955061 15.954753 15.955056 15.955044 2.535738 1.841169 1.848709 1.564228 1.618872 1.679349 1.587856 1.642764 1.695461 1.733171 1.379833 1.589455 1.541518 1.546981 1.230609 1.169449 1.461366 1.579824 1.648874 1.398675 1.144664 1.273691 1.276182 1.440128 1.261160 1.196517 1.272629 1.593271 1.145428 1.570223 1.042325 1.451701 1.385109 1.383904 2.050295 1.397992 1.585715 1.180018 1.171582 1.603537 1.686892 1.350559 1.371944 1.594020 1.751620 1.833421 1.310845 1.307987 1.230949 1.288646 1.213705 1.234796 1.684839 1.772858 1.229938 1.245820 1.499066 1.356680 1.402713 1.768048 1.356285 1.310862 1.530552 1.720234 1.697868 1.139026 1.276405 1.126045 1.205195 1.565548 1.476991 1.703635 1.382002 1.333413 1.406510 1.478328 2.003431 1.327759 1.372223 1.652543 1.424169 1.415767 1.639930 1.784076 1.711545 1.810198 1.603199 1.594973 1.519032 1.845760 1.905276 2.005819 1.830424 1.600560 1.753009 1.863618 2.034177 1.960762 2.238068 2.348561 2.113198 1.769870 1.901844 2.014591 2.190026 2.003138 1.833921 1.837261 2.108393 2.424331 2.625074 2.538089 2.310902 2.949113 3.072827 2.016428 2.058877 2.147269 2.333600 2.514345 2.324850 2.446105 2.755421 2.783629 2.951695 2.870827 2.606118 3.090486 2.890822 2.691891 2.882712 2.955091 2.883823 2.857379 3.004162 2.882390 2.805157 2.729377 2.638204 2.938838 2.977476 2.683903 2.712011 2.628601 2.740107 2.539453 2.608798 2.647117 2.744215 2.674780 2.723128 3.475030 3.035533 2.984802 3.998660 5.379419 57.410352 57.409624 57.390671 57.409717 57.408863 57.407285 57.408652 57.391080 57.391189 57.396655 57.398253 57.381440 57.382145 80.071173 80.069549 105.841377 6.840904530196D+02 PT1594.400S 2017-05-30T14:24:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.240776 -0.530095 -0.712239 0.477117 0.481155 -0.491358 -0.382792 -0.450927 -0.393548 0.340869 0.529932 -0.358439 -0.357509 -0.415456 -0.430629 -0.563954 0.279870 0.233894 0.267425 0.233541 0.261821 0.247614 0.249400 0.221763 0.222828 0.296147 0.297711 0.219820 0.219574 0.247241 0.00000 -9.93931 -9.93627 -9.93070 -9.89860 -9.89665 -9.89572 -9.89411 -9.89322 -9.89320 -9.89283 -9.89280 -0.95328 -0.85373 -0.82961 -0.76339 -0.74192 -0.67822 -0.67023 -0.66430 -0.64559 -0.61301 -0.56066 -0.55000 -0.54041 -0.51771 -0.47962 -0.47334 -0.46638 -0.45655 -0.44873 -0.41134 -0.40214 -0.39292 -0.38347 -0.37835 -0.37014 -0.36499 -0.36177 -0.34709 -0.33909 -0.33322 -0.32851 -0.30470 -0.30067 -0.29196 -0.26942 -0.26631 -0.22336 -0.21719 -0.21503 -0.17608 -0.13604 -0.03067 -0.02688 -0.01772 0.01419 0.05323 0.06158 0.07379 0.09803 0.10055 0.10316 0.11154 0.11427 0.12396 0.14988 0.15366 0.15890 0.16272 0.16945 0.17059 0.17477 0.17616 0.18243 0.19131 0.20351 0.21533 0.22696 0.23905 0.23994 0.25287 0.26514 0.28402 0.28574 0.29650 0.29911 0.30397 0.30843 0.31166 0.32308 0.33989 0.34112 0.34526 0.35398 0.36108 0.37016 0.37614 0.37774 0.38761 0.38896 0.39252 0.40463 0.41046 0.41699 0.42284 0.42528 0.43598 0.43927 0.44381 0.44650 0.45061 0.46122 0.47070 0.48994 0.49442 0.50103 0.51393 0.52506 0.53865 0.57832 0.60232 0.62027 0.63031 0.63582 0.63724 0.65615 0.66226 0.67159 0.67217 0.69186 0.72764 0.75506 0.79257 0.79554 0.81361 0.85204 0.87427 0.89435 0.90906 0.92668 0.93181 0.94680 0.95283 0.97548 0.98300 0.98865 1.01670 1.03334 1.04662 1.05014 1.05158 1.05580 1.08846 1.12296 1.15552 1.16384 1.19385 1.20837 1.23721 1.30534 1.32742 1.37807 1.40933 1.47148 1.48806 1.54825 1.80000 22.27886 22.32861 22.52133 22.54547 22.55059 22.58511 22.58807 22.63725 22.64063 22.70108 22.72596 22.78611 22.78756 31.49958 31.56596 41.57133 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77883 -14.00999 -13.99882 -9.94663 -9.94212 -9.93931 -9.93627 -9.93070 -9.89860 -9.89665 -9.89572 -9.89411 -9.89322 -9.89320 -9.89283 -9.89280 -0.95328 -0.85373 -0.82961 -0.76339 -0.74192 -0.67822 -0.67023 -0.66430 -0.64559 -0.61301 -0.56066 -0.55000 -0.54041 -0.51771 -0.47962 -0.47334 -0.46638 -0.45655 -0.44873 -0.41134 -0.40214 -0.39292 -0.38347 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0.65158 -0.73742 -0.24177 0.70265 0.77199 1.18626 -0.19726 -0.00876 0.02417 0.07430 0.05252 -0.01792 -0.31658 -0.03029 0.01962 -0.11580 0.04588 0.02804 0.00682 -0.00897 -0.01271 0.00173 -0.02682 -0.03394 -0.00741 -0.04894 -0.00123 0.00158 -0.00796 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85937 0.94477 0.90247 0.95716 1.18079 1.29045 0.15570 0.38824 0.45945 1.15902 0.83126 0.80700 0.76443 0.94553 0.96907 1.22384 0.12267 0.18470 0.51516 1.15901 0.83144 0.80827 0.75465 0.95793 1.00967 1.18974 0.21146 0.26628 0.51510 1.17437 0.81415 0.76255 0.31620 0.83876 0.90821 0.82939 -0.08175 -0.12988 0.10472 1.17434 0.81420 0.75827 0.31640 0.83280 0.90347 0.84779 -0.07908 -0.12253 0.09025 1.17433 0.81410 0.74285 0.56472 0.90523 0.90573 0.81701 0.09834 0.19827 0.24147 1.17433 0.81412 0.74884 0.52912 0.93193 0.89351 0.80388 0.12740 0.11248 0.23471 1.17436 0.81411 0.74715 0.54922 0.90864 0.90597 0.80739 0.08810 0.21206 0.23333 1.17435 0.81411 0.75003 0.53115 0.92779 0.89536 0.80193 0.12923 0.11799 0.23149 1.17444 0.81408 0.77177 0.31408 0.78636 0.89949 0.85151 -0.06669 -0.02419 0.16632 1.17442 0.81416 0.76611 0.31044 0.83835 0.90103 0.82243 -0.07995 -0.16260 0.11432 1.17432 0.81415 0.74684 0.51687 0.92735 0.88936 0.81755 0.08889 0.09209 0.26055 1.17435 0.81410 0.74926 0.55139 0.90567 0.91477 0.80382 0.02853 0.18046 0.23274 1.17432 0.81417 0.74470 0.53087 0.91933 0.88388 0.82761 0.17177 0.09062 0.24284 1.17432 0.81415 0.74391 0.54230 0.90033 0.90293 0.82738 0.09491 0.17852 0.24047 1.17435 0.81432 0.74763 0.68407 0.78915 0.90841 0.93754 0.12406 0.18006 0.17848 0.49956 0.21317 0.51585 0.26458 0.51519 0.21911 0.51587 0.25987 0.51563 0.22280 0.51626 0.24794 0.51223 0.24263 0.51563 0.27076 0.51558 0.27007 0.49649 0.20356 0.49635 0.20229 0.51192 0.27170 0.51196 0.27207 0.51345 0.24537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.270740 -0.522680 -0.703551 0.463274 0.464094 -0.462057 -0.370337 -0.440331 -0.373443 0.312833 0.501296 -0.327973 -0.355078 -0.400109 -0.419232 -0.538071 0.287269 0.219577 0.265696 0.224265 0.261565 0.235802 0.245137 0.213601 0.214351 0.299954 0.301359 0.216383 0.215975 0.241173 0.00000 6.63234673e-01 4.91860372e-01 -2.55065156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6858 1.2502 -0.6483 2.1966 -60.8156 -83.9901 -99.9580 -10.8817 6.1643 1.4183 20.7723 -2.4022 -18.3701 -10.8817 6.1643 1.4183 65.6081 7.0381 7.3112 29.8025 -6.2217 -6.2270 -5.4251 -1.5322 -1.7838 18.4085 -4855.2527 -618.1082 -223.4940 -287.1032 174.3366 -24.9592 4.9466 -44.4889 2.2412 -1175.5788 -1249.7165 -148.2138 63.2637 -27.8734 12.1216 0 -687.5920866 7.584E-9 2.142E-5 15.4436997,-1.7859708,-13.6577288,-8.0902597,4.5829965,1.0544703 C01 [X(C13H14N2O1)] 0.6632347 0.4918604 -0.2550652 @ -0.000009636 -0.000036972 0.000004209 0.000008006 0.000054273 -0.000044526 -0.000056087 0.000018699 -0.000009045 -0.000046071 -0.000001975 0.000007403 0.000028467 0.000014369 0.000054094 0.000012423 -0.000018627 0.000013174 -0.000038605 -0.000025736 0.000016803 -0.000016378 -0.000030367 -0.000004504 0.000051091 -0.000021973 -0.000029553 0.000036342 0.000046468 -0.000012354 0.000049935 0.000017699 0.000017101 -0.000003385 0.000006516 -0.000004155 0.000042832 -0.000005713 0.000000692 -0.000008697 -0.000012285 -0.000001700 -0.000064931 0.000013295 -0.000004465 -0.000021977 0.000001203 -0.000003216 -0.000002388 -0.000016534 0.000008065 0.000010069 -0.000004394 -0.000001546 0.000016696 0.000006915 -0.000016782 -0.000001198 -0.000008040 0.000010797 -0.000016785 0.000006816 0.000009062 0.000003737 -0.000011689 0.000008610 -0.000014154 0.000002705 -0.000010165 -0.000000561 -0.000004911 0.000003888 0.000007667 0.000001700 -0.000001822 0.000009070 -0.000009958 0.000000370 0.000009917 -0.000001390 0.000002092 0.000000351 0.000008843 -0.000000354 -0.000000058 0.000002859 -0.000007096 0.000014306 0.000008203 -0.000005076 200.1518999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000066869 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13828.inp" -scrdir="/scratch/" chk=000066869-Freq.chk nprocshared=4 mem=3GB #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 000066869 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000022 0.012048 0.004268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.0958721775 188 440 188 57 57 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675620 0.000000 10.361550 5.696584 0.000000 4.263524 1.412602 6.701615 0.000000 6.665902 1.421360 4.276614 2.552241 0.000000 3.772166 2.442470 8.004712 1.421289 3.783009 0.000000 3.699161 2.493608 6.731477 1.426683 3.103671 2.441647 0.000000 7.935104 2.450539 3.745040 3.762506 1.421643 4.885727 4.369735 0.000000 6.728488 2.498002 3.748791 3.132572 1.421693 4.425145 3.193055 2.436015 0.000000 1.411014 4.267540 9.130911 2.856016 5.297135 2.445282 2.452708 6.557201 5.465826 0.000000 9.096312 4.295445 1.401232 5.320549 2.875391 6.613944 5.441566 2.461344 2.467159 7.825705 0.000000 2.507151 3.746852 9.123860 2.471900 5.004421 1.412131 2.829798 6.180377 5.442382 1.415583 7.756059 0.000000 2.392736 3.768312 8.016195 2.460134 4.499134 2.810915 1.405133 5.770706 4.480170 1.416538 6.769968 2.445239 0.000000 9.045970 3.750262 2.459461 4.986451 2.466957 6.189021 5.380664 1.407896 2.820033 7.702324 1.423720 7.445370 6.777013 0.000000 7.998812 3.778261 2.459420 4.523851 2.461423 5.829718 4.465113 2.810303 1.407933 6.788546 1.424012 6.840649 5.705474 2.439762 0.000000 1.461139 6.533776 11.555002 5.157528 7.671944 4.301013 4.900400 8.910795 7.854848 2.449143 10.249480 2.889830 3.724352 10.105039 9.180352 0.000000 6.176675 1.020478 6.177332 2.071202 2.079097 2.591129 3.353819 2.626465 3.333823 4.775246 4.799667 3.987566 4.511712 4.006861 4.502945 6.860820 0.000000 4.669294 2.660547 8.269016 2.180423 4.041592 1.097554 3.438989 4.955768 4.869155 3.435286 6.876832 2.170077 3.908400 6.301569 6.234955 4.953668 2.392164 0.000000 4.555155 2.749872 5.932943 2.188540 2.843604 3.438062 1.093484 4.013038 2.676375 3.437151 4.723077 3.922603 2.162805 4.812038 3.751831 5.853966 3.716462 4.351149 0.000000 8.180341 2.666342 4.624334 4.003862 2.180533 4.929223 4.803022 1.097467 3.433248 6.792541 3.449364 6.262690 6.156443 2.167743 3.907634 9.049096 2.454357 4.834642 4.600925 0.000000 5.974240 2.750330 4.621471 2.896764 2.183370 4.090110 2.721553 3.433237 1.094240 4.794619 3.449830 4.906696 3.819363 3.913505 2.164447 7.114455 3.679595 4.675189 2.336029 4.346074 0.000000 2.801572 4.607198 10.099932 3.451720 5.928975 2.165756 3.923866 7.047810 6.428253 2.193104 8.722461 1.094292 3.447253 8.351258 7.832909 2.592590 4.671224 2.477702 5.016649 7.037144 5.895722 0.000000 2.568288 4.666343 8.302652 3.456162 5.194021 3.905406 2.178026 6.436652 4.971779 2.164844 7.154768 3.428924 1.094646 7.308367 6.042212 4.025029 5.479558 5.002867 2.500839 6.901769 4.264681 4.344489 0.000000 10.012702 4.618999 2.702121 5.911140 3.453923 7.054923 6.363879 2.169823 3.917075 8.659655 2.186299 8.345831 7.760810 1.097112 3.439238 11.045312 4.709432 7.077862 5.801414 2.485713 5.010482 9.216739 8.297045 0.000000 8.275859 4.661101 2.699528 5.207943 3.448104 6.487845 4.946614 3.907538 2.166648 7.171320 2.185156 7.367532 6.036146 3.438367 1.097307 9.500374 5.451336 6.972348 4.185193 5.004898 2.478186 8.367617 6.226393 4.353514 0.000000 11.163963 6.272016 1.014992 7.376322 4.876767 8.656366 7.491285 4.078341 4.572288 9.903494 2.110099 9.831951 8.810992 2.679073 3.380610 12.337627 6.635776 8.847276 6.706961 4.784767 5.516224 10.788827 9.127452 2.490735 3.711216 0.000000 10.576638 6.283159 1.015006 7.159239 4.873952 8.475401 7.047552 4.566478 4.078449 9.412936 2.109649 9.512016 8.250137 3.380274 2.678041 11.809172 6.858421 8.812590 6.203832 5.517110 4.777658 10.506496 8.439286 3.713718 2.486768 1.743088 0.000000 2.133267 6.527291 11.572519 5.204795 7.678797 4.220175 5.130303 8.950756 7.827996 2.772545 10.264121 2.874671 4.092566 10.143579 9.163948 1.108484 6.807090 4.736378 6.131163 9.112545 7.044657 2.385252 4.525557 11.101346 9.462654 12.371450 11.811821 0.000000 2.133474 6.520438 11.794937 5.209393 7.757765 4.226739 5.129629 8.893630 8.131843 2.773019 10.452269 2.873763 4.091840 10.159212 9.492541 1.108536 6.713950 4.749431 6.117966 8.898165 7.508773 2.381958 4.518380 11.035260 9.923996 12.516012 12.135475 1.808466 0.000000 2.047845 7.537810 12.384947 6.141740 8.620538 5.370022 5.728960 9.876582 8.716906 3.331294 11.112224 3.964575 4.440540 11.033415 10.000507 1.100332 7.912299 6.051356 6.602928 10.048249 7.929959 3.686041 4.502299 11.987638 10.248471 13.191220 12.588313 1.804640 1.804546 0.000000 C13H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,11,5,4,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30ONNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s5;s5;s1;s3;s6s10;s7s10;s8s11;s9s11;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9786629 0.1898573 0.1774873 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= 7750 NPrTT= 39718 LenC2= 6728 LenP2D= 22255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.88D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -687.351084147541 -687.441018836399 -0.089934688858 -687.580525716071 -0.139506879672 -687.578526001809 0.001999714262 -687.590435752720 -0.011909750911 -687.592041160214 -0.001605407494 -687.592078441138 -0.000037280924 -687.592087421308 -0.000008980170 -687.592080939495 0.000006481813 -687.592080981934 -0.000000042439 -687.592081170661 -0.000000188728 -687.592081275178 -0.000000104517 -687.592081285231 -0.000000010053 -687.592081285440 -0.000000000209 -687.592081285490 -0.000000000050 -687.592081285501 -0.000000000011 -687.592081286 16 6.840904933953e+02 -3.547262143904e+03 1.202483697045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208755. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 7.57D+02 2.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.40D+02 3.68D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 6.71D-01 7.73D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 4.03D-04 2.06D-03. 63 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 3.36D-08 1.70D-05. 8 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 2.69D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 9.40D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.159 5.690 146.103 9.056 -1.585 83.023 518.717 8.509 319.261 23.210 -1.081 140.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.800S 2017-05-30T14:30:28.000+02:00 -18.77883 -14.00999 -13.99882 -9.94663 -9.94212 -9.93931 -9.93627 -9.93070 -9.89859 -9.89665 -9.89572 -9.89411 -9.89322 -9.89320 -9.89283 -9.89280 -0.95328 -0.85373 -0.82961 -0.76339 -0.74192 -0.67822 -0.67023 -0.66430 -0.64559 -0.61301 -0.56066 -0.55000 -0.54041 -0.51771 -0.47962 -0.47334 -0.46638 -0.45655 -0.44873 -0.41134 -0.40214 -0.39292 -0.38347 -0.37835 -0.37014 -0.36499 -0.36177 -0.34709 -0.33909 -0.33322 -0.32851 -0.30470 -0.30067 -0.29196 -0.26942 -0.26631 -0.22336 -0.21719 -0.21503 -0.17608 -0.13604 -0.03067 -0.02688 -0.01772 0.01419 0.05323 0.06158 0.07379 0.09803 0.10055 0.10316 0.11154 0.11428 0.12396 0.14988 0.15366 0.15890 0.16272 0.16945 0.17059 0.17478 0.17616 0.18243 0.19131 0.20351 0.21532 0.22696 0.23905 0.23994 0.25287 0.26514 0.28402 0.28574 0.29651 0.29911 0.30397 0.30843 0.31166 0.32308 0.33988 0.34112 0.34525 0.35398 0.36108 0.37016 0.37614 0.37774 0.38761 0.38896 0.39252 0.40464 0.41047 0.41701 0.42284 0.42528 0.43599 0.43927 0.44382 0.44650 0.45061 0.46122 0.47071 0.48994 0.49442 0.50104 0.51393 0.52506 0.53865 0.57833 0.60233 0.62027 0.63031 0.63582 0.63724 0.65615 0.66225 0.67158 0.67217 0.69187 0.72764 0.75506 0.79257 0.79554 0.81361 0.85204 0.87428 0.89436 0.90906 0.92668 0.93181 0.94680 0.95283 0.97548 0.98300 0.98865 1.01671 1.03334 1.04662 1.05014 1.05158 1.05580 1.08846 1.12296 1.15552 1.16384 1.19385 1.20837 1.23721 1.30534 1.32742 1.37807 1.40933 1.47148 1.48806 1.54825 1.80000 22.27886 22.32861 22.52133 22.54547 22.55059 22.58511 22.58807 22.63725 22.64063 22.70108 22.72596 22.78611 22.78757 31.49958 31.56596 41.57133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.270745 -0.522696 -0.703543 0.463308 0.464122 -0.462069 -0.370367 -0.440341 -0.373457 0.312862 0.501278 -0.327991 -0.355074 -0.400117 -0.419209 -0.538065 0.287268 0.219579 0.265704 0.224260 0.261574 0.235800 0.245134 0.213603 0.214344 0.299953 0.301358 0.216381 0.215972 0.241172 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 15 16 O N N C C C C C C C C C C C C C -0.270745 -0.235428 -0.102232 0.463308 0.464122 -0.242490 -0.104662 -0.216081 -0.111883 0.312862 0.501278 -0.092191 -0.109940 -0.186514 -0.204865 0.135461 0.00000 -6.55269410e-01 4.98805433e-01 2.62037147e-01 3.07159135e+02 5.69024623e+00 1.46102925e+02 9.05647627e+00 -1.58481774e+00 8.30228714e+01 -0.0001 0.0005 0.0007 1.0655 3.5029 12.2865 29.5908 41.8010 72.9391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5382 41.7894 72.9386 85.4606 146.1513 154.6676 200.1847 240.8540 260.7461 284.7576 308.9728 327.7520 337.8896 354.4292 381.1824 410.3977 416.1382 430.8204 450.6069 501.6748 509.7921 511.7081 583.9655 632.7097 636.6896 701.9784 708.8694 736.4967 780.1934 793.5227 806.4447 813.9972 822.7778 836.9355 867.3604 908.5270 919.8160 938.1710 965.6264 988.4705 995.1492 999.7452 1015.0815 1112.2836 1114.6102 1131.5448 1158.4200 1177.4568 1186.9599 1217.9333 1228.7226 1270.0880 1299.8386 1311.7451 1328.6552 1362.2689 1381.0007 1421.6863 1436.1641 1442.5708 1465.2939 1474.9830 1488.5833 1510.2820 1521.4526 1582.9782 1590.2850 1633.1990 1634.5396 1650.5919 2949.0681 3032.5496 3109.9417 3114.4480 3117.8079 3118.4734 3134.7007 3149.6568 3158.3781 3159.9771 3172.4099 3548.6927 3572.3896 3713.0296 4.0653 4.2458 3.9365 3.6770 4.5083 4.5248 3.8080 1.2650 3.4389 1.2129 4.1728 1.0424 4.5977 2.8374 2.5915 2.8732 2.9627 2.1103 3.0136 3.8798 3.0316 2.4110 4.8223 6.7986 6.5872 3.9105 3.5904 4.6145 3.2316 1.3757 1.5724 1.8734 2.7726 1.8566 5.1253 1.3745 1.3774 1.3411 1.2954 5.4510 2.7186 3.1179 1.4299 1.2613 1.3407 1.2313 1.3276 1.2216 1.1137 2.3990 3.4299 1.5153 2.1945 1.4478 1.9151 4.4222 6.5761 4.1017 1.1794 3.4164 1.0506 1.0801 1.8482 2.7293 3.3100 7.5398 4.2391 1.6295 3.2460 4.0022 1.0333 1.1035 1.0867 1.0894 1.0982 1.0891 1.0964 1.0879 1.0937 1.0943 1.0962 1.0754 1.0447 1.1041 0.0021 0.0044 0.0123 0.0158 0.0567 0.0638 0.0899 0.0432 0.1378 0.0579 0.2347 0.0660 0.3093 0.2100 0.2219 0.2851 0.3023 0.2308 0.3605 0.5753 0.4642 0.3720 0.9689 1.6035 1.5733 1.1354 1.0630 1.4747 1.1590 0.5104 0.6025 0.7313 1.1059 0.7662 2.2718 0.6685 0.6866 0.6955 0.7117 3.1380 1.5862 1.8361 0.8681 0.9194 0.9813 0.9288 1.0496 0.9978 0.9245 2.0966 3.0509 1.4402 2.1846 1.4678 1.9918 4.8352 7.3893 4.8846 1.4332 4.1888 1.3290 1.3845 2.4129 3.6680 4.5144 11.1316 6.3165 2.5609 5.1096 6.4243 5.2949 5.9790 6.1923 6.2259 6.2895 6.2402 6.3478 6.3587 6.4277 6.4381 6.5004 7.9789 7.8550 8.9681 2.7524 1.0261 0.4460 5.8480 4.5965 3.5356 5.9561 1.0391 7.0496 302.9758 5.8908 0.4699 13.4963 42.8760 22.2604 2.7810 3.8075 70.1493 56.2150 18.0158 8.5571 27.0668 8.9033 0.8802 0.8141 2.4432 6.6834 13.2031 20.2916 30.0783 5.7866 122.3204 20.3801 12.2707 0.9599 0.0520 0.1812 0.8208 0.2478 34.4641 0.0992 48.0227 0.4703 0.2199 10.5387 24.9889 0.9930 44.1601 1.8769 219.1799 97.4942 1.9656 121.3211 14.9458 1.0582 74.1565 17.7691 3.8933 22.2280 3.2051 12.7664 107.3115 53.1271 368.8110 673.4266 0.1909 13.9197 144.3721 1.8846 69.9657 97.3634 57.5366 24.3049 32.6451 19.6042 34.0392 29.8266 12.7874 22.2908 3.1989 4.1853 15.3351 87.2730 18.7883 8 7 7 6 6 6 6 6 6 6 6 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