Gaussian 09 GINC-KIMIK2019 CBGUSER 000240581 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s3s4;s11;s8;s8;s8;s9;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-827.inp" -scrdir="/scratch/" chk=000240581.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 12 12 12 7 10 11 6 10 11 7 10 19 7 8 9 13 14 15 16 17 18 12 20 21 22 1.1996 1.2063 1.2103 1.5182 1.4319 1.4406 1.4288 1.428 1.018 1.5646 1.5209 1.5209 1.1043 1.0989 1.0967 1.1043 1.0967 1.0989 1.4881 1.1012 1.1045 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 7 10 4 4 4 7 7 8 1 1 5 6 6 6 13 13 14 6 6 6 16 16 17 2 2 4 3 3 4 11 11 11 20 20 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 11 11 10 19 19 7 8 9 8 9 9 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 5 5 4 12 12 20 21 22 21 22 22 111.5803 122.0532 126.3665 113.0125 124.6299 122.3577 102.1539 110.8815 110.8818 109.506 109.5059 113.3228 123.4274 130.0086 106.564 110.5975 111.3333 112.8443 107.248 106.9386 107.6089 110.5976 112.8443 111.3333 106.9384 107.2481 107.609 127.6507 125.66 106.6893 118.1337 125.8717 115.9946 110.9548 112.5077 112.511 107.867 107.8676 104.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 10 10 19 19 7 7 19 19 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 8 9 7 8 9 2 5 2 5 3 12 3 12 1 6 1 6 2 4 2 4 1 5 1 5 1 5 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 0.0015 116.5998 -116.5969 -179.9975 -63.3992 63.4042 -179.9946 -0.0032 0.0043 179.9957 0.0075 179.9933 -179.9913 -0.0055 -179.9979 -0.0029 0.0018 179.9968 179.9954 0.0038 -0.0043 -179.9959 179.9954 0.0008 62.4081 -117.5865 -62.417 117.5884 66.4809 -174.3862 -53.2588 178.4556 -62.4115 58.716 -58.9642 60.1687 -178.7038 -66.4796 53.2598 174.3873 -178.4545 -58.7151 62.4124 58.9653 178.7047 -60.1678 0.0095 -120.9421 120.9641 -179.975 59.0734 -59.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4103 LenP2D= 14650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.30D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00468 0.00490 0.00639 0.00814 0.00923 0.01014 0.01151 0.01156 0.01293 0.01315 0.04499 0.05594 0.05694 0.05870 0.05919 0.06347 0.07373 0.07601 0.08037 0.12029 0.14229 0.15429 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16020 0.16083 0.18325 0.22204 0.24455 0.24915 0.25002 0.26029 0.26411 0.29379 0.29514 0.30280 0.33106 0.33150 0.33184 0.33214 0.33329 0.33535 0.33791 0.33802 0.34047 0.34052 0.36145 0.37562 0.38861 0.40605 0.44702 0.50184 0.86155 0.99044 1.03548 RFO step: Lambda=-1.77229255D-06. 1 2 3 0.00175093 0.00000193 0.00000000 0.00000151 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.36370 2.36580 2.38289 2.85538 2.68632 2.69430 2.64745 2.67724 1.92997 2.92734 2.92634 2.92634 2.07948 2.08499 2.08696 2.07947 2.08696 2.08499 2.86483 2.07867 2.08484 2.08483 1.95033 2.12691 2.20594 1.99059 2.17382 2.11877 1.77759 1.95615 1.95619 1.90692 1.90690 1.95143 2.20877 2.21417 1.86025 1.91498 1.89682 1.94178 1.91424 1.90375 1.89205 1.91498 1.94178 1.89681 1.90374 1.91425 1.89204 2.25449 2.18268 1.84601 2.07991 2.14278 2.06049 1.87711 1.94553 1.94558 1.92427 1.92429 1.84777 0.00044 2.03664 -2.03575 -3.14109 -1.10490 1.10590 -3.14146 -0.00039 0.00007 3.14114 0.00034 3.14147 -3.14119 -0.00005 3.14149 0.00011 -0.00015 -3.14154 3.14127 0.00017 -0.00028 -3.14137 3.14148 -0.00032 1.06988 -2.07192 -1.07007 2.07132 1.21118 -2.97900 -0.89709 -3.11527 -1.02227 1.05964 -1.00218 1.09081 -3.11046 -1.21120 0.89707 2.97898 3.11524 -1.05967 1.02223 1.00214 3.11042 -1.09087 -0.00009 -2.11134 2.11122 -3.14121 1.03073 -1.02990 -0.00055 -0.00081 0.00005 0.00006 0.00007 -0.00028 0.00013 0.00012 0.00004 -0.00008 -0.00015 -0.00015 0.00009 -0.00002 0.00003 0.00010 0.00003 -0.00003 -0.00013 0.00000 0.00006 0.00005 0.00008 -0.00001 -0.00007 -0.00003 0.00009 -0.00006 -0.00003 0.00000 -0.00002 0.00004 0.00004 -0.00003 -0.00002 -0.00004 0.00006 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00005 -0.00007 0.00009 -0.00003 -0.00006 -0.00003 0.00009 0.00008 -0.00004 -0.00003 -0.00007 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00005 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00008 0.00003 0.00022 -0.00010 -0.00029 0.00001 0.00015 -0.00006 -0.00005 0.00002 0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00006 -0.00003 -0.00007 -0.00003 0.00000 0.00000 -0.00002 0.00035 -0.00032 -0.00006 0.00015 -0.00010 -0.00002 0.00005 0.00005 0.00002 0.00002 -0.00011 -0.00002 -0.00004 0.00006 -0.00013 0.00007 0.00010 0.00007 -0.00012 0.00001 -0.00013 0.00010 0.00007 -0.00012 0.00007 0.00001 -0.00012 0.00008 0.00004 0.00018 -0.00018 -0.00001 0.00006 0.00003 0.00003 -0.00004 -0.00005 -0.00003 0.00005 0.00009 0.00002 0.00006 0.00010 0.00002 0.00002 -0.00005 0.00001 -0.00006 0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00003 -0.00001 -0.00004 -0.00007 -0.00009 0.00004 0.00002 0.00032 0.00037 0.00049 0.00033 0.00038 0.00050 0.00030 0.00035 0.00047 -0.00032 -0.00049 -0.00038 -0.00033 -0.00051 -0.00039 -0.00030 -0.00048 -0.00036 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00003 -0.00065 -0.00091 -0.00004 0.00015 0.00029 -0.00055 0.00047 0.00032 0.00011 -0.00029 -0.00059 -0.00061 0.00032 -0.00007 0.00010 0.00035 0.00010 -0.00007 -0.00041 0.00003 0.00018 0.00017 0.00034 -0.00026 -0.00008 -0.00006 0.00048 -0.00043 -0.00016 -0.00044 -0.00066 0.00071 0.00078 -0.00013 -0.00011 -0.00010 0.00021 0.00007 0.00023 0.00018 -0.00007 -0.00051 0.00012 0.00003 0.00020 0.00027 -0.00050 -0.00013 0.00014 0.00018 0.00015 -0.00033 0.00029 -0.00004 -0.00025 -0.00023 0.00070 0.00061 -0.00037 -0.00036 -0.00036 -0.00202 -0.00148 -0.00255 -0.00229 -0.00175 -0.00282 -0.00070 0.00178 -0.00041 0.00207 -0.00169 0.00048 -0.00200 0.00017 0.00059 -0.00052 0.00085 -0.00026 0.00159 -0.00076 0.00134 -0.00101 0.00036 0.00148 0.00065 0.00176 -0.00014 0.00097 -0.00047 -0.00038 0.00002 -0.00049 -0.00040 -0.00001 0.00089 0.00098 0.00137 0.00052 0.00004 0.00049 0.00062 0.00014 0.00060 -0.00072 -0.00120 -0.00074 0.00108 0.00126 0.00086 -0.00117 -0.00099 -0.00139 -0.00066 -0.00100 -0.00001 0.00037 0.00019 -0.00084 0.00048 0.00047 0.00005 -0.00034 -0.00056 -0.00058 0.00028 -0.00010 0.00004 0.00031 0.00004 -0.00010 -0.00048 0.00000 0.00018 0.00018 0.00032 0.00008 -0.00040 -0.00011 0.00064 -0.00052 -0.00018 -0.00040 -0.00061 0.00074 0.00081 -0.00025 -0.00013 -0.00013 0.00027 -0.00007 0.00031 0.00028 0.00000 -0.00063 0.00012 -0.00010 0.00030 0.00034 -0.00062 -0.00005 0.00014 0.00006 0.00023 -0.00029 0.00048 -0.00022 -0.00025 -0.00016 0.00072 0.00064 -0.00041 -0.00040 -0.00040 -0.00197 -0.00139 -0.00254 -0.00223 -0.00165 -0.00280 -0.00068 0.00174 -0.00040 0.00201 -0.00164 0.00047 -0.00195 0.00016 0.00057 -0.00051 0.00083 -0.00026 0.00155 -0.00073 0.00131 -0.00098 0.00035 0.00144 0.00058 0.00167 -0.00010 0.00099 -0.00015 -0.00001 0.00051 -0.00016 -0.00002 0.00049 0.00119 0.00133 0.00185 0.00020 -0.00045 0.00012 0.00029 -0.00036 0.00021 -0.00102 -0.00168 -0.00111 0.00105 0.00123 0.00083 -0.00114 -0.00097 -0.00136 2.36304 2.36481 2.38288 2.85575 2.68651 2.69346 2.64793 2.67771 1.93002 2.92700 2.92577 2.92576 2.07976 2.08489 2.08700 2.07978 2.08701 2.08489 2.86435 2.07866 2.08502 2.08501 1.95065 2.12699 2.20554 1.99048 2.17446 2.11825 1.77741 1.95575 1.95558 1.90766 1.90770 1.95118 2.20864 2.21403 1.86051 1.91491 1.89712 1.94206 1.91424 1.90311 1.89217 1.91489 1.94207 1.89715 1.90312 1.91420 1.89218 2.25455 2.18292 1.84572 2.08038 2.14256 2.06024 1.87694 1.94626 1.94622 1.92385 1.92389 1.84738 -0.00153 2.03525 -2.03828 3.13986 -1.10655 1.10310 3.14105 0.00134 -0.00033 -3.14003 -0.00131 -3.14124 3.14005 0.00011 -3.14112 -0.00040 0.00068 3.14139 -3.14037 -0.00056 0.00103 3.14084 -3.14136 0.00112 1.07046 -2.07025 -1.07016 2.07232 1.21103 -2.97901 -0.89658 -3.11543 -1.02229 1.06014 -1.00100 1.09215 -3.10861 -1.21100 0.89662 2.97909 3.11553 -1.06003 1.02244 1.00112 3.10874 -1.09197 0.00096 -2.11011 2.11205 3.14083 1.02976 -1.03126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000812 0.000107 0.007981 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644747e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 12 12 12 7 10 11 6 10 11 7 10 19 7 8 9 13 14 15 16 17 18 12 20 21 22 1.2508 1.2519 1.261 1.511 1.4215 1.4258 1.401 1.4167 1.0213 1.5491 1.5486 1.5486 1.1004 1.1033 1.1044 1.1004 1.1044 1.1033 1.516 1.1 1.1032 1.1032 -DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 10 7 7 10 4 4 4 7 7 8 1 1 5 6 6 6 13 13 14 6 6 6 16 16 17 2 2 4 3 3 4 11 11 11 20 20 21 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 11 11 10 19 19 7 8 9 8 9 9 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 5 5 4 12 12 20 21 22 21 22 22 111.7458 121.8631 126.3911 114.0527 124.5506 121.3967 101.8485 112.0789 112.0814 109.2586 109.2572 111.8087 126.5532 126.8625 106.5843 109.7201 108.6795 111.2559 109.678 109.0766 108.4062 109.7205 111.2556 108.6791 109.0764 109.6786 108.406 129.1728 125.0585 105.7687 119.1699 122.7725 118.0575 107.5503 111.4707 111.4736 110.2524 110.2537 105.8696 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 10 10 19 19 7 7 19 19 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 7 8 9 7 8 9 2 5 2 5 3 12 3 12 1 6 1 6 2 4 2 4 1 5 1 5 1 5 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 0.0252 116.6908 -116.6397 180.0286 -63.3059 63.3636 180.0077 -0.0225 0.0042 -180.026 0.0192 -180.0069 180.0231 -0.003 -180.0056 0.006 -0.0086 180.003 -180.0187 0.0099 -0.0158 180.0128 -180.0065 -0.0181 61.2995 -118.7122 -61.3103 118.6781 69.3958 -170.6844 -51.3995 -178.4916 -58.5718 60.7131 -57.4209 62.4989 -178.2162 -69.3966 51.3986 170.6827 178.4902 -60.7145 58.5696 57.4187 178.2139 -62.502 -0.0051 -120.9706 120.9637 180.0219 59.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 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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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85920 0.97639 0.82535 1.08378 1.31491 1.01378 0.17871 0.42101 0.34609 1.13243 0.85923 0.97293 0.83011 1.21227 1.15998 1.04686 0.32175 0.28467 0.36984 1.13243 0.85923 0.97076 0.84490 1.33344 1.07998 1.00287 0.42934 0.19751 0.36263 1.15929 0.83093 0.82250 0.75414 0.96068 0.94516 1.15593 0.11753 0.08936 0.45838 1.15920 0.83105 0.82983 0.73530 0.96837 0.99064 1.15131 0.11694 0.17224 0.48569 1.17442 0.81394 0.74104 0.49471 0.75488 0.87094 0.92320 -0.00744 -0.01588 0.02463 1.17455 0.81394 0.79421 0.23256 0.89970 0.86377 0.72619 0.08827 0.11955 0.15121 1.17418 0.81428 0.72379 0.70596 0.95273 0.91413 0.86934 0.22712 0.20201 0.13113 1.17418 0.81428 0.72380 0.70596 0.95272 0.91415 0.86933 0.22712 0.20202 0.13111 1.17444 0.81440 0.79481 0.10192 0.86245 0.87360 0.78107 0.07520 0.13178 0.15356 1.17456 0.81410 0.80238 0.20665 0.87294 0.89396 0.72397 0.04841 0.04303 0.13459 1.17414 0.81428 0.72537 0.72419 0.89374 0.93000 0.93865 0.17830 0.16629 0.22651 0.50408 0.22491 0.50873 0.24735 0.51206 0.26196 0.50409 0.22492 0.51206 0.26196 0.50873 0.24735 0.48261 0.16750 0.50588 0.24354 0.50023 0.23777 0.50022 0.23774 0.2606 0.4892 0.0003 0.5543 -78.7256 -74.6423 -67.1093 0.4328 0.0003 -0.0004 -5.2332 -1.1499 6.3831 0.4328 0.0003 -0.0004 54.2481 9.0978 0.0284 -37.3410 16.9897 0.0092 -0.5342 2.2823 0.0112 0.0017 -1409.2027 -847.3545 -233.1210 2.8660 0.0180 -55.0136 0.0182 0.0330 0.0192 -358.6466 -252.6287 -172.3408 0.0042 0.0208 -1.8418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s3s4;s11;s8;s8;s8;s9;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696724 0.000000 5.351622 4.309240 0.000000 3.599817 2.415862 2.318489 0.000000 2.369504 2.368983 4.557575 2.263297 0.000000 2.507773 3.649765 2.843855 1.511004 2.366693 0.000000 1.250816 3.554718 4.307606 2.375705 1.400970 1.549080 0.000000 3.103341 4.654742 3.070065 2.537750 3.446174 1.548550 2.525882 0.000000 3.103391 4.654439 3.071390 2.537789 3.445861 1.548554 2.525863 2.564720 0.000000 3.563670 1.251928 3.654821 1.421539 1.416736 2.428064 2.363848 3.516786 3.516391 0.000000 4.939999 3.063357 1.260971 1.425762 3.652567 2.567185 3.755228 3.172140 3.172683 2.541362 0.000000 6.106256 2.857904 2.440877 2.522774 4.363473 3.936153 4.864336 4.566795 4.567255 2.988489 1.516005 0.000000 4.122385 5.139657 2.474108 2.863912 4.312848 2.181489 3.485551 1.100413 2.786042 4.096234 2.984041 4.394968 0.000000 2.837806 5.514634 4.020045 3.470121 3.924219 2.170199 2.731102 1.103331 2.812174 4.318029 4.211216 5.637821 1.801643 0.000000 3.400709 4.443903 3.530928 2.748887 3.403731 2.204006 2.788593 1.104373 3.529333 3.441557 3.403481 4.576284 1.795808 1.790659 0.000000 4.122412 5.139411 2.475772 2.863970 4.312611 2.181495 3.485537 2.786031 1.100410 4.095919 2.984648 4.395479 2.554311 3.147956 3.796825 0.000000 3.400814 4.443344 3.532862 2.748927 3.403193 2.204005 2.788576 3.529330 1.104373 3.440854 3.404312 4.577032 3.796818 3.825759 4.381195 1.795803 0.000000 2.837826 5.514351 4.021099 3.470144 3.923906 2.170198 2.731052 2.812193 1.103331 4.317680 4.211641 5.638203 3.148014 2.608876 3.825764 1.801648 1.790657 0.000000 2.730034 2.672299 5.548640 3.235645 1.021296 3.358131 2.151435 4.357400 4.357064 2.134889 4.580788 5.113573 5.278885 4.731312 4.206895 5.278620 4.206308 4.730958 0.000000 7.010666 3.944870 2.530294 3.415272 5.412112 4.690792 5.790777 5.148824 5.149684 4.063762 2.124601 1.099984 4.753312 6.219090 5.210479 4.754275 5.211892 6.219825 6.196218 0.000000 6.233710 2.584367 3.173486 2.831799 4.326431 4.273176 4.998527 5.198282 4.744314 2.955732 2.177109 1.103248 5.150213 6.212444 5.281137 4.693584 4.492179 5.831218 4.962149 1.807562 0.000000 6.232981 2.583625 3.173481 2.831520 4.325649 4.272929 4.997855 4.744057 5.198434 2.955179 2.177142 1.103245 4.693642 5.830925 4.491658 5.150719 5.281282 6.212493 4.961218 1.807573 1.760672 0.000000 1.3641359 0.8897321 0.6135845 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4097 LenP2D= 14623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.821215058281 -606.469947058553 0.351267999728 -607.078887138864 -0.608940080311 -607.207685576496 -0.128798437632 -607.216395503541 -0.008709927045 -607.218581218318 -0.002185714777 -607.218701346349 -0.000120128031 -607.218730810390 -0.000029464041 -607.218734016418 -0.000003206028 -607.218737271416 -0.000003254998 -607.218737198069 0.000000073347 -607.218737505335 -0.000000307266 -607.218737563563 -0.000000058227 -607.218737581928 -0.000000018366 -607.218737582692 -0.000000000764 -607.218737582732 -0.000000000040 -607.218737582748 -0.000000000016 -607.218737582757 -0.000000000008 -607.218737583 18 6.050148757480e+02 -2.915419693847e+03 9.553825980045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02529293e-01 1.92464832e-01 1.27866349e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.074423094 -0.018426922 0.000002547 0.041229439 0.054546963 -0.000000581 0.012172246 -0.072117602 0.000009286 -0.010535710 0.007361079 0.000015149 0.011891582 -0.021262798 0.000009734 0.003008792 0.015776472 0.000002071 0.074816847 0.027705353 -0.000010129 0.002674698 -0.014941806 -0.010588446 0.002678712 -0.014938365 0.010589514 -0.042203957 -0.048436633 -0.000009234 -0.023708727 0.061174890 -0.000029092 0.020433263 0.012948753 0.000002432 -0.000356503 0.001353112 0.002420320 -0.004294337 0.000527975 0.002141761 -0.000348918 0.005476856 -0.002711271 -0.000356263 0.001351382 -0.002420777 -0.000349049 0.005477310 0.002710261 -0.004293951 0.000526636 -0.002141602 -0.000971289 0.002157309 0.000000629 -0.002402238 -0.004893473 0.000002765 -0.002329137 -0.000680060 -0.000332139 -0.002332406 -0.000686431 0.000336801 0.074816847 0.022418522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -607.232120174038 -607.232202491829 -0.000082317790 -607.232197654222 0.000004837607 -607.232203618704 -0.000005964482 -607.232246593231 -0.000042974527 -607.232246669879 -0.000000076648 -607.232246790763 -0.000000120884 -607.232246851928 -0.000000061165 -607.232246885687 -0.000000033759 -607.232246886229 -0.000000000542 -607.232246886248 -0.000000000019 -607.232246886283 -0.000000000035 -607.232246886 12 6.044959944692e+02 -2.904544795736e+03 9.501982186029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.780661 -18.779383 -18.766915 -14.076319 -14.076245 -10.072055 -10.041449 -10.035739 -9.992113 -9.909212 -9.907001 -9.906968 -1.017914 -0.987436 -0.978720 -0.921429 -0.860302 -0.751234 -0.688728 -0.645272 -0.641072 -0.625217 -0.560579 -0.523324 -0.497623 -0.461681 -0.440591 -0.427512 -0.413936 -0.409473 -0.392691 -0.386867 -0.386717 -0.374197 -0.366702 -0.350566 -0.350113 -0.344074 -0.338097 -0.324774 -0.274271 -0.265020 -0.256878 -0.239729 -0.228482 -0.089984 -0.062723 -0.007473 0.040268 0.062579 0.081575 0.091466 0.100772 0.113403 0.117347 0.123922 0.130962 0.138682 0.143989 0.155539 0.171853 0.175887 0.183950 0.183977 0.198127 0.201073 0.205120 0.234605 0.234631 0.247124 0.274757 0.277768 0.281617 0.288007 0.307714 0.308895 0.324948 0.332235 0.349615 0.362602 0.369985 0.385328 0.410672 0.428650 0.438376 0.457505 0.469642 0.478503 0.490230 0.494594 0.552354 0.554410 0.561763 0.615390 0.634892 0.662317 0.695927 0.726545 0.750656 0.755469 0.762319 0.793890 0.795633 0.816396 0.854226 0.867031 0.876278 0.893090 0.937400 0.944010 0.962197 1.032554 1.039638 1.063154 1.081555 1.106788 1.114959 1.140773 1.153864 1.189947 1.207116 1.234356 1.295811 1.386638 1.457564 1.633140 1.677148 1.693964 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2.536732 2.431697 2.212421 2.600007 2.632240 2.999483 2.585819 2.726387 2.917608 2.899484 2.927411 2.887181 2.856541 3.168222 2.950132 2.961695 2.872848 2.538343 2.705138 2.906628 2.601274 2.837058 2.614344 2.837953 2.808147 2.550928 2.882218 3.655856 4.209791 5.117589 5.169826 5.174999 57.399575 57.402967 57.406510 57.407137 57.398403 57.389379 57.377617 80.073524 80.075556 105.845989 105.842979 105.843744 6.044959944692D+02 PT576.800S 2018-01-25T03:12:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C H H H H H H H H H H -0.151664 -0.190073 -0.213091 -0.293910 -0.440564 0.225561 0.136052 -0.714674 -0.714665 0.236766 0.285408 -0.771465 0.271007 0.243921 0.225980 0.270993 0.225979 0.243922 0.349890 0.250587 0.262004 0.262035 0.00000 -10.07206 -10.04145 -10.03574 -9.99211 -9.90921 -9.90700 -9.90697 -1.01791 -0.98744 -0.97872 -0.92143 -0.86030 -0.75123 -0.68873 -0.64527 -0.64107 -0.62522 -0.56058 -0.52332 -0.49762 -0.46168 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13254 0.85913 0.97905 0.85203 1.04944 1.30919 1.01305 0.20468 0.43326 0.36161 1.13253 0.85915 0.97707 0.85282 1.20833 1.12521 1.04534 0.34635 0.29039 0.38151 1.13252 0.85916 0.97356 0.87060 1.33185 1.04647 0.99722 0.44542 0.21918 0.37597 1.15926 0.83095 0.82369 0.74156 0.97078 0.95089 1.15087 0.10789 0.07775 0.44710 1.15917 0.83105 0.83175 0.72417 0.97441 1.00063 1.14794 0.10219 0.16132 0.47097 1.17444 0.81395 0.74013 0.50426 0.75104 0.86999 0.91655 -0.00404 -0.01000 0.04942 1.17456 0.81398 0.79274 0.23818 0.89409 0.86176 0.72243 0.07880 0.12880 0.15857 1.17422 0.81428 0.72503 0.70979 0.95290 0.90734 0.85713 0.21682 0.19595 0.12789 1.17422 0.81428 0.72503 0.70976 0.95287 0.90737 0.85711 0.21683 0.19593 0.12786 1.17448 0.81441 0.79533 0.11584 0.85219 0.86666 0.77771 0.08169 0.12599 0.15989 1.17463 0.81413 0.80140 0.24026 0.86496 0.87983 0.70986 0.05935 0.03514 0.14666 1.17417 0.81429 0.72703 0.72251 0.87954 0.92910 0.93858 0.17134 0.16308 0.22123 0.50523 0.22567 0.50658 0.24849 0.50929 0.27174 0.50525 0.22573 0.50929 0.27173 0.50657 0.24847 0.48011 0.16105 0.50575 0.24287 0.50116 0.24068 0.50115 0.24065 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 O O O N N C C C C C C C H H H H H H H H H H -0.193963 -0.218715 -0.251965 -0.260748 -0.403611 0.194262 0.136090 -0.681349 -0.681288 0.235803 0.273799 -0.740877 0.269104 0.244936 0.218970 0.269026 0.218981 0.244958 0.358846 0.251379 0.258166 0.258197 0.00000 8.26762630e-02 2.53436473e-01 6.77877930e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2101 0.6442 0.0017 0.6776 -79.9936 -75.4218 -67.4532 0.0548 -0.0014 -0.0053 -5.7041 -1.1323 6.8363 0.0548 -0.0014 -0.0053 54.5719 5.9618 0.0355 -38.6152 18.4328 0.0239 -0.6895 2.7261 0.0147 -0.0068 -1439.8309 -869.4151 -235.7041 -7.5504 0.0192 -64.7917 -0.0653 0.0578 -0.0375 -364.1830 -256.5257 -176.4036 -0.0306 0.0292 -4.4263 0 -607.2322469 9.342E-9 2.082E-4 -4.2408509,-0.8418064,5.0826573,0.040725,-0.001068,-0.0039524 C01 [X(C7H10N2O3)] 0.0826763 0.2534365 0.0006779 @ 0.000540711 0.000085097 -0.000007986 -0.000495500 -0.000643499 0.000025339 0.000055017 -0.000047496 0.000032078 0.000242705 -0.000128512 0.000038941 -0.000183125 0.000032165 0.000011201 -0.000354310 -0.000175581 -0.000023093 -0.000400628 -0.000217791 0.000025496 -0.000062790 0.000114360 0.000199702 -0.000053364 0.000129746 -0.000202680 0.000695284 0.000779499 -0.000063282 -0.000192231 0.000158340 -0.000054927 -0.000251431 -0.000154080 0.000018197 0.000076582 -0.000051531 -0.000029510 0.000025303 0.000004486 -0.000002458 0.000040948 -0.000011677 -0.000035105 0.000082311 -0.000060546 0.000027325 0.000040816 -0.000011435 0.000036114 0.000029949 -0.000000635 0.000002524 0.000049184 0.000075457 0.000001986 0.000002935 0.000000765 0.000001194 0.000058583 0.000063460 0.000023220 0.000053051 0.000059408 -0.000024278 160.0865 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s3s4;s11;s8;s8;s8;s9;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000240581 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s3s4;s11;s8;s8;s8;s9;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1232.inp" -scrdir="/scratch/" chk=000240581-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 000240581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000849 0.000227 0.004804 0.001533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.881873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.6183092355 140 328 140 45 45 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 22 22 22 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 0 160.0865 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s3s4;s11;s8;s8;s8;s9;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696724 0.000000 5.351622 4.309240 0.000000 3.599817 2.415862 2.318489 0.000000 2.369504 2.368983 4.557576 2.263297 0.000000 2.507774 3.649765 2.843855 1.511003 2.366693 0.000000 1.250816 3.554718 4.307606 2.375705 1.400970 1.549080 0.000000 3.103342 4.654742 3.070065 2.537750 3.446174 1.548550 2.525882 0.000000 3.103392 4.654439 3.071390 2.537789 3.445861 1.548554 2.525862 2.564720 0.000000 3.563671 1.251927 3.654822 1.421540 1.416737 2.428063 2.363848 3.516786 3.516392 0.000000 4.939999 3.063357 1.260972 1.425762 3.652568 2.567184 3.755228 3.172140 3.172683 2.541361 0.000000 6.106256 2.857903 2.440877 2.522774 4.363474 3.936153 4.864335 4.566795 4.567255 2.988488 1.516005 0.000000 4.122386 5.139657 2.474108 2.863911 4.312848 2.181489 3.485551 1.100414 2.786042 4.096234 2.984041 4.394968 0.000000 2.837807 5.514634 4.020046 3.470121 3.924219 2.170200 2.731102 1.103331 2.812174 4.318030 4.211216 5.637822 1.801644 0.000000 3.400710 4.443903 3.530928 2.748887 3.403731 2.204006 2.788593 1.104374 3.529334 3.441557 3.403480 4.576284 1.795808 1.790660 0.000000 4.122413 5.139411 2.475772 2.863970 4.312610 2.181495 3.485536 2.786030 1.100409 4.095919 2.984648 4.395479 2.554310 3.147955 3.796824 0.000000 3.400814 4.443343 3.532862 2.748927 3.403192 2.204005 2.788575 3.529329 1.104373 3.440854 3.404312 4.577032 3.796818 3.825759 4.381195 1.795803 0.000000 2.837826 5.514351 4.021098 3.470143 3.923906 2.170197 2.731051 2.812193 1.103331 4.317680 4.211640 5.638203 3.148014 2.608876 3.825764 1.801648 1.790656 0.000000 2.730035 2.672300 5.548640 3.235646 1.021296 3.358132 2.151436 4.357400 4.357064 2.134890 4.580788 5.113574 5.278885 4.731313 4.206895 5.278620 4.206307 4.730958 0.000000 7.010667 3.944870 2.530294 3.415272 5.412112 4.690792 5.790777 5.148825 5.149684 4.063762 2.124602 1.099984 4.753312 6.219091 5.210479 4.754275 5.211892 6.219824 6.196219 0.000000 6.233710 2.584367 3.173486 2.831799 4.326432 4.273175 4.998527 5.198282 4.744314 2.955731 2.177109 1.103248 5.150212 6.212444 5.281137 4.693583 4.492178 5.831217 4.962149 1.807562 0.000000 6.232981 2.583625 3.173481 2.831520 4.325650 4.272928 4.997855 4.744058 5.198434 2.955179 2.177143 1.103244 4.693641 5.830925 4.491657 5.150719 5.281281 6.212492 4.961219 1.807574 1.760671 0.000000 C7H10N2O3 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 0 160.0865 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:22O1O1O1NNCC3CCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s5s6;s6;s6;s2s4s5;s3s4;s11;s8;s8;s8;s9;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3641359 0.8897320 0.6135844 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4097 LenP2D= 14623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.814490345279 -606.264262745366 0.550227599912 -606.897724134755 -0.633461389388 -607.228906681815 -0.331182547061 -607.228875759266 0.000030922549 -607.231949148568 -0.003073389302 -607.232276907550 -0.000327758982 -607.232354162628 -0.000077255078 -607.232359616814 -0.000005454186 -607.232250764161 0.000108852654 -607.232249611269 0.000001152891 -607.232251204306 -0.000001593037 -607.232251193391 0.000000010915 -607.232251225143 -0.000000031752 -607.232251226171 -0.000000001028 -607.232251226353 -0.000000000182 -607.232251226368 -0.000000000015 -607.232251226377 -0.000000000009 -607.232251226 18 6.044959485143e+02 -2.904544630963e+03 9.501981219872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.91D+02 8.90D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 9.61D+01 2.11D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.82D-01 8.97D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.52D-04 2.27D-03. 47 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 6.76D-08 2.79D-05. 10 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 3.33D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 6.25D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.49D-15 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.100 4.143 106.202 -0.001 0.008 64.566 209.858 15.548 219.798 0.004 0.030 97.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815.400S 2018-01-25T03:16:06.000+01:00 -18.78066 -18.77938 -18.76693 -14.07631 -14.07626 -10.07206 -10.04144 -10.03574 -9.99211 -9.90921 -9.90700 -9.90697 -1.01791 -0.98744 -0.97873 -0.92143 -0.86030 -0.75123 -0.68873 -0.64527 -0.64107 -0.62521 -0.56058 -0.52332 -0.49761 -0.46168 -0.44060 -0.42751 -0.41393 -0.40947 -0.39269 -0.38687 -0.38672 -0.37420 -0.36671 -0.35057 -0.35011 -0.34408 -0.33810 -0.32478 -0.27427 -0.26502 -0.25688 -0.23973 -0.22849 -0.08998 -0.06272 -0.00747 0.04027 0.06259 0.08157 0.09146 0.10077 0.11340 0.11734 0.12392 0.13095 0.13868 0.14398 0.15554 0.17185 0.17589 0.18395 0.18397 0.19813 0.20107 0.20511 0.23461 0.23464 0.24712 0.27474 0.27776 0.28161 0.28800 0.30770 0.30889 0.32494 0.33223 0.34961 0.36261 0.37000 0.38532 0.41067 0.42867 0.43838 0.45749 0.46965 0.47848 0.49021 0.49458 0.55237 0.55443 0.56177 0.61540 0.63487 0.66231 0.69594 0.72657 0.75064 0.75546 0.76233 0.79389 0.79563 0.81640 0.85422 0.86703 0.87627 0.89308 0.93741 0.94402 0.96219 1.03256 1.03965 1.06316 1.08156 1.10681 1.11496 1.14077 1.15386 1.18995 1.20712 1.23435 1.29581 1.38662 1.45756 1.63315 1.67715 1.69394 22.31132 22.38899 22.41495 22.56534 22.60966 22.61354 22.62039 31.42423 31.48910 41.50973 41.52797 41.53813 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 O O O N N C C C C C C C H H H H H H H H H H -0.193973 -0.218723 -0.251938 -0.260739 -0.403564 0.194155 0.136179 -0.681323 -0.681262 0.235819 0.273743 -0.740886 0.269098 0.244932 0.218964 0.269020 0.218975 0.244954 0.358828 0.251370 0.258169 0.258201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.193973 -0.218723 -0.251938 -0.260739 -0.044736 0.194155 0.136179 0.051672 0.051687 0.235819 0.273743 0.026854 0.00000 1.05243422e-01 2.44801891e-01 6.78062033e-04 1.16099568e+02 4.14346701e+00 1.06202382e+02 -1.05403266e-03 8.10394547e-03 6.45662504e+01 -14.4458 -9.6287 -4.8585 0.0003 0.0006 0.0008 58.3664 91.4324 148.6328 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 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