Gaussian 09 GINC-KIMIK2106 CBGUSER 000017096 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12971.inp" -scrdir="/scratch/" chk=000017096.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017096 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 3 4 7 5 8 6 9 10 11 14 15 16 12 17 18 19 20 13 21 22 23 24 13 25 26 1.3465 1.3528 1.4013 1.3875 1.4993 1.4106 1.4052 1.3802 1.4919 1.3921 1.4935 1.096 1.0914 1.0959 1.3919 1.0865 1.0957 1.0958 1.0923 1.3971 1.0885 1.0961 1.0947 1.0946 1.3893 1.0858 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 3 3 4 2 2 5 2 2 6 1 1 3 1 1 4 2 2 2 14 14 15 3 3 12 4 4 4 18 18 19 5 5 13 6 6 6 22 22 23 8 8 13 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 4 7 7 5 8 8 6 9 9 3 10 10 4 11 11 14 15 16 15 16 16 12 17 17 18 19 20 19 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 118.2204 120.2046 121.2087 118.5866 118.0872 121.5808 120.332 117.5327 121.3555 121.1117 121.8439 120.089 118.0671 124.1111 115.5035 120.3853 109.9482 115.6304 109.9352 105.948 109.1081 106.0186 120.3915 122.1281 117.4804 110.3906 110.3788 114.5415 109.7077 105.7723 105.8233 121.613 119.8 118.5869 110.5186 111.0037 111.0148 107.0055 107.008 110.136 119.5805 120.2158 120.2037 120.0159 119.9087 120.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 2 6 6 6 1 1 3 3 1 1 1 4 4 4 3 3 17 17 5 5 21 21 8 8 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 5 5 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 10 4 11 5 8 5 8 6 9 6 9 14 15 16 14 15 16 1 10 1 10 12 17 12 17 1 11 1 11 18 19 20 18 19 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 12 26 12 26 10 26 10 26 0.0095 179.9952 0.0001 179.9705 0.009 -180.0 -179.9102 0.0807 -0.0001 179.9459 179.9212 -0.1327 59.7642 179.6541 -60.3735 -120.1563 -0.2664 119.706 -0.0141 180.0 179.9948 0.0089 179.9999 0.0261 -0.0093 -179.9832 -0.0048 -179.9738 -179.951 0.08 -60.4458 61.0118 -179.6883 119.4983 -119.0441 0.2558 -179.9952 0.0061 -0.009 179.9923 -0.0952 118.4721 -118.6726 179.8763 -61.5564 61.2989 0.0095 -179.9986 179.9845 -0.0236 0.0094 179.9998 -179.9918 -0.0014 -0.0094 -179.9999 179.9987 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5206 LenP2D= 18211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.61D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00775 0.00852 0.00873 0.01593 0.01688 0.01715 0.02040 0.02062 0.02103 0.02121 0.02150 0.02156 0.02182 0.02194 0.02214 0.02251 0.02338 0.07048 0.07083 0.07155 0.07185 0.07305 0.07516 0.13053 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16049 0.16158 0.16871 0.21929 0.22419 0.23187 0.24917 0.25000 0.25000 0.25038 0.25193 0.27989 0.32652 0.33242 0.33557 0.34060 0.34128 0.34142 0.34159 0.34178 0.34270 0.34286 0.34492 0.34997 0.35164 0.35235 0.35267 0.35331 0.35835 0.41322 0.42123 0.44233 0.45316 0.45961 0.47136 0.47180 0.50204 0.52704 0.54672 RFO step: Lambda=-5.35988532D-06. 1 2 0.00107061 0.00000069 0.00000052 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.61938 2.55137 2.73031 2.66499 2.86865 2.73446 2.70983 2.74380 2.87601 2.70512 2.87016 2.09140 2.07820 2.09150 2.64197 2.06982 2.09107 2.09119 2.07870 2.63994 2.06827 2.07956 2.09146 2.09141 2.70320 2.07108 2.07079 2.07014 2.07504 2.07814 2.13000 2.06121 2.15552 2.06646 2.07397 2.11382 2.09539 2.13650 2.05753 2.08916 2.14951 2.01103 2.12265 1.93775 1.95984 1.93778 1.88016 1.86413 1.88019 2.10977 2.08833 2.08508 1.94684 1.94678 1.95055 1.86805 1.87364 1.87359 2.10364 2.04951 2.13004 1.89029 1.95297 1.95308 1.89709 1.89728 1.87185 2.10189 2.09336 2.08793 2.09545 2.09746 2.09028 -0.00033 3.14131 0.00004 3.14153 0.00042 -3.14104 -3.14129 0.00044 -0.00069 3.14113 3.14102 -0.00034 1.03175 3.13781 -1.03925 -2.10996 -0.00390 2.10222 0.00010 -3.14154 3.14157 -0.00008 3.14147 0.00007 0.00001 -3.14139 0.00048 -3.14100 -3.14134 0.00036 -1.03987 1.04809 -3.13753 2.10196 -2.09326 0.00430 -3.14156 0.00000 0.00008 -3.14155 -0.00141 2.08934 -2.09246 3.14008 -1.05236 1.04903 0.00005 -3.14151 3.14145 -0.00011 -0.00002 3.14157 -3.14157 0.00002 -0.00005 3.14155 3.14151 -0.00008 0.00061 -0.00019 0.00031 -0.00062 0.00009 -0.00094 0.00006 0.00027 -0.00022 -0.00021 0.00002 -0.00008 -0.00008 -0.00008 0.00007 -0.00016 -0.00008 -0.00008 -0.00016 -0.00001 -0.00001 -0.00010 -0.00009 -0.00009 -0.00012 -0.00008 -0.00010 0.00006 0.00015 0.00023 -0.00038 0.00007 -0.00009 0.00001 -0.00006 -0.00002 0.00008 -0.00010 -0.00016 0.00026 -0.00012 0.00020 -0.00008 -0.00005 0.00021 -0.00005 -0.00012 0.00012 -0.00012 -0.00010 0.00018 -0.00008 -0.00012 -0.00012 0.00023 0.00014 -0.00006 -0.00006 -0.00005 -0.00005 0.00010 0.00019 -0.00003 -0.00003 -0.00012 -0.00012 0.00009 0.00000 0.00007 -0.00008 -0.00013 0.00018 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00055 0.00013 -0.00064 0.00007 -0.00084 -0.00004 0.00070 0.00032 0.00008 0.00001 -0.00007 -0.00016 -0.00007 -0.00034 0.00008 -0.00003 -0.00002 -0.00026 -0.00025 -0.00005 -0.00008 -0.00004 -0.00004 0.00006 -0.00004 -0.00003 -0.00015 0.00002 -0.00058 0.00056 0.00014 0.00006 -0.00021 -0.00009 0.00040 -0.00031 0.00005 -0.00041 0.00037 0.00003 -0.00015 0.00012 -0.00011 0.00010 -0.00013 0.00021 -0.00027 0.00021 0.00008 -0.00060 0.00052 -0.00006 -0.00007 0.00011 -0.00029 0.00016 0.00016 -0.00014 -0.00095 0.00109 -0.00005 -0.00005 -0.00005 0.00027 0.00027 -0.00037 0.00008 0.00024 -0.00032 -0.00018 0.00060 -0.00042 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00022 0.00003 0.00027 -0.00019 0.00006 0.00030 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00021 -0.00026 -0.00003 0.00021 -0.00026 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00031 -0.00024 0.00002 0.00030 -0.00025 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00117 -0.00018 0.00086 -0.00124 0.00029 -0.00199 0.00027 0.00061 -0.00077 -0.00040 0.00012 -0.00018 -0.00011 -0.00018 0.00032 -0.00047 -0.00017 -0.00018 -0.00033 0.00005 0.00002 -0.00026 -0.00019 -0.00020 -0.00006 -0.00018 -0.00026 0.00041 0.00043 0.00132 -0.00175 0.00012 -0.00006 -0.00007 -0.00015 -0.00027 0.00043 -0.00035 -0.00055 0.00091 -0.00045 0.00098 -0.00052 -0.00012 0.00088 -0.00011 -0.00099 0.00129 -0.00096 -0.00045 0.00118 -0.00073 -0.00075 -0.00076 0.00126 0.00090 -0.00033 -0.00031 -0.00030 -0.00017 0.00048 0.00088 0.00000 -0.00003 -0.00093 -0.00095 0.00095 0.00028 0.00029 -0.00057 -0.00037 0.00079 -0.00042 -0.00001 0.00002 0.00002 0.00009 -0.00003 0.00001 -0.00006 -0.00003 0.00004 -0.00001 0.00008 0.00002 0.00118 0.00042 -0.00028 0.00114 0.00039 -0.00032 0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00006 0.00002 -0.00004 -0.00011 0.00001 -0.00006 -0.00020 -0.00008 -0.00012 -0.00025 -0.00013 -0.00017 -0.00002 -0.00001 0.00000 0.00001 0.00011 -0.00047 0.00073 0.00018 -0.00040 0.00080 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00173 -0.00073 0.00100 -0.00189 0.00036 -0.00283 0.00023 0.00131 -0.00045 -0.00032 0.00013 -0.00024 -0.00026 -0.00025 -0.00002 -0.00040 -0.00020 -0.00020 -0.00059 -0.00020 -0.00004 -0.00034 -0.00023 -0.00024 0.00000 -0.00023 -0.00029 0.00026 0.00045 0.00074 -0.00119 0.00027 0.00001 -0.00027 -0.00024 0.00012 0.00012 -0.00031 -0.00097 0.00127 -0.00042 0.00082 -0.00040 -0.00024 0.00098 -0.00024 -0.00078 0.00102 -0.00076 -0.00037 0.00058 -0.00021 -0.00081 -0.00083 0.00137 0.00061 -0.00017 -0.00014 -0.00045 -0.00112 0.00157 0.00083 -0.00005 -0.00008 -0.00066 -0.00068 0.00058 0.00037 0.00052 -0.00089 -0.00055 0.00138 -0.00083 0.00001 0.00002 0.00001 0.00007 -0.00004 -0.00002 -0.00005 -0.00003 0.00006 0.00001 0.00007 0.00002 0.00096 0.00046 -0.00001 0.00095 0.00045 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00005 -0.00011 0.00000 -0.00006 0.00001 -0.00034 -0.00015 -0.00005 -0.00039 -0.00020 -0.00002 0.00000 0.00000 0.00001 0.00014 -0.00016 0.00050 0.00020 -0.00011 0.00055 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 2.62110 2.55064 2.73130 2.66310 2.86901 2.73163 2.71006 2.74511 2.87555 2.70480 2.87028 2.09115 2.07793 2.09125 2.64196 2.06942 2.09087 2.09098 2.07811 2.63974 2.06823 2.07922 2.09122 2.09118 2.70320 2.07086 2.07050 2.07040 2.07549 2.07888 2.12882 2.06148 2.15552 2.06619 2.07373 2.11394 2.09551 2.13619 2.05656 2.09044 2.14909 2.01185 2.12225 1.93751 1.96081 1.93754 1.87937 1.86515 1.87943 2.10940 2.08891 2.08487 1.94603 1.94595 1.95192 1.86866 1.87347 1.87345 2.10319 2.04839 2.13161 1.89112 1.95292 1.95300 1.89643 1.89660 1.87243 2.10226 2.09388 2.08704 2.09490 2.09884 2.08944 -0.00032 3.14133 0.00005 -3.14159 0.00038 -3.14106 -3.14133 0.00041 -0.00063 3.14114 3.14109 -0.00032 1.03271 3.13827 -1.03926 -2.10901 -0.00345 2.10220 0.00010 -3.14155 3.14155 -0.00010 3.14149 0.00006 0.00005 -3.14138 0.00043 -3.14111 -3.14134 0.00030 -1.03986 1.04776 -3.13769 2.10192 -2.09365 0.00409 -3.14158 -0.00001 0.00007 -3.14154 -0.00127 2.08917 -2.09197 3.14028 -1.05247 1.04958 0.00003 -3.14154 3.14146 -0.00011 0.00001 3.14157 -3.14156 0.00000 -0.00006 3.14156 3.14151 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000943 0.000149 0.005439 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.156116e-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 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 3 4 7 5 8 6 9 10 11 14 15 16 12 17 18 19 20 13 21 22 23 24 13 25 26 1.3861 1.3501 1.4448 1.4103 1.518 1.447 1.434 1.452 1.5219 1.4315 1.5188 1.1067 1.0997 1.1068 1.3981 1.0953 1.1065 1.1066 1.1 1.397 1.0945 1.1005 1.1068 1.1067 1.4305 1.096 1.0958 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A40 A41 A42 A43 A44 A45 A46 5 3 3 4 2 2 5 2 2 6 1 1 3 1 1 4 2 2 2 14 14 15 3 3 12 4 4 4 18 18 19 5 5 13 6 6 6 22 22 23 8 8 13 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 4 7 7 5 8 8 6 9 9 3 10 10 4 11 11 14 15 16 15 16 16 12 17 17 18 19 20 19 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 118.6104 118.8911 119.0687 122.0402 118.0986 123.5019 118.3994 118.8298 121.1131 120.057 122.4122 117.8876 119.7002 123.1579 115.2235 121.6187 111.0251 112.2903 111.0264 107.725 106.8067 107.7267 120.8809 119.6526 119.4665 111.546 111.5425 111.7584 107.0314 107.3517 107.3488 120.5294 117.4282 122.0424 108.3054 111.8968 111.9032 108.6951 108.7061 107.2489 120.4297 119.9407 119.6296 120.0604 120.1757 119.764 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 6 6 5 5 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 2 6 6 6 1 1 3 3 1 1 1 4 4 4 3 3 17 17 5 5 21 21 8 8 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 5 5 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 10 4 11 5 8 5 8 6 9 6 9 14 15 16 14 15 16 1 10 1 10 12 17 12 17 1 11 1 11 18 19 20 18 19 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 12 26 12 26 10 26 10 -0.019 179.9838 0.0022 -180.0038 0.0241 -179.9682 -179.9825 0.0252 -0.0397 179.9737 179.9671 -0.0195 59.1151 179.7835 -59.5449 -120.8917 -0.2233 120.4483 0.0059 -179.997 179.9985 -0.0044 179.993 0.0039 0.0007 -179.9883 0.0277 -179.966 -179.9857 0.0207 -59.5801 60.0513 -179.7675 120.4335 -119.9351 0.2461 -179.9983 -0.0003 0.0045 -179.9975 -0.0807 119.7102 -119.8892 179.9134 -60.2957 60.1049 0.0028 -179.9951 179.9919 -0.006 -0.0009 179.9989 -179.9989 0.0009 -0.0028 179.9974 179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782353 0.000000 2.409841 1.401316 0.000000 2.414317 1.387473 2.417658 0.000000 1.346544 2.411399 1.410611 2.763848 0.000000 1.352773 2.366499 2.730478 1.380164 2.316438 0.000000 4.281460 1.499327 2.527647 2.482707 3.803132 3.738583 0.000000 3.683385 2.449684 1.405250 3.712237 2.442678 4.135346 2.915379 0.000000 3.770097 2.511010 3.795475 1.491927 4.255129 2.501722 2.881516 4.960694 0.000000 2.372875 3.674499 2.403224 4.155781 1.392063 3.598267 4.930782 2.775292 5.647184 0.000000 2.408402 3.749060 4.223011 2.494133 3.654304 1.493514 4.976757 5.627210 2.906516 4.779891 0.000000 4.168202 3.717205 2.427183 4.844670 2.821847 4.967221 4.307253 1.391908 6.200676 2.413298 6.408658 0.000000 3.658238 4.189791 2.788649 5.019834 2.434902 4.751323 5.142966 2.403475 6.486428 1.397128 6.052829 1.389282 0.000000 4.773787 2.137895 2.830377 3.200640 4.149153 4.365777 1.096040 2.889148 3.628563 5.134954 5.634849 4.211697 5.171195 0.000000 4.842285 2.203354 3.469874 2.645714 4.614495 4.020676 1.091391 4.000401 2.427413 5.845221 5.018441 5.391959 6.176298 1.746364 0.000000 4.774709 2.137651 2.834145 3.197746 4.152295 4.364299 1.095934 2.895961 3.622109 5.139657 5.632296 4.218990 5.177601 1.785720 1.747091 0.000000 4.588742 2.730689 2.186139 4.111045 3.440194 4.817046 2.590186 1.086512 5.133338 3.861271 6.300180 2.124530 3.371917 2.377767 3.657056 2.385193 0.000000 4.403887 2.827650 4.146354 2.136698 4.759525 3.215256 2.847959 5.174699 1.095686 6.125855 3.648783 6.460248 6.862616 3.765262 2.228561 3.306674 5.212678 0.000000 4.402147 2.831211 4.149155 2.136609 4.759975 3.212572 2.853621 5.178932 1.095762 6.126455 3.643038 6.463841 6.864643 3.320595 2.230232 3.766003 5.218401 1.791917 0.000000 4.018039 3.444115 4.601930 2.184687 4.791546 2.665418 3.969558 5.866796 1.092344 6.160503 2.457367 7.029098 7.152335 4.693052 3.491684 4.684747 6.139854 1.744820 1.745468 0.000000 2.617403 4.558429 3.396440 4.799868 2.151443 3.964076 5.903640 3.863538 6.262354 1.088484 4.883762 3.389340 2.142918 6.143848 6.758881 6.148084 4.949233 6.798327 6.797850 6.622242 0.000000 2.467839 4.506482 4.693192 3.398616 3.813952 2.140008 5.852207 6.059853 3.990303 4.689708 1.096102 6.635799 6.053199 6.466478 6.007477 6.465419 6.858573 4.709305 4.702846 3.538514 4.545966 0.000000 3.133281 4.119492 4.739878 2.824854 4.299971 2.144968 5.201397 6.123704 2.892872 5.448835 1.094672 6.971649 6.683873 6.007663 5.111112 5.731019 6.721570 3.357616 3.801016 2.273241 5.578614 1.761132 0.000000 3.134536 4.118278 4.739677 2.823268 4.300725 2.145020 5.198860 6.123482 2.890604 5.450167 1.094560 6.972039 6.684898 5.732926 5.105926 6.002410 6.720967 3.803296 3.347689 2.274908 5.580545 1.761070 1.794804 0.000000 5.254003 4.599500 3.412219 5.815591 3.907684 6.029352 4.938874 2.153530 7.109302 3.399261 7.482381 1.085840 2.151040 4.712416 6.028192 4.720401 2.439865 7.303929 7.308203 7.990684 4.284444 7.721635 8.027729 8.028032 0.000000 4.526500 5.275859 3.874796 6.076038 3.412425 5.711417 6.204779 3.390071 7.551841 2.155254 6.934501 2.149968 1.086186 6.187499 7.248978 6.194240 4.265315 7.933043 7.934916 8.184747 2.459594 6.814931 7.579426 7.580753 2.479873 0.000000 1.4689718 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97609 -9.92928 -9.92272 -9.91575 -9.90666 -9.90461 -9.89997 -9.89956 -9.89927 -9.89264 -9.89200 -9.89163 -9.87719 -0.87074 -0.77887 -0.76250 -0.71196 -0.67991 -0.65306 -0.64113 -0.62463 -0.55578 -0.54713 -0.52338 -0.48238 -0.45217 -0.43561 -0.41121 -0.40877 -0.38457 -0.37838 -0.37609 -0.36755 -0.35972 -0.35562 -0.34828 -0.33838 -0.32913 -0.31712 -0.30479 -0.29555 -0.29144 -0.25741 -0.22161 -0.19610 -0.18911 -0.07522 -0.03112 -0.00301 0.05150 0.08040 0.09302 0.11370 0.11600 0.11936 0.13240 0.13880 0.14185 0.14520 0.15540 0.16567 0.16820 0.17209 0.17923 0.18375 0.20427 0.21079 0.21176 0.23154 0.24197 0.24609 0.25191 0.26244 0.27849 0.28657 0.29026 0.30043 0.30498 0.31819 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6.6614 0.0057 1.7558 1.3880 0.0010 0.0100 -1965.9436 -1034.1101 -105.0322 -1.9489 0.0153 -9.2345 -0.0449 -0.0090 -0.0201 -491.5650 -390.4259 -193.9916 0.0489 -0.0073 0.1123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872371 0.000000 2.483008 1.444816 0.000000 2.464837 1.410252 2.458694 0.000000 1.386114 2.480063 1.447014 2.808015 0.000000 1.350128 2.464095 2.808467 1.451958 2.352962 0.000000 4.390206 1.518022 2.554038 2.562156 3.870258 3.879289 0.000000 3.763111 2.535934 1.433981 3.797381 2.474661 4.239182 2.976753 0.000000 3.835201 2.554044 3.869623 1.521917 4.328512 2.576428 3.002047 5.088951 0.000000 2.413846 3.793060 2.489094 4.239421 1.431488 3.647855 5.043055 2.838341 5.759451 0.000000 2.424333 3.869060 4.326237 2.593699 3.714046 1.518821 5.155612 5.754923 3.010585 4.834029 0.000000 4.225908 3.805156 2.463506 4.920737 2.840709 5.043943 4.374823 1.398072 6.319120 2.449459 6.502461 0.000000 3.698464 4.302347 2.858577 5.101912 2.456107 4.807899 5.245186 2.454928 6.605117 1.396997 6.115308 1.430469 0.000000 4.891236 2.175943 2.858605 3.295025 4.219201 4.517203 1.106720 2.938722 3.768314 5.246840 5.826362 4.270351 5.270392 0.000000 4.925344 2.186372 3.486336 2.689202 4.665563 4.134118 1.099733 4.065909 2.518461 5.944397 5.177723 5.462906 6.272584 1.781946 0.000000 4.891680 2.176000 2.861593 3.292584 4.221365 4.515847 1.106774 2.944175 3.763490 5.250127 5.824096 4.275912 5.275027 1.777108 1.782009 0.000000 4.665522 2.784868 2.193195 4.181376 3.470854 4.919434 2.619677 1.095301 5.250918 3.933547 6.430712 2.158897 3.444713 2.392570 3.702251 2.398996 0.000000 4.499213 2.884160 4.242637 2.185775 4.861295 3.316740 2.973126 5.328159 1.106544 6.271098 3.773009 6.608870 7.015724 3.901456 2.318942 3.468141 5.353033 0.000000 4.497034 2.887198 4.244837 2.185781 4.861269 3.313818 2.979130 5.331732 1.106609 6.271138 3.767497 6.611798 7.017126 3.480056 2.323112 3.904066 5.358009 1.779419 0.000000 4.016899 3.469232 4.642127 2.183436 4.813133 2.667294 4.090601 5.961063 1.099999 6.210578 2.494122 7.103734 7.212974 4.835401 3.604289 4.828975 6.234683 1.777769 1.777787 0.000000 2.596408 4.644497 3.464365 4.834633 2.165741 3.943309 5.994499 3.932383 6.317138 1.094480 4.853924 3.456805 2.184464 6.242095 6.828112 6.244898 5.027667 6.889354 6.888317 6.604125 0.000000 2.446196 4.601152 4.758745 3.478208 3.832234 2.137224 5.998697 6.135599 4.090780 4.684899 1.100455 6.671889 6.052372 6.622139 6.142468 6.621024 6.939975 4.832948 4.826816 3.587939 4.458037 0.000000 3.174000 4.248795 4.862498 2.928481 4.383691 2.187577 5.395547 6.277627 2.991986 5.532248 1.106752 7.094771 6.777252 6.211535 5.283425 5.947959 6.877414 3.484979 3.908353 2.307930 5.578338 1.793508 0.000000 3.175121 4.247768 4.862453 2.927316 4.384556 2.187639 5.393816 6.277693 2.989789 5.533707 1.106729 7.095444 6.778518 5.950081 5.279820 6.207469 6.877091 3.910450 3.475540 2.308822 5.580300 1.793613 1.782177 0.000000 5.321630 4.696499 3.455761 5.905624 3.936644 6.120224 5.013574 2.164544 7.245489 3.437034 7.589848 1.095969 2.190332 4.774654 6.112961 4.780784 2.483871 7.470734 7.474346 8.085663 4.361231 7.767437 8.166024 8.166678 0.000000 4.578205 5.398157 3.954329 6.169239 3.451011 5.775438 6.313207 3.442043 7.680116 2.165960 6.999891 2.191663 1.095815 6.290814 7.353378 6.295676 4.340912 8.096145 8.097393 8.252987 2.528560 6.815657 7.675935 7.677486 2.516300 0.000000 1.3841266 0.6657155 0.4533761 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5194 LenP2D= 18041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.99D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.874197411421 -518.967819630260 -0.093622218839 -519.109418064918 -0.141598434657 -519.107104096673 0.002313968244 -519.115662517274 -0.008558420601 -519.116504467222 -0.000841949948 -519.116560697927 -0.000056230705 -519.116568761122 -0.000008063195 -519.116559671539 0.000009089583 -519.116559772516 -0.000000100978 -519.116559811397 -0.000000038880 -519.116559878140 -0.000000066743 -519.116559881158 -0.000000003018 -519.116559881248 -0.000000000090 -519.116559881249 0.000000000000 -519.116559881266 -0.000000000018 -519.116559881 16 5.174344615168e+02 -2.712661581583e+03 9.226687486330e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78255380e-01 -1.09313759e+00 1.03490015e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023742936 0.020762553 -0.000033223 0.023639838 -0.024213730 -0.000194965 -0.003380163 -0.017548911 -0.000012454 0.003871573 -0.024133514 0.000175174 -0.004851708 -0.003782591 0.000063740 -0.007192601 0.050477406 -0.000054688 -0.005759335 -0.007754704 -0.000092698 -0.020118887 -0.009101944 0.000025268 0.010852953 -0.002609360 0.000020939 -0.032045639 0.020322070 -0.000010255 0.001668028 0.013925721 0.000042431 0.000120253 -0.024587506 -0.000013085 0.001596283 0.026613071 0.000005257 -0.006067440 -0.005363169 -0.003059519 0.005905065 0.003467856 0.000039203 -0.006007278 -0.005461628 0.003195746 0.004233433 -0.005253080 -0.000004722 0.001974185 -0.007403837 0.002700258 0.002056570 -0.007340499 -0.002740028 0.000975967 0.006378807 -0.000031770 0.004030746 0.004611597 -0.000001844 -0.004139281 0.002311174 0.000003699 0.007721856 -0.002009812 0.003420870 0.007755488 -0.002048548 -0.003447057 -0.005389764 -0.004099239 0.000006654 -0.005193078 0.003841820 -0.000002930 0.050477406 0.011361097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.133281799215 -519.133323616298 -0.000041817084 -519.133307382595 0.000016233703 -519.133326800619 -0.000019418024 -519.133272099665 0.000054700954 -519.133272039068 0.000000060597 -519.133272271909 -0.000000232842 -519.133272345268 -0.000000073359 -519.133272358929 -0.000000013661 -519.133272359154 -0.000000000224 -519.133272359212 -0.000000000059 -519.133272359228 -0.000000000015 -519.133272359 12 5.163998796782e+02 -2.682221610441e+03 9.080800085074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.982974 -9.939705 -9.931569 -9.924724 -9.918490 -9.914505 -9.907066 -9.905921 -9.905642 -9.899633 -9.898947 -9.897153 -9.885130 -0.856972 -0.768854 -0.749225 -0.700662 -0.676101 -0.649857 -0.636559 -0.616183 -0.547445 -0.545951 -0.517435 -0.474395 -0.451166 -0.426589 -0.407470 -0.397312 -0.383552 -0.372339 -0.371862 -0.363786 -0.361230 -0.352688 -0.342759 -0.340129 -0.332871 -0.322924 -0.306297 -0.296291 -0.287289 -0.253547 -0.215600 -0.199347 -0.193110 -0.075238 -0.040822 -0.010247 0.040487 0.077043 0.090312 0.111936 0.113899 0.117497 0.122490 0.131411 0.139454 0.145313 0.152144 0.155019 0.160303 0.167314 0.172342 0.174506 0.200640 0.202128 0.205786 0.219590 0.235550 0.241251 0.247113 0.255508 0.272564 0.279020 0.282700 0.284253 0.302184 0.302532 0.319306 0.320929 0.323020 0.341610 0.343486 0.347638 0.371878 0.373789 0.377801 0.380738 0.385050 0.395872 0.402683 0.409309 0.416543 0.426926 0.438372 0.457019 0.462154 0.466937 0.475932 0.503459 0.522865 0.532665 0.542662 0.566242 0.570785 0.609493 0.625185 0.633535 0.663425 0.687216 0.691231 0.707947 0.763156 0.806197 0.841391 0.861652 0.874773 0.899332 0.931581 0.946095 0.968911 0.980924 0.998823 1.015243 1.018350 1.077383 1.081058 1.102700 1.126674 1.132251 1.145215 1.152034 1.166919 1.186452 1.210694 1.255886 1.289442 1.302675 1.349006 1.391850 1.464662 1.492378 22.299772 22.484863 22.569482 22.587295 22.615578 22.629090 22.635861 22.651675 22.691231 22.694038 22.769050 22.810415 31.573905 22.045289 15.955670 15.953343 15.954901 15.954889 15.952707 15.955444 15.954409 15.955896 15.954170 15.955393 15.955564 15.955255 1.793583 1.560049 1.545571 1.525478 1.580863 1.499547 1.563971 1.436363 1.547090 1.588514 1.437774 1.196926 1.502322 1.239505 1.208717 0.888591 1.225296 0.947108 1.339509 1.290689 0.985902 1.315477 1.269975 1.006669 1.235968 1.255243 1.433312 1.553401 1.136298 1.174715 1.221901 1.291188 1.899495 1.496214 1.478957 1.540099 1.635707 1.135688 1.111699 1.090792 1.116400 0.985441 1.529302 1.061160 1.131401 1.018560 1.079816 1.203888 1.307165 1.228583 1.057274 1.188967 1.296386 1.317622 1.269670 1.276729 1.501699 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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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15977 0.83025 0.88688 0.76493 0.92805 1.15483 0.84050 -0.10872 0.30064 0.28989 1.17441 0.81384 0.75449 0.41254 0.92287 0.90025 0.74726 -0.11685 -0.09166 0.21478 1.17432 0.81378 0.75086 0.46647 0.92021 0.91338 0.78303 -0.12264 -0.19788 0.21595 1.17438 0.81387 0.74745 0.46395 0.90184 0.90369 0.77414 -0.12174 -0.05156 0.22672 1.17437 0.81380 0.76483 0.39453 0.89911 0.90385 0.77991 0.01886 0.11530 0.21901 1.17446 0.81393 0.76724 0.38899 0.88557 0.90569 0.74672 0.00610 0.09141 0.22150 1.17417 0.81428 0.71952 0.74584 0.94139 0.87486 0.92290 0.27019 0.16051 0.22432 1.17436 0.81400 0.75030 0.56665 0.91542 0.93982 0.76311 0.01622 0.17924 0.26165 1.17418 0.81427 0.71986 0.74855 0.88447 0.92999 0.92090 0.18781 0.26412 0.22404 1.17440 0.81400 0.75626 0.54234 0.91342 0.94844 0.74521 0.02994 0.16862 0.23368 1.17420 0.81426 0.72507 0.71682 0.90177 0.91546 0.91498 0.19621 0.25018 0.19747 1.17441 0.81411 0.75346 0.54073 0.93637 0.91567 0.75242 0.11328 0.01260 0.24688 1.17442 0.81414 0.75482 0.54117 0.93935 0.91241 0.75256 0.10848 -0.01680 0.25021 0.50718 0.25235 0.51382 0.23211 0.50713 0.25230 0.51813 0.24236 0.50846 0.25364 0.50842 0.25358 0.51369 0.23058 0.51267 0.22627 0.50766 0.23023 0.50788 0.26641 0.50790 0.26641 0.51619 0.25926 0.51573 0.25494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.047014 0.268070 0.282499 0.167258 -0.083577 -0.001609 -0.847977 -0.380788 -0.868177 -0.326314 -0.806433 -0.259918 -0.230754 0.240467 0.254070 0.240571 0.239511 0.237894 0.238007 0.255734 0.261066 0.262113 0.225712 0.225693 0.224558 0.229337 0.00000 3.83883932e-01 -1.04570961e+00 2.71158673e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9757 -2.6579 0.0007 2.8314 -64.8949 -73.8811 -80.9502 -0.9822 -0.0013 0.0008 8.3472 -0.6390 -7.7082 -0.9822 -0.0013 0.0008 -28.3842 -5.2381 0.0311 -12.0347 7.6072 0.0089 1.6695 1.7696 0.0175 0.0071 -2018.7737 -1085.6791 -107.3154 -2.0771 -0.0404 -10.3829 -0.0696 -0.0160 -0.0337 -509.0123 -405.5067 -205.6202 0.0518 0.0162 -0.1022 0 -519.1332724 6.355E-9 2.95E-4 6.2059151,-0.4750813,-5.7308338,-0.7302715,-0.0009866,0.0006145 C01 [X(C12H13N1)] 0.3838839 -1.0457096 0.0002712 @ 0.000604875 0.000124625 -0.000002637 0.000338657 0.000391886 0.000001033 -0.000144058 0.001311768 0.000001407 -0.000143866 -0.000954365 -0.000007306 -0.000872947 -0.001333476 0.000002346 -0.000215156 0.000501608 -0.000001189 0.000107553 -0.000058839 0.000005640 0.000221719 -0.000328674 0.000001515 -0.000045734 0.000127274 -0.000003390 0.000201359 -0.000007220 0.000000292 0.000114294 -0.000166408 0.000006036 -0.000046345 0.000030264 0.000000696 -0.000117366 0.000080146 -0.000001816 0.000162154 0.000056300 -0.000019580 -0.000129080 -0.000128770 0.000001528 0.000155306 0.000057346 0.000013669 -0.000125997 0.000151551 0.000000237 -0.000051682 0.000130989 0.000007071 -0.000055519 0.000128692 -0.000002618 -0.000013447 -0.000210065 -0.000000063 0.000069118 -0.000011713 -0.000000183 0.000171205 -0.000037918 0.000000029 -0.000125405 0.000094807 -0.000005911 -0.000129158 0.000096521 0.000003457 0.000031258 0.000100690 -0.000000784 0.000038262 -0.000147016 0.000000522 158.13509999999997 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000017096 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13587.inp" -scrdir="/scratch/" chk=000017096-Freq.chk nprocshared=8 mem=21GB #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 000017096 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001321 0.000292 0.009549 0.002415 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.328162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.6084464810 156 364 156 46 46 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872370 0.000000 2.483008 1.444816 0.000000 2.464837 1.410251 2.458695 0.000000 1.386115 2.480062 1.447014 2.808014 0.000000 1.350127 2.464094 2.808468 1.451958 2.352962 0.000000 4.390205 1.518022 2.554038 2.562155 3.870257 3.879289 0.000000 3.763111 2.535934 1.433980 3.797381 2.474661 4.239182 2.976753 0.000000 3.835201 2.554044 3.869624 1.521917 4.328512 2.576428 3.002047 5.088952 0.000000 2.413846 3.793061 2.489094 4.239422 1.431489 3.647855 5.043055 2.838342 5.759451 0.000000 2.424333 3.869059 4.326238 2.593699 3.714046 1.518821 5.155612 5.754923 3.010585 4.834029 0.000000 4.225908 3.805156 2.463506 4.920737 2.840709 5.043943 4.374823 1.398072 6.319121 2.449460 6.502461 0.000000 3.698464 4.302346 2.858577 5.101912 2.456107 4.807899 5.245185 2.454928 6.605118 1.396997 6.115308 1.430469 0.000000 4.891236 2.175944 2.858605 3.295025 4.219201 4.517203 1.106721 2.938722 3.768315 5.246840 5.826362 4.270351 5.270392 0.000000 4.925343 2.186372 3.486335 2.689201 4.665562 4.134117 1.099733 4.065908 2.518461 5.944397 5.177722 5.462906 6.272584 1.781945 0.000000 4.891681 2.176001 2.861593 3.292584 4.221365 4.515847 1.106774 2.944175 3.763490 5.250128 5.824097 4.275913 5.275028 1.777109 1.782008 0.000000 4.665523 2.784868 2.193195 4.181376 3.470854 4.919434 2.619677 1.095302 5.250919 3.933548 6.430712 2.158897 3.444713 2.392570 3.702251 2.398997 0.000000 4.499212 2.884159 4.242637 2.185774 4.861294 3.316740 2.973125 5.328158 1.106543 6.271098 3.773008 6.608870 7.015723 3.901456 2.318942 3.468141 5.353033 0.000000 4.497034 2.887198 4.244837 2.185780 4.861269 3.313818 2.979130 5.331732 1.106609 6.271138 3.767496 6.611799 7.017126 3.480057 2.323112 3.904066 5.358010 1.779419 0.000000 4.016898 3.469232 4.642128 2.183436 4.813133 2.667295 4.090601 5.961063 1.099999 6.210578 2.494122 7.103735 7.212974 4.835402 3.604289 4.828975 6.234683 1.777769 1.777788 0.000000 2.596409 4.644496 3.464365 4.834633 2.165741 3.943309 5.994498 3.932383 6.317138 1.094479 4.853924 3.456805 2.184464 6.242095 6.828111 6.244898 5.027667 6.889353 6.888316 6.604125 0.000000 2.446196 4.601152 4.758745 3.478207 3.832234 2.137224 5.998696 6.135599 4.090780 4.684899 1.100454 6.671889 6.052372 6.622139 6.142467 6.621024 6.939975 4.832947 4.826815 3.587939 4.458037 0.000000 3.174000 4.248796 4.862499 2.928482 4.383692 2.187578 5.395547 6.277628 2.991986 5.532248 1.106752 7.094772 6.777252 6.211536 5.283425 5.947960 6.877415 3.484979 3.908354 2.307930 5.578338 1.793508 0.000000 3.175121 4.247768 4.862454 2.927316 4.384556 2.187640 5.393815 6.277693 2.989789 5.533707 1.106728 7.095445 6.778518 5.950081 5.279819 6.207470 6.877091 3.910449 3.475539 2.308822 5.580300 1.793613 1.782177 0.000000 5.321630 4.696499 3.455760 5.905624 3.936644 6.120223 5.013575 2.164544 7.245490 3.437034 7.589848 1.095969 2.190331 4.774655 6.112960 4.780786 2.483871 7.470734 7.474346 8.085663 4.361230 7.767436 8.166024 8.166678 0.000000 4.578206 5.398157 3.954329 6.169239 3.451011 5.775437 6.313207 3.442043 7.680117 2.165960 6.999891 2.191663 1.095815 6.290814 7.353378 6.295677 4.340912 8.096144 8.097393 8.252987 2.528560 6.815657 7.675935 7.677486 2.516300 0.000000 C12H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:9,7,11,12,13,8,10,4,2,6,3,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26N2C3C3C3C3C3CC3CC3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s4;s5;s6;s8;s10s12;s7;s7;s7;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3841268 0.6657155 0.4533761 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5194 LenP2D= 18041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.99D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.910021061718 -518.991036388599 -0.081015326881 -519.118833030611 -0.127796642011 -519.119713517793 -0.000880487183 -519.132613415095 -0.012899897302 -519.133253189290 -0.000639774194 -519.133319779982 -0.000066590692 -519.133330630422 -0.000010850441 -519.133269389534 0.000061240888 -519.133269328566 0.000000060968 -519.133269610208 -0.000000281642 -519.133269677737 -0.000000067529 -519.133269684403 -0.000000006665 -519.133269684518 -0.000000000115 -519.133269684583 -0.000000000065 -519.133269684590 -0.000000000007 -519.133269685 16 5.163998871880e+02 -2.682221606247e+03 9.080800028936e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930940. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 5.22D+02 1.62D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 1.16D+02 2.52D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 5.49D-01 9.42D-02. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 1.09D-04 1.24D-03. 46 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 1.80D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 2.85D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 1.42D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.069 0.832 145.161 0.005 -0.001 67.569 408.641 6.339 298.580 0.011 -0.001 108.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.700S 2017-04-22T20:47:04.000+02:00 -13.98297 -9.93971 -9.93157 -9.92472 -9.91849 -9.91450 -9.90707 -9.90592 -9.90564 -9.89963 -9.89895 -9.89715 -9.88513 -0.85697 -0.76885 -0.74923 -0.70066 -0.67610 -0.64986 -0.63656 -0.61618 -0.54744 -0.54595 -0.51744 -0.47439 -0.45117 -0.42659 -0.40747 -0.39731 -0.38355 -0.37234 -0.37186 -0.36379 -0.36123 -0.35269 -0.34276 -0.34013 -0.33287 -0.32292 -0.30630 -0.29629 -0.28729 -0.25355 -0.21560 -0.19935 -0.19311 -0.07524 -0.04082 -0.01025 0.04049 0.07704 0.09031 0.11194 0.11390 0.11750 0.12249 0.13141 0.13945 0.14531 0.15214 0.15502 0.16030 0.16731 0.17234 0.17451 0.20064 0.20213 0.20579 0.21959 0.23555 0.24125 0.24711 0.25551 0.27256 0.27902 0.28270 0.28425 0.30218 0.30253 0.31931 0.32093 0.32302 0.34161 0.34349 0.34764 0.37188 0.37379 0.37780 0.38074 0.38505 0.39587 0.40268 0.40931 0.41654 0.42693 0.43837 0.45702 0.46215 0.46694 0.47593 0.50346 0.52286 0.53267 0.54266 0.56624 0.57078 0.60949 0.62519 0.63353 0.66342 0.68722 0.69123 0.70795 0.76316 0.80620 0.84139 0.86165 0.87477 0.89933 0.93158 0.94610 0.96891 0.98092 0.99883 1.01524 1.01835 1.07738 1.08106 1.10270 1.12667 1.13225 1.14521 1.15203 1.16692 1.18645 1.21069 1.25589 1.28944 1.30267 1.34901 1.39185 1.46466 1.49238 22.29977 22.48486 22.56948 22.58730 22.61558 22.62909 22.63586 22.65168 22.69123 22.69404 22.76905 22.81042 31.57391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.047010 0.268081 0.282503 0.167225 -0.083568 -0.001589 -0.847978 -0.380795 -0.868170 -0.326315 -0.806437 -0.259918 -0.230757 0.240466 0.254066 0.240570 0.239512 0.237894 0.238007 0.255735 0.261067 0.262111 0.225711 0.225693 0.224558 0.229338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.047010 0.268081 0.282503 0.167225 -0.083568 -0.001589 -0.112876 -0.141283 -0.136533 -0.065249 -0.092921 -0.035360 -0.001419 0.00000 -3.76985596e-01 1.04823218e+00 2.71707702e-04 2.05069019e+02 8.31956376e-01 1.45161212e+02 4.70096903e-03 -1.21639124e-03 6.75687960e+01 -6.8128 -0.0003 0.0004 0.0004 2.5609 6.1589 76.2966 98.2151 121.8287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.2590 98.2103 121.8245 148.6677 169.1414 224.8743 263.9645 300.9125 312.8916 318.9660 355.7943 438.6269 447.5662 449.3588 522.5230 539.6329 546.2515 561.1041 642.0649 668.4777 682.8605 769.7431 794.0680 805.9733 845.1353 879.9669 948.1500 963.2985 993.1276 1005.7244 1013.9205 1021.4138 1040.5230 1052.4957 1065.0397 1082.4761 1105.8522 1155.2358 1184.0116 1243.3827 1284.3515 1321.1840 1366.4058 1383.2994 1384.8936 1394.9449 1403.5110 1420.2423 1443.3935 1457.1153 1464.1065 1466.9748 1478.9627 1493.7082 1500.6903 1502.9320 1555.1729 1581.3486 1620.2904 2975.4050 2977.9153 2979.7343 3047.5898 3049.0329 3051.4146 3111.1251 3116.5526 3118.0479 3124.9695 3138.1994 3153.9647 3167.7818 1.5366 2.3939 2.0573 1.3530 1.7031 1.0747 3.4591 4.3876 3.1882 2.6185 2.6426 5.5876 5.2088 3.0963 4.8274 3.3695 3.4055 3.3775 5.6730 5.5833 3.4307 1.3119 2.9555 2.9057 4.6088 1.6620 2.2577 1.3610 1.3196 1.6574 1.3889 2.1924 1.5437 1.7032 2.1284 1.8610 2.2887 1.4305 1.4913 2.5875 2.2446 3.4285 6.0026 2.5158 1.4726 1.2696 1.1953 4.1814 2.3189 1.3305 1.0477 1.2195 1.0464 1.1290 1.0460 2.4618 6.6623 6.2176 6.4043 1.0386 1.0407 1.0406 1.0973 1.0969 1.0972 1.0949 1.0968 1.0942 1.0849 1.0893 1.0955 1.0995 0.0053 0.0136 0.0180 0.0176 0.0287 0.0320 0.1420 0.2341 0.1839 0.1570 0.1971 0.6334 0.6148 0.3684 0.7766 0.5781 0.5987 0.6265 1.3779 1.4700 0.9425 0.4580 1.0980 1.1121 1.9395 0.7582 1.1958 0.7441 0.7669 0.9877 0.8413 1.3476 0.9847 1.1116 1.4224 1.2848 1.6490 1.1248 1.2317 2.3569 2.1815 3.5260 6.6031 2.8363 1.6641 1.4556 1.3872 4.9693 2.8464 1.6643 1.3232 1.5463 1.3485 1.4842 1.3879 3.2763 9.4936 9.1607 9.9062 5.4176 5.4375 5.4435 6.0049 6.0083 6.0190 6.2437 6.2767 6.2679 6.2424 6.3205 6.4208 6.5004 0.2006 0.2590 3.0483 3.0379 0.7137 0.1645 1.8872 0.3307 0.5205 1.6248 0.0666 0.1412 2.0055 3.8738 1.0671 0.1915 2.9470 1.7549 3.9014 0.6101 0.3526 96.0001 0.7990 4.1117 1.7003 0.8399 1.3104 2.5025 0.3429 12.6790 6.1629 7.0623 0.1443 0.1320 3.4459 11.4782 0.5388 8.3054 4.6661 4.9223 1.5690 1.2928 28.1180 22.3461 22.2392 13.2431 13.7726 20.2312 2.4373 1.6311 37.7457 15.2097 0.2094 11.5765 0.4070 36.1912 6.7456 32.2527 1.7512 24.5714 32.5687 21.2030 29.1271 3.8857 21.3230 21.4554 15.4178 11.1429 0.7984 11.1366 29.8230 25.2062 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.05 0.16 -0.04 -0.02 0.00 0.00 -0.31 -0.16 0.04 -0.02 0.00 0.00 -0.01 0.21 0.31 -0.03 -0.21 -0.31 -0.03 0.00 0.00 0.61 0.00 0.00 0.03 0.00 0.00 -0.28 0.08 -0.16 0.01 -0.08 0.16 0.01 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.05 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