Gaussian 09 GINC-KIMIK2032 CBGUSER 000264950 EM64L-G09RevD.01 5-Mar-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19568.inp" -scrdir="/scratch/" chk=000264950.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 000264950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 14 14 14 13 13 14 22 4 6 9 7 10 6 8 13 15 8 16 17 11 18 12 19 12 20 21 23 24 25 1.2199 1.3938 1.476 1.0117 1.4196 1.4302 1.4317 1.4317 1.4316 1.375 1.427 1.5008 1.0921 1.3717 1.0894 1.0898 1.372 1.0896 1.3722 1.089 1.4265 1.0891 1.0894 1.1021 1.1021 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 3 3 11 4 4 12 9 9 12 10 10 11 1 1 2 2 2 2 23 23 24 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 14 14 14 14 22 22 6 9 9 7 10 10 8 13 13 5 15 15 8 16 16 7 17 17 11 18 18 12 19 19 12 20 20 11 21 21 2 5 5 23 24 25 24 25 25 120.8906 122.2147 116.8612 119.2531 119.2627 121.484 119.2242 119.1425 121.6329 120.8108 119.3835 119.7802 120.1046 119.1206 120.7728 120.5831 118.6396 120.7766 120.0151 119.0309 120.947 120.358 118.6602 120.9816 120.3621 118.6882 120.9496 120.384 120.9182 118.6978 120.4905 120.8733 118.6362 121.5245 124.1522 114.32 110.7492 110.9353 110.3173 109.1594 107.8119 107.7647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 22 22 13 13 13 22 22 22 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 7 7 8 8 13 13 6 6 13 13 6 6 8 8 4 4 16 16 3 3 18 18 4 4 19 19 9 9 20 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 1 5 1 5 23 24 25 23 24 25 7 10 7 10 5 15 5 15 11 18 11 18 8 16 8 16 12 19 12 19 3 15 3 15 7 17 7 17 1 2 1 2 5 17 5 17 12 20 12 20 11 21 11 21 10 21 10 21 -0.3051 -179.6729 177.5219 -1.846 -120.651 117.9695 -1.3707 61.4098 -59.9696 -179.3099 -0.271 179.947 179.6021 -0.1799 -0.5476 178.9323 179.5822 -0.9379 0.1543 -179.6866 -179.9755 0.1836 0.5473 -179.1441 -179.6764 0.6323 0.0864 179.9776 -179.6901 0.2011 1.0999 -178.3713 179.26 -0.2112 -0.8252 178.2266 -178.9781 0.0737 -56.5966 122.7523 121.5828 -59.0683 -0.0134 -179.0467 179.6714 0.638 -0.0319 -179.9385 179.8052 -0.1014 0.0366 179.9477 -179.8521 0.059 -0.0648 -179.9779 179.8438 -0.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5209 LenP2D= 17947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.68D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00665 0.00910 0.01670 0.01696 0.01719 0.01729 0.01750 0.01911 0.01933 0.01990 0.02043 0.02068 0.02072 0.02098 0.02134 0.02178 0.02223 0.02274 0.04626 0.07157 0.07624 0.14612 0.15200 0.15810 0.15999 0.15999 0.16000 0.16000 0.16005 0.16010 0.16066 0.16248 0.21998 0.22059 0.22249 0.22566 0.22994 0.23878 0.24403 0.24741 0.24907 0.25977 0.31653 0.32705 0.33443 0.33483 0.34580 0.34846 0.34863 0.34878 0.34900 0.34910 0.34926 0.35019 0.36971 0.38621 0.39036 0.39750 0.40397 0.41251 0.42447 0.45761 0.47747 0.48391 0.48638 0.49732 0.52317 0.85165 RFO step: Lambda=-1.40109004D-07. 1 2 3 0.00098788 0.00000112 0.00000000 0.00000086 0.00000059 0.00000059 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.40484 2.62470 2.77155 1.92679 2.73968 2.70162 2.71223 2.71024 2.70895 2.64642 2.71768 2.85235 2.07103 2.63487 2.07205 2.07245 2.63880 2.07170 2.64023 2.07233 2.70702 2.06993 2.07038 2.08970 2.09045 2.08177 2.12851 2.08235 2.06901 2.07846 2.07657 2.12816 2.07038 2.07867 2.13410 2.08049 2.04690 2.15570 2.11951 2.10318 2.06049 2.11198 2.07454 2.09661 2.10532 2.10402 2.07298 2.10636 2.07414 2.10269 2.10522 2.07741 2.10056 2.09910 2.09803 2.08605 2.10046 2.09698 2.08575 2.12703 2.12517 2.03088 1.94141 1.94437 1.87388 1.90143 1.90412 1.89769 -0.01650 3.13999 3.03647 -0.09023 -2.13274 2.02528 -0.05067 1.09682 -1.02833 -3.10429 -0.00991 3.14098 3.13175 -0.00054 -0.00741 3.12875 3.13411 -0.01292 0.00110 -3.14026 -3.14042 0.00141 0.01386 -3.11623 -3.13735 0.01575 -0.00074 3.14014 -3.13268 0.00820 0.02070 -3.11559 -3.13500 0.01189 -0.01674 3.07970 3.13989 -0.04686 -0.28770 2.83902 2.83912 -0.31734 -0.00063 -3.09786 3.12932 0.03209 -0.00038 -3.14151 3.14097 -0.00016 0.00148 -3.14096 -3.13939 0.00135 -0.00092 3.14152 3.14021 -0.00054 0.00009 -0.00009 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00008 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00007 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00007 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00007 0.00002 0.00007 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00011 0.00013 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00008 -0.00001 -0.00007 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00012 -0.00001 -0.00010 0.00001 -0.00005 -0.00004 0.00000 -0.00002 0.00010 -0.00050 -0.00063 0.00062 0.00049 0.00034 0.00036 0.00030 -0.00076 -0.00074 -0.00080 0.00009 0.00003 0.00004 -0.00002 -0.00004 -0.00018 0.00001 -0.00013 0.00001 -0.00005 -0.00004 -0.00010 0.00004 -0.00001 0.00010 0.00005 0.00006 0.00001 0.00000 -0.00005 -0.00013 0.00002 -0.00021 -0.00007 0.00025 0.00020 0.00034 0.00029 -0.00029 -0.00016 -0.00038 -0.00025 -0.00021 -0.00016 -0.00016 -0.00012 -0.00003 -0.00007 0.00003 -0.00002 -0.00009 -0.00001 -0.00003 0.00005 0.00007 -0.00001 0.00012 0.00003 0.00012 -0.00022 -0.00009 -0.00005 0.00011 -0.00004 -0.00002 -0.00011 -0.00002 0.00003 -0.00002 0.00028 -0.00002 0.00010 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00003 -0.00019 0.00039 -0.00001 -0.00003 0.00004 -0.00006 0.00001 0.00005 -0.00015 -0.00025 0.00039 0.00011 0.00000 -0.00011 0.00003 0.00008 -0.00011 0.00007 0.00031 -0.00036 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00026 -0.00023 0.00050 -0.00002 0.00009 -0.00017 -0.00002 0.00007 0.00004 -0.00061 -0.00057 0.00164 0.00167 0.00040 0.00037 0.00038 -0.00179 -0.00182 -0.00182 0.00013 0.00020 0.00025 0.00032 -0.00029 0.00008 -0.00042 -0.00005 -0.00021 -0.00009 -0.00008 0.00003 -0.00020 0.00008 -0.00027 0.00000 -0.00036 -0.00013 -0.00028 -0.00005 0.00051 0.00014 0.00002 -0.00034 -0.00057 -0.00006 -0.00005 0.00047 0.00121 0.00117 0.00069 0.00066 0.00042 -0.00010 0.00015 -0.00038 0.00013 0.00015 0.00001 0.00003 0.00027 0.00006 0.00004 -0.00017 -0.00016 0.00006 -0.00017 0.00004 0.00009 -0.00024 -0.00007 -0.00002 0.00014 -0.00007 0.00000 -0.00013 0.00000 0.00003 -0.00002 0.00035 0.00000 0.00017 0.00001 0.00000 0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00006 0.00001 0.00002 -0.00030 0.00052 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00004 -0.00012 -0.00019 0.00031 0.00010 -0.00008 -0.00002 0.00001 0.00010 -0.00011 0.00005 0.00033 -0.00037 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00006 0.00000 0.00004 -0.00005 -0.00014 -0.00025 0.00039 -0.00001 0.00004 -0.00021 -0.00001 0.00006 0.00014 -0.00111 -0.00120 0.00225 0.00216 0.00074 0.00073 0.00068 -0.00255 -0.00256 -0.00262 0.00021 0.00023 0.00029 0.00030 -0.00033 -0.00010 -0.00041 -0.00018 -0.00021 -0.00015 -0.00013 -0.00007 -0.00016 0.00007 -0.00017 0.00006 -0.00030 -0.00012 -0.00028 -0.00011 0.00038 0.00016 -0.00019 -0.00041 -0.00032 0.00014 0.00029 0.00076 0.00092 0.00101 0.00031 0.00041 0.00022 -0.00026 -0.00002 -0.00049 0.00010 0.00007 0.00003 0.00001 0.00018 0.00006 0.00001 -0.00012 -0.00008 0.00005 -0.00006 0.00007 2.40493 2.62447 2.77148 1.92676 2.73982 2.70155 2.71223 2.71011 2.70895 2.64644 2.71766 2.85271 2.07103 2.63504 2.07206 2.07246 2.63884 2.07171 2.64027 2.07235 2.70703 2.06995 2.07040 2.08973 2.09038 2.08178 2.12854 2.08205 2.06954 2.07846 2.07654 2.12818 2.07034 2.07868 2.13413 2.08037 2.04671 2.15600 2.11961 2.10310 2.06047 2.11199 2.07464 2.09650 2.10538 2.10435 2.07261 2.10635 2.07414 2.10269 2.10520 2.07739 2.10059 2.09914 2.09806 2.08599 2.10046 2.09702 2.08570 2.12689 2.12492 2.03128 1.94141 1.94441 1.87368 1.90141 1.90417 1.89782 -0.01760 3.13879 3.03872 -0.08807 -2.13200 2.02602 -0.04999 1.09427 -1.03090 -3.10690 -0.00970 3.14121 3.13204 -0.00023 -0.00774 3.12865 3.13370 -0.01310 0.00089 -3.14040 -3.14055 0.00135 0.01370 -3.11616 -3.13752 0.01580 -0.00104 3.14002 -3.13296 0.00810 0.02108 -3.11543 -3.13519 0.01148 -0.01706 3.07984 3.14018 -0.04610 -0.28678 2.84003 2.83944 -0.31694 -0.00041 -3.09812 3.12930 0.03160 -0.00029 -3.14143 3.14100 -0.00015 0.00167 -3.14091 -3.13939 0.00123 -0.00100 3.14156 3.14015 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.003369 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.535747e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 14 14 14 13 13 14 22 4 6 9 7 10 6 8 13 15 8 16 17 11 18 12 19 12 20 21 23 24 25 1.2726 1.3889 1.4666 1.0196 1.4498 1.4296 1.4353 1.4342 1.4335 1.4004 1.4381 1.5094 1.0959 1.3943 1.0965 1.0967 1.3964 1.0963 1.3972 1.0966 1.4325 1.0954 1.0956 1.1058 1.1062 1.1016 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 14 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 3 3 11 4 4 12 9 9 12 10 10 11 1 1 2 2 2 2 23 23 24 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 14 14 14 14 22 22 6 9 9 7 10 10 8 13 13 5 15 15 8 16 16 7 17 17 11 18 18 12 19 19 12 20 20 11 21 21 2 5 5 23 24 25 24 25 25 121.9549 119.3099 118.5457 119.0871 118.9786 121.9344 118.6242 119.0988 122.2747 119.2035 117.279 123.5123 121.4387 120.5033 118.0573 121.0076 118.8622 120.1269 120.6261 120.5515 118.773 120.6855 118.8395 120.475 120.6201 119.0266 120.3533 120.2699 120.2081 119.522 120.3472 120.1479 119.5048 121.87 121.7632 116.3611 111.2347 111.4044 107.3657 108.9437 109.0978 108.7295 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 22 22 13 13 13 22 22 22 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 7 7 8 8 13 13 6 6 13 13 6 6 8 8 4 4 16 16 3 3 18 18 4 4 19 19 9 9 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 13 13 13 13 14 14 14 14 14 14 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 1 5 1 5 23 24 25 23 24 25 7 10 7 10 5 15 5 15 11 18 11 18 8 16 8 16 12 19 12 19 3 15 3 15 7 17 7 17 1 2 1 2 5 17 5 17 12 20 12 20 11 21 11 21 10 21 10 -0.9451 179.9079 173.977 -5.17 -122.1971 116.0403 -2.9029 62.8434 -58.9192 -177.8625 -0.568 179.9649 179.4363 -0.0308 -0.4243 179.2644 179.5713 -0.74 0.0628 -179.9234 -179.9328 0.081 0.794 -178.547 -179.7568 0.9022 -0.0426 179.9167 -179.4893 0.4701 1.1858 -178.5103 -179.6225 0.6813 -0.9592 176.4536 179.9025 -2.6847 -16.484 162.664 162.6698 -18.1823 -0.0358 -177.4941 179.2969 1.8387 -0.0219 -179.995 179.9641 -0.009 0.0848 -179.9639 -179.8739 0.0773 -0.0528 179.9956 179.9205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282291 0.000000 4.418816 4.718599 0.000000 5.094655 5.058324 1.419603 0.000000 2.407565 2.432707 2.430728 2.813970 0.000000 3.050271 3.500640 1.430153 2.458628 1.374952 0.000000 4.695279 4.341478 2.459573 1.431669 2.424093 2.817463 0.000000 3.498626 3.046008 2.823306 2.435111 1.426960 2.436513 1.371747 0.000000 5.431290 5.924652 1.431733 2.460113 3.746060 2.496790 3.766410 4.254849 0.000000 6.501511 6.456912 2.458507 1.431626 4.245406 3.764135 2.499834 3.749162 2.816636 0.000000 6.715683 7.101613 2.432651 2.819596 4.863369 3.745059 4.251063 5.074785 1.371997 2.429803 0.000000 7.180516 7.332056 2.817090 2.432765 5.066141 4.247091 3.747796 4.867866 2.428353 1.372181 1.426451 0.000000 1.219916 1.393778 3.805014 4.314669 1.500828 2.483539 3.791184 2.532997 4.980071 5.746127 6.207931 6.533816 0.000000 2.798634 1.476034 6.110789 6.522332 3.822372 4.809342 5.783370 4.455267 7.247990 7.927896 8.478844 8.780844 2.496737 0.000000 2.934378 3.744722 2.181337 3.443553 2.149359 1.092113 3.909442 3.432451 2.722538 4.636640 4.088185 4.882718 2.695536 4.844071 0.000000 5.592214 5.075185 3.438626 2.175234 3.420710 3.906795 1.089425 2.144271 4.632200 2.717444 4.879043 4.083133 4.675424 6.467619 4.998703 0.000000 3.668545 2.900564 3.912658 3.431450 2.175568 3.409944 2.146339 1.089771 5.344284 4.642721 6.143343 5.846685 2.723780 4.144731 4.315673 2.489629 0.000000 5.356576 6.057141 2.175677 3.439377 4.082294 2.714066 4.632218 4.883138 1.089620 3.906211 2.146798 3.425151 5.076401 7.256101 2.482899 5.576972 5.951998 0.000000 7.166558 6.956280 3.437817 2.175356 4.873581 4.630718 2.718074 4.083728 3.905576 1.088969 3.425400 2.146087 6.352665 8.424212 5.581349 2.480148 4.797284 4.995124 0.000000 7.552254 8.033431 3.428982 3.908363 5.842813 4.638794 5.339941 6.143335 2.145704 3.401397 1.089101 2.170922 7.122092 9.370788 4.801991 5.946985 7.218102 2.492488 4.307500 0.000000 8.260808 8.384988 3.906199 3.429082 6.134721 5.336302 4.641757 5.846690 3.400191 2.145679 2.170519 1.089434 7.611096 9.841438 5.951022 4.797225 6.778465 4.307612 2.491255 2.471534 0.000000 3.194082 1.011670 4.674325 4.832675 2.602229 3.659796 4.048880 2.885444 5.909558 6.156573 6.981289 7.087718 2.114110 2.133437 4.072394 4.682321 2.706237 6.157750 6.573708 7.937806 8.100000 0.000000 3.566539 2.132125 6.817404 7.040111 4.448725 5.592555 6.115409 4.785321 8.046172 8.418373 9.218994 9.385059 3.227482 1.102106 5.765541 6.646656 4.230246 8.152400 8.794887 10.160822 10.421497 2.526965 0.000000 3.537957 2.134469 6.533639 7.041968 4.438535 5.245624 6.420469 5.164399 7.560981 8.417601 8.801841 9.186399 3.213947 1.102145 5.155180 7.137110 4.957240 7.482542 8.959747 9.636672 10.240115 2.521699 1.796294 0.000000 2.361979 2.132713 6.332899 6.873539 4.068120 4.950096 6.217902 4.870101 7.400731 8.303435 8.688509 9.091613 2.581810 1.109977 4.828683 6.965182 4.625942 7.306568 8.862728 9.540622 10.171282 3.025299 1.787482 1.786977 0.000000 2.0431133 0.3517902 0.3163746 -9.91852 -9.91683 -9.91244 -9.91070 -9.90981 -9.90861 -9.90816 -9.90794 -9.90734 -0.96734 -0.83784 -0.80790 -0.76110 -0.71157 -0.69030 -0.66503 -0.63900 -0.57791 -0.56645 -0.54865 -0.53138 -0.49039 -0.46921 -0.45933 -0.42331 -0.41042 -0.40601 -0.39975 -0.38554 -0.37956 -0.37459 -0.35922 -0.35592 -0.34085 -0.33931 -0.32847 -0.30606 -0.29922 -0.29704 -0.26340 -0.23095 -0.21536 -0.20800 -0.19786 -0.07424 -0.04953 -0.01716 -0.00226 0.05071 0.06292 0.09725 0.10367 0.10887 0.11616 0.12876 0.13175 0.13272 0.13624 0.14605 0.15770 0.16413 0.17724 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85926 0.96996 0.84184 1.27466 1.05178 1.08696 0.40648 0.29312 0.31352 1.15918 0.83122 0.82626 0.69394 0.95354 1.09132 1.06102 0.12126 0.35622 0.29264 1.17432 0.81380 0.75666 0.42240 0.92732 0.91925 0.77661 -0.07853 -0.27508 0.19673 1.17433 0.81383 0.75729 0.42894 0.92704 0.91816 0.77641 -0.08108 -0.27885 0.18925 1.17430 0.81391 0.75516 0.41446 0.91341 0.92323 0.79246 -0.08961 -0.22963 0.20866 1.17434 0.81387 0.75037 0.58679 0.91907 0.94857 0.76235 0.15278 0.24275 0.23334 1.17435 0.81397 0.75351 0.53222 0.93108 0.93316 0.76477 0.09347 0.17258 0.23831 1.17435 0.81400 0.74996 0.54643 0.94517 0.91420 0.77399 0.15210 0.10269 0.24406 1.17435 0.81399 0.75465 0.53088 0.93032 0.93457 0.76405 0.08426 0.18631 0.24059 1.17435 0.81399 0.75434 0.52761 0.91830 0.94414 0.76709 0.06767 0.19462 0.24385 1.17438 0.81411 0.75501 0.51976 0.94091 0.92001 0.76166 0.06525 0.05327 0.23902 1.17438 0.81412 0.75499 0.52178 0.94740 0.91365 0.76114 0.14354 -0.02458 0.23362 1.17446 0.81392 0.78951 0.25550 0.91203 0.80548 0.80458 0.10689 0.12032 0.10222 1.17424 0.81447 0.73056 0.69438 0.76842 0.95527 0.96549 0.07839 0.21127 0.22000 0.51498 0.21965 0.51872 0.23938 0.51793 0.22595 0.51873 0.23525 0.51920 0.23843 0.51888 0.24747 0.51887 0.24856 0.49909 0.18577 0.51301 0.26092 0.51287 0.26064 0.49989 0.22469 0.6859 2.4197 2.8256 3.7828 -68.6929 -74.4826 -87.3963 -7.7641 -8.5899 -3.8536 8.1643 2.3747 -10.5390 -7.7641 -8.5899 -3.8536 13.1004 -7.6426 15.7741 21.1760 19.0701 38.8198 -0.0757 0.0791 6.6405 2.1295 -3280.1858 -583.6598 -208.0000 -68.8585 -101.5352 -9.3038 -1.6629 -44.9514 20.8537 -706.2816 -704.8676 -152.3993 -23.2956 -17.2548 -13.7835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327040 0.000000 4.269998 4.914553 0.000000 5.131453 5.174171 1.449778 0.000000 2.433121 2.463572 2.468516 2.865791 0.000000 2.845358 3.703638 1.429636 2.482117 1.400423 0.000000 4.882531 4.330282 2.480116 1.434197 2.460771 2.831893 0.000000 3.731770 2.945897 2.848123 2.461982 1.438137 2.448414 1.394314 0.000000 5.173846 6.185247 1.435253 2.485563 3.787334 2.504894 3.787319 4.283160 0.000000 6.528579 6.584840 2.485603 1.433515 4.299002 3.786302 2.511484 3.782661 2.842276 0.000000 6.531418 7.369055 2.460779 2.851056 4.929283 3.776467 4.284798 5.123979 1.396395 2.454885 0.000000 7.116568 7.541193 2.850924 2.459118 5.136060 4.280312 3.782280 4.921033 2.453281 1.397152 1.432495 0.000000 1.272588 1.388933 3.822802 4.374075 1.509401 2.485374 3.864516 2.596827 4.988289 5.806658 6.248749 6.595065 0.000000 2.841854 1.466641 6.266716 6.624132 3.844850 4.964431 5.791377 4.402585 7.461628 8.041687 8.706977 8.963156 2.497280 0.000000 2.479291 3.982674 2.198982 3.482693 2.146172 1.095942 3.927428 3.433712 2.758749 4.679721 4.148329 4.940308 2.634471 5.021837 0.000000 5.850221 5.001711 3.471297 2.185717 3.456275 3.928246 1.096479 2.163579 4.666735 2.740581 4.925311 4.130892 4.756929 6.426503 5.023666 0.000000 4.080809 2.674329 3.943981 3.446341 2.207804 3.444894 2.149168 1.096695 5.378808 4.658201 6.190110 5.887952 2.846801 4.024118 4.340543 2.472762 0.000000 4.993302 6.368739 2.186264 3.475137 4.127648 2.731996 4.662839 4.918539 1.096294 3.938565 2.169002 3.451679 5.074981 7.514603 2.529381 5.619618 6.000292 0.000000 7.283914 7.046059 3.476509 2.187034 4.939193 4.665281 2.743223 4.131434 3.938906 1.096631 3.452446 2.168669 6.437629 8.512109 5.633049 2.514793 4.819278 5.035194 0.000000 7.308803 8.326575 3.455220 3.946324 5.906204 4.666823 5.380141 6.194932 2.165387 3.439926 1.095360 2.190486 7.151827 9.621485 4.857745 6.002879 7.269020 2.503517 4.348567 0.000000 8.211400 8.592883 3.946441 3.453428 6.207785 5.375891 4.673403 5.899704 3.438650 2.165624 2.190495 1.095599 7.678078 10.025797 6.018485 4.839680 6.814991 4.348606 2.501560 2.511822 0.000000 3.228489 1.019612 4.958049 4.940220 2.601784 3.952297 3.899158 2.572080 6.316072 6.286062 7.378900 7.365597 2.086928 2.149380 4.459691 4.401339 2.035208 6.656687 6.609673 8.391269 8.371045 0.000000 3.632220 2.132768 6.945009 7.169265 4.483497 5.696135 6.204275 4.822771 8.196998 8.564619 9.402847 9.566295 3.243048 1.105820 5.835494 6.717442 4.248401 8.310780 8.946800 10.350121 10.609853 2.562235 0.000000 3.562271 2.135171 6.812161 7.150054 4.464738 5.543684 6.313526 4.968188 7.984710 8.541721 9.214165 9.462210 3.209909 1.106217 5.588002 6.910189 4.571103 8.029076 8.990745 10.118315 10.512315 2.543368 1.800222 0.000000 2.344596 2.080644 6.322417 6.896937 4.033114 4.930869 6.247989 4.880070 7.385362 8.330342 8.703373 9.122959 2.534351 1.101625 4.757029 7.002866 4.695276 7.285457 8.912969 9.544414 10.208702 3.000065 1.798210 1.794409 0.000000 2.0822516 0.3497740 0.3017907 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5197 LenP2D= 17841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.73D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.846469156207 -592.807160925984 0.039308230223 -592.992745776025 -0.185584850041 -593.014053065749 -0.021307289724 -593.083481061729 -0.069427995980 -593.087219827264 -0.003738765535 -593.087616732908 -0.000396905644 -593.087708247162 -0.000091514254 -593.087711830721 -0.000003583559 -593.087693932005 0.000017898716 -593.087693592846 0.000000339159 -593.087694184405 -0.000000591559 -593.087694230210 -0.000000045805 -593.087694240474 -0.000000010264 -593.087694241305 -0.000000000831 -593.087694241365 -0.000000000061 -593.087694241378 -0.000000000013 -593.087694241 17 5.906837204077e+02 -2.973670554958e+03 9.934387680539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69840702e-01 9.51995314e-01 1.11167326e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020519462 -0.049433953 -0.044679475 -0.014942753 -0.004818064 -0.004908183 -0.005543702 -0.016819279 0.001900040 0.004780833 0.016633540 -0.001905213 -0.014252148 0.006012328 -0.001400004 0.014103992 -0.009539484 0.000921410 0.016057211 0.003984176 0.000654635 -0.013677095 -0.000390523 0.001456684 -0.015441175 -0.004087434 -0.000677208 -0.011765180 0.010796420 -0.002871290 0.016572675 0.000912795 0.001340931 0.014364233 -0.008839629 0.002807495 0.014822307 0.043034082 0.041668370 -0.000216508 -0.001261646 -0.002675757 -0.001717761 -0.002034876 0.000036151 0.001189048 0.004496922 -0.000922072 -0.002567927 0.003046878 -0.000807762 -0.001027212 -0.004359888 0.000618271 0.001627791 0.004798473 -0.000625899 0.002469869 -0.003643358 0.000759708 0.003904674 0.001959475 0.000069064 0.007850625 0.003829864 0.003494687 -0.001819784 0.002280301 0.000480567 -0.000785426 -0.000215442 0.002626610 0.006532873 0.003658325 0.002638239 0.049433953 0.012623854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.098555370212 -593.098623116811 -0.000067746599 -593.098622587781 0.000000529030 -593.098623457486 -0.000000869705 -593.098623614583 -0.000000157097 -593.098623655544 -0.000000040961 -593.098623656595 -0.000000001051 -593.098623656662 -0.000000000067 -593.098623656669 -0.000000000006 -593.098623657 9 5.900879105356e+02 -2.959478658566e+03 9.866898155501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13251 0.85921 0.97087 0.86308 1.29330 1.03547 1.04931 0.45314 0.24382 0.38894 1.15915 0.83121 0.82261 0.70771 0.95481 0.99429 1.16015 0.11266 0.19175 0.46237 1.17435 0.81381 0.75493 0.44957 0.92741 0.91187 0.76927 -0.09372 -0.28757 0.21309 1.17437 0.81385 0.75745 0.44042 0.92494 0.91324 0.76515 -0.08420 -0.30356 0.20410 1.17435 0.81392 0.75267 0.46280 0.90241 0.91596 0.78717 -0.06600 -0.27441 0.23145 1.17437 0.81386 0.75103 0.61411 0.91825 0.96034 0.73251 0.13539 0.23412 0.22199 1.17438 0.81399 0.75142 0.55577 0.92134 0.93333 0.75943 0.11369 0.16413 0.24845 1.17437 0.81402 0.74758 0.56468 0.93358 0.91352 0.76773 0.12979 0.06352 0.25449 1.17439 0.81401 0.75437 0.55216 0.92221 0.93603 0.75111 0.07964 0.17851 0.24473 1.17438 0.81402 0.75314 0.54751 0.91313 0.94072 0.75868 0.06183 0.19350 0.25098 1.17441 0.81415 0.75491 0.53154 0.93334 0.91879 0.75208 0.06886 0.04583 0.24606 1.17442 0.81415 0.75551 0.53256 0.94229 0.91066 0.74874 0.13899 -0.02527 0.24430 1.17453 0.81399 0.78890 0.24299 0.89621 0.84517 0.74589 0.09352 0.06194 0.16656 1.17423 0.81445 0.73159 0.69657 0.76945 0.97408 0.94880 0.07847 0.22144 0.20234 0.50860 0.20763 0.51553 0.24745 0.51785 0.27370 0.51510 0.23866 0.51569 0.24459 0.51569 0.25341 0.51580 0.25451 0.49821 0.19478 0.51117 0.26314 0.51101 0.26350 0.50242 0.21843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C H H H H H H H H H H H -0.289645 -0.396708 0.366992 0.394247 0.299672 -0.555976 -0.435928 -0.363274 -0.407147 -0.407911 -0.239970 -0.236355 0.170292 -0.611407 0.283767 0.237019 0.208452 0.246236 0.239712 0.230901 0.229689 0.307011 0.225689 0.225489 0.279154 0.00000 2.52207138e-01 1.41427395e+00 4.12182372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6410 3.5947 1.0477 3.7988 -65.5567 -76.2157 -86.8897 -12.0327 -3.6585 -1.0466 10.6640 0.0050 -10.6689 -12.0327 -3.6585 -1.0466 0.1109 10.4547 -8.5005 27.2197 33.6293 11.5717 -6.3737 -2.3259 -0.3508 -0.7876 -3311.1810 -661.8629 -113.9500 -112.6847 -12.9810 -40.0765 -6.3123 27.8080 3.8303 -747.9093 -704.5279 -152.0325 -4.0792 3.2377 0.3661 0 -593.0986237 9.49E-9 4.305E-5 7.9283962,0.0037017,-7.9320978,-8.9459874,-2.7199758,-0.778153 C01 [X(C12H11N1O1)] 0.2522071 1.4142739 0.4121824 @ -0.000021121 -0.000085671 -0.000026799 -0.000069486 -0.000104120 0.000087336 -0.000033985 -0.000082767 -0.000004737 -0.000008244 0.000090800 0.000001398 0.000071958 0.000015425 0.000045366 0.000016710 0.000023076 -0.000029073 0.000105308 -0.000011434 0.000031703 -0.000070588 -0.000061218 -0.000034645 -0.000019781 0.000010412 0.000006942 -0.000014722 -0.000002663 -0.000013066 0.000007482 0.000015158 -0.000010392 0.000005642 -0.000016091 0.000016372 -0.000087065 0.000197232 0.000015237 0.000011952 -0.000009602 -0.000000937 0.000007696 -0.000001129 -0.000007166 -0.000013324 0.000006552 0.000000824 0.000022739 0.000023097 0.000018081 0.000001474 -0.000004060 -0.000006637 0.000001008 0.000004500 0.000006522 0.000004186 -0.000003005 -0.000007671 0.000003037 -0.000001998 -0.000000034 0.000062993 -0.000009041 -0.000060487 -0.000004942 0.000014462 0.000002743 0.000003646 -0.000003371 -0.000016863 0.000017428 -0.000004544 -0.000014017 174.13449999999995 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264950 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13385.inp" -scrdir="/scratch/" chk=000264950-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 000264950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000044 0.008440 0.002699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.026919e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.6023027628 162 380 162 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327040 0.000000 4.269998 4.914553 0.000000 5.131452 5.174170 1.449777 0.000000 2.433122 2.463572 2.468516 2.865790 0.000000 2.845358 3.703638 1.429636 2.482117 1.400423 0.000000 4.882532 4.330281 2.480117 1.434197 2.460771 2.831893 0.000000 3.731770 2.945896 2.848123 2.461982 1.438136 2.448414 1.394315 0.000000 5.173846 6.185247 1.435253 2.485563 3.787334 2.504894 3.787320 4.283161 0.000000 6.528580 6.584840 2.485603 1.433516 4.299002 3.786302 2.511484 3.782661 2.842277 0.000000 6.531418 7.369054 2.460779 2.851056 4.929283 3.776466 4.284798 5.123979 1.396395 2.454885 0.000000 7.116568 7.541193 2.850924 2.459118 5.136059 4.280312 3.782280 4.921033 2.453281 1.397152 1.432495 0.000000 1.272588 1.388932 3.822803 4.374075 1.509401 2.485374 3.864516 2.596827 4.988289 5.806658 6.248749 6.595066 0.000000 2.841853 1.466641 6.266716 6.624131 3.844850 4.964430 5.791376 4.402584 7.461628 8.041687 8.706976 8.963156 2.497280 0.000000 2.479291 3.982673 2.198983 3.482693 2.146173 1.095943 3.927429 3.433712 2.758750 4.679722 4.148329 4.940308 2.634471 5.021837 0.000000 5.850221 5.001710 3.471297 2.185717 3.456274 3.928246 1.096479 2.163580 4.666735 2.740581 4.925311 4.130893 4.756930 6.426502 5.023666 0.000000 4.080810 2.674329 3.943982 3.446341 2.207804 3.444894 2.149168 1.096695 5.378808 4.658202 6.190110 5.887952 2.846801 4.024117 4.340543 2.472762 0.000000 4.993302 6.368739 2.186264 3.475137 4.127648 2.731996 4.662839 4.918539 1.096294 3.938565 2.169002 3.451679 5.074982 7.514603 2.529382 5.619618 6.000292 0.000000 7.283915 7.046059 3.476509 2.187035 4.939193 4.665281 2.743223 4.131435 3.938906 1.096630 3.452446 2.168669 6.437629 8.512109 5.633049 2.514793 4.819278 5.035194 0.000000 7.308804 8.326575 3.455220 3.946324 5.906204 4.666823 5.380141 6.194932 2.165387 3.439927 1.095361 2.190486 7.151827 9.621484 4.857746 6.002879 7.269021 2.503517 4.348568 0.000000 8.211401 8.592882 3.946441 3.453428 6.207784 5.375890 4.673403 5.899705 3.438650 2.165624 2.190494 1.095599 7.678079 10.025797 6.018485 4.839680 6.814992 4.348605 2.501561 2.511821 0.000000 3.228490 1.019613 4.958050 4.940220 2.601784 3.952297 3.899158 2.572080 6.316073 6.286062 7.378900 7.365597 2.086928 2.149379 4.459691 4.401339 2.035209 6.656688 6.609673 8.391269 8.371045 0.000000 3.632219 2.132768 6.945009 7.169265 4.483497 5.696135 6.204275 4.822770 8.196998 8.564619 9.402846 9.566295 3.243047 1.105820 5.835494 6.717442 4.248401 8.310780 8.946800 10.350121 10.609853 2.562235 0.000000 3.562271 2.135172 6.812162 7.150054 4.464738 5.543685 6.313526 4.968189 7.984710 8.541721 9.214166 9.462211 3.209909 1.106217 5.588002 6.910189 4.571103 8.029076 8.990746 10.118315 10.512316 2.543368 1.800221 0.000000 2.344596 2.080644 6.322417 6.896936 4.033115 4.930869 6.247989 4.880070 7.385363 8.330343 8.703373 9.122959 2.534351 1.101625 4.757029 7.002866 4.695276 7.285457 8.912969 9.544415 10.208703 3.000065 1.798209 1.794408 0.000000 C12H11NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,4,3,5,13,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s4;s9;s10s11;s1s2s5;s2;s6;s7;s8;s9;s10;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0822515 0.3497740 0.3017907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5197 LenP2D= 17841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.73D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.862814138488 -592.763992032146 0.098822106342 -592.993061957035 -0.229069924889 -593.056441654449 -0.063379697414 -593.094312063299 -0.037870408850 -593.098240783112 -0.003928719813 -593.098512214851 -0.000271431738 -593.098623233435 -0.000111018584 -593.098629286164 -0.000006052729 -593.098621310707 0.000007975457 -593.098620376710 0.000000933997 -593.098621683429 -0.000001306719 -593.098621653898 0.000000029531 -593.098621708072 -0.000000054175 -593.098621711414 -0.000000003341 -593.098621711507 -0.000000000093 -593.098621711549 -0.000000000042 -593.098621711536 0.000000000012 -593.098621712 18 5.900879212884e+02 -2.959478684789e+03 9.866898390268e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.10D-15 1.28D-09 XBig12= 6.21D+02 1.51D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.10D-15 1.28D-09 XBig12= 1.27D+02 1.80D+00. 75 vectors produced by pass 2 Test12= 7.10D-15 1.28D-09 XBig12= 5.61D-01 1.03D-01. 75 vectors produced by pass 3 Test12= 7.10D-15 1.28D-09 XBig12= 2.13D-04 1.61D-03. 52 vectors produced by pass 4 Test12= 7.10D-15 1.28D-09 XBig12= 5.92D-08 3.04D-05. 11 vectors produced by pass 5 Test12= 7.10D-15 1.28D-09 XBig12= 6.26D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 1.28D-09 XBig12= 1.41D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.404 -11.691 141.335 1.129 -0.392 60.803 447.736 -30.231 331.761 6.413 2.942 92.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT975.800S Mon Mar 5 19:26:39 2018 -18.72581 -14.02791 -9.99862 -9.92568 -9.92506 -9.92377 -9.92335 -9.92079 -9.91653 -9.91501 -9.91367 -9.91361 -9.91256 -9.91100 -0.93926 -0.83993 -0.80220 -0.75576 -0.70957 -0.68886 -0.66175 -0.64242 -0.57598 -0.56778 -0.54455 -0.53314 -0.49058 -0.46768 -0.45930 -0.42274 -0.41093 -0.40474 -0.40104 -0.38132 -0.37601 -0.37406 -0.36009 -0.35534 -0.34382 -0.33679 -0.32676 -0.30847 -0.29628 -0.29226 -0.26248 -0.22984 -0.21342 -0.20464 -0.19830 -0.08338 -0.06269 -0.01986 -0.00116 0.04941 0.06252 0.09658 0.10324 0.10595 0.11687 0.12496 0.12686 0.13099 0.13335 0.14799 0.16525 0.17488 0.17785 0.18635 0.20532 0.21028 0.21851 0.22332 0.23303 0.24485 0.25091 0.25791 0.25991 0.27333 0.28434 0.29139 0.29955 0.30956 0.32953 0.33373 0.34155 0.34995 0.35360 0.36011 0.36288 0.36631 0.38028 0.38395 0.38850 0.39815 0.40675 0.41160 0.41661 0.42283 0.43292 0.44866 0.45994 0.46606 0.47954 0.48460 0.51583 0.52722 0.53861 0.55635 0.56895 0.58186 0.60370 0.61490 0.62981 0.64222 0.67389 0.70065 0.73259 0.75835 0.77322 0.78801 0.81179 0.83297 0.83873 0.88960 0.89704 0.91409 0.93587 0.95591 0.97354 0.98404 1.00892 1.02063 1.05128 1.06040 1.07240 1.08402 1.12722 1.13937 1.16170 1.18657 1.21379 1.22566 1.28976 1.35605 1.37259 1.42516 1.45832 1.69927 22.25169 22.45648 22.51516 22.54587 22.56248 22.57337 22.61573 22.67638 22.68694 22.74724 22.75808 22.78828 31.47751 41.56784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C H H H H H H H H H H H -0.289646 -0.396702 0.366999 0.394256 0.299684 -0.555978 -0.435941 -0.363286 -0.407150 -0.407921 -0.239975 -0.236350 0.170299 -0.611438 0.283771 0.237021 0.208454 0.246237 0.239716 0.230903 0.229686 0.307009 0.225698 0.225496 0.279159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.289646 -0.089693 0.366999 0.394256 0.299684 -0.272207 -0.198920 -0.154832 -0.160913 -0.168206 -0.009073 -0.006663 0.170299 0.118914 0.00000 2.46720776e-01 1.41391451e+00 4.16751921e-01 2.39403614e+02 -1.16910693e+01 1.41335375e+02 1.12896779e+00 -3.92265347e-01 6.08032048e+01 -0.0004 0.0006 0.0007 6.1364 12.1576 15.0235 35.8233 77.7034 105.3356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8104 77.6315 105.3311 121.0865 162.4854 184.7292 251.7714 282.4235 309.3566 360.3671 395.9399 469.0089 484.1319 513.1566 517.0060 556.9116 578.1908 630.0581 632.8193 718.0829 760.1861 766.6807 769.3843 790.4532 825.4372 860.0736 882.4606 936.4969 947.7332 961.4575 978.6775 995.8961 1018.4509 1027.8563 1119.0112 1122.3777 1133.1492 1147.8362 1169.0079 1174.5330 1218.4965 1238.9706 1274.2666 1284.7591 1350.1826 1410.6423 1416.3226 1424.1883 1435.0288 1451.3167 1467.1709 1488.8188 1510.8868 1520.4067 1573.6318 1599.1156 1605.9508 1641.7488 2976.4920 3054.9321 3109.9142 3117.2244 3122.0612 3129.6001 3141.1635 3145.0166 3145.6211 3163.7885 3571.9444 4.1439 3.5924 1.1513 3.8111 3.8606 3.5874 4.9932 5.1673 4.5676 4.7254 3.1541 3.6886 2.7046 6.2022 4.3319 1.2184 6.3261 4.7760 4.4857 2.3660 4.2915 4.2796 1.6941 2.7116 1.4684 4.1320 1.6034 4.5338 1.4266 1.4733 1.4423 1.3542 2.9702 2.5056 1.8158 1.3935 1.6685 1.8089 1.2555 1.1039 1.8018 1.9652 1.7395 2.0549 1.8794 5.5375 1.1999 2.7435 4.2372 1.5252 1.8175 1.0476 2.6923 1.7928 7.1296 6.4539 6.1386 6.9667 1.0350 1.1023 1.0978 1.0859 1.0861 1.0885 1.0957 1.0950 1.0932 1.1005 1.0771 0.0031 0.0128 0.0075 0.0329 0.0601 0.0721 0.1865 0.2428 0.2575 0.3616 0.2913 0.4781 0.3735 0.9623 0.6822 0.2226 1.2460 1.1170 1.0584 0.7188 1.4611 1.4821 0.5909 0.9982 0.5895 1.8008 0.7357 2.3428 0.7550 0.8024 0.8139 0.7913 1.8152 1.5597 1.3397 1.0343 1.2623 1.4042 1.0109 0.8973 1.5762 1.7773 1.6642 1.9984 2.0186 6.4923 1.4182 3.2786 5.1410 1.8928 2.3051 1.3681 3.6211 2.4418 10.4022 9.7238 9.3279 11.0635 5.4028 6.0612 6.2558 6.2170 6.2374 6.2813 6.3700 6.3813 6.3734 6.4900 8.0968 7.8092 0.4946 0.6644 2.9227 0.7358 1.2559 2.9789 4.3921 4.0514 16.0552 0.2661 6.5728 31.2219 4.5125 3.1014 101.7038 5.0562 1.2310 1.8121 3.4629 2.5711 3.8160 67.3747 0.9900 56.0812 6.3805 11.1499 7.6643 7.0361 2.4693 15.2785 0.2277 0.3670 8.5732 3.4180 1.8804 51.6347 12.3832 8.1854 3.0562 89.7254 12.2578 6.7263 85.0652 2.9581 3.5485 36.5049 1.1959 2.5984 86.1434 39.8971 16.7847 64.8319 137.5624 29.8220 61.6105 56.2966 5.6248 95.2727 38.5015 1.5746 8.7893 2.9379 0.3125 18.1097 35.6412 3.8221 34.0765 13.8029 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.05 0.27 -0.04 0.03 -0.17 0.00 0.00 -0.01 0.01 0.00 0.04 0.00 0.02 0.08 0.00 0.01 0.02 0.01 0.01 0.13 0.01 0.02 0.14 0.00 -0.01 -0.10 0.01 0.00 0.01 0.00 -0.01 -0.13 0.01 -0.01 -0.08 0.00 0.00 0.07 -0.04 0.00 -0.24 -0.01 0.01 -0.01 0.01 0.02 0.18 0.02 0.04 0.21 0.00 -0.01 -0.14 0.01 0.00 0.05 0.00 -0.02 -0.20 0.01 -0.02 -0.10 -0.10 0.10 -0.36 0.02 -0.20 -0.46 -0.15 0.25 -0.31 0.02 -0.08 0.02 -0.01 -0.04 0.16 0.01 0.03 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.01 -0.14 0.00 0.00 -0.19 0.00 0.01 -0.04 0.01 0.01 -0.10 -0.01 0.00 -0.12 0.00 0.00 0.15 -0.01 0.00 0.05 -0.01 0.00 0.19 0.00 0.00 -0.02 0.02 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