Gaussian 09 GINC-KIMIK2035 CBGUSER 000131506 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.0074699999999 0 1 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5552.inp" -scrdir="/scratch/" chk=000131506.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 10 3 19 20 4 5 12 6 13 14 7 15 16 7 8 9 10 17 11 18 11 21 2.0805 1.454 1.0194 1.0194 1.5419 1.5417 1.0992 1.4976 1.0959 1.0942 1.4977 1.0943 1.096 1.4004 1.3846 1.3845 1.3965 1.0856 1.3966 1.0847 1.4041 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 19 2 2 2 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 20 20 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 8 8 6 9 9 10 17 17 11 18 18 8 11 11 10 21 21 109.8959 109.558 105.93 112.3582 112.355 108.5118 106.3168 108.5002 108.676 100.8794 112.4461 111.4131 109.5421 112.5127 109.8114 100.8942 111.4116 112.4375 112.5102 109.5485 109.8043 110.8846 128.0267 121.0495 110.8696 128.0265 121.0645 118.2699 119.9967 121.7332 118.2638 121.1747 120.5615 119.6875 119.6388 120.6731 120.6737 118.5249 120.8005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 19 19 19 20 20 20 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 3 3 13 13 14 14 3 3 15 15 16 16 4 4 8 8 4 4 7 7 5 5 6 6 6 6 17 17 7 7 18 18 1 1 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 12 4 5 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 17 10 17 11 18 11 18 1 11 1 11 10 21 10 21 9 21 9 21 -59.1995 60.6436 -179.1691 -175.1968 -55.3537 64.8336 153.7639 37.1523 -86.6206 30.4703 -86.1414 150.0858 -86.2597 157.1286 33.3558 -153.7574 86.6224 -37.1336 -30.4618 -150.0819 86.162 86.1505 -33.4697 -157.2257 -19.0036 163.2848 99.7332 -77.9784 -137.8263 44.4621 18.9734 -163.3174 137.8018 -44.4891 -99.7638 77.9453 0.0221 -177.8713 177.9181 0.0247 178.091 -1.8117 0.5868 -179.3159 -178.1163 1.7797 -0.6153 179.2807 179.6764 -0.6041 -0.4227 179.2968 0.5932 -179.7495 -179.3034 0.3539 179.7351 0.0856 0.0155 -179.634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3655 NPrTT= 18201 LenC2= 3561 LenP2D= 12888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.20D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00348 0.01119 0.01262 0.01666 0.01902 0.02074 0.02102 0.02106 0.02219 0.02226 0.02239 0.03170 0.03551 0.04785 0.05058 0.05668 0.06025 0.06353 0.07967 0.08029 0.08277 0.09389 0.13846 0.14901 0.15836 0.15984 0.16010 0.16035 0.16288 0.21897 0.22454 0.23175 0.24407 0.24994 0.25225 0.27212 0.27833 0.30907 0.33373 0.33728 0.33945 0.34142 0.34327 0.34428 0.35118 0.35369 0.35518 0.37369 0.40271 0.42858 0.44305 0.44754 0.45695 0.46148 0.47706 0.48871 RFO step: Lambda=-3.49058454D-08. 1 2 0.00063237 0.00000057 0.00000379 0.00000374 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4.08422 2.76967 1.93704 1.93392 2.95254 2.98243 2.09275 2.87178 2.09940 2.08422 2.87253 2.08868 2.09903 2.68802 2.66278 2.66083 2.67310 2.06737 2.68116 2.07121 2.66933 2.06726 1.99813 2.01202 1.96311 1.96035 2.05680 1.87496 1.80772 1.88120 1.87501 1.80305 1.90916 1.95848 1.92878 1.99625 1.86775 1.79963 1.96875 1.90347 1.98664 1.93167 1.87299 1.92576 2.24722 2.11015 1.91789 2.26847 2.09678 2.06190 2.11138 2.10990 2.08908 2.11207 2.08203 2.07486 2.08137 2.12692 2.08154 2.09873 2.10291 -1.05365 1.04516 -3.11934 2.91142 -1.27295 0.84573 2.75403 0.69969 -1.37035 0.51632 -1.53803 2.67512 -1.46716 2.76168 0.69164 -2.69496 1.43764 -0.64160 -0.51838 -2.66896 1.53498 1.46956 -0.68102 -2.76026 -0.33140 2.82165 1.70916 -1.42099 -2.46513 0.68791 0.33231 -2.82028 2.47097 -0.68162 -1.70112 1.42948 -0.00298 -3.13483 3.12821 -0.00364 3.13266 -0.01526 0.00358 3.13884 -3.12870 0.01658 0.00094 -3.13697 3.13199 -0.00092 -0.00328 -3.13619 0.00167 -3.13604 3.13964 0.00193 -3.13458 0.00312 -0.00169 3.13601 0.00003 0.00004 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00023 0.00006 0.00002 -0.00002 -0.00010 -0.00002 -0.00011 0.00000 0.00003 -0.00012 0.00003 0.00004 -0.00003 0.00002 0.00002 -0.00006 -0.00002 -0.00006 0.00003 0.00002 -0.00002 -0.00032 -0.00034 -0.00015 -0.00017 -0.00006 -0.00007 0.00014 0.00012 0.00008 0.00009 0.00003 -0.00005 0.00014 0.00008 -0.00027 0.00008 0.00000 0.00013 0.00000 0.00005 -0.00023 0.00003 -0.00011 0.00008 0.00007 -0.00002 -0.00005 -0.00011 0.00009 0.00003 0.00005 0.00004 -0.00008 -0.00006 -0.00006 0.00012 -0.00008 0.00008 -0.00001 -0.00224 -0.00224 -0.00224 -0.00121 -0.00121 -0.00120 -0.00068 -0.00090 -0.00056 -0.00060 -0.00082 -0.00048 -0.00079 -0.00102 -0.00067 0.00072 0.00067 0.00088 0.00058 0.00052 0.00073 0.00080 0.00075 0.00095 0.00042 0.00058 0.00058 0.00073 0.00039 0.00054 -0.00033 -0.00052 -0.00028 -0.00047 -0.00055 -0.00074 -0.00005 0.00012 -0.00019 -0.00002 -0.00012 -0.00022 0.00005 -0.00005 0.00017 0.00027 -0.00003 0.00007 0.00002 -0.00002 0.00012 0.00007 0.00006 0.00005 -0.00004 -0.00004 -0.00008 -0.00007 -0.00003 -0.00003 0.00016 0.00005 0.00005 0.00009 0.00003 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 -0.00007 -0.00008 -0.00014 0.00012 0.00001 -0.00015 -0.00005 0.00002 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00011 -0.00007 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00006 -0.00004 0.00002 0.00002 -0.00048 -0.00043 -0.00048 -0.00010 -0.00005 -0.00010 0.00015 0.00012 0.00016 0.00009 0.00006 0.00010 0.00006 0.00002 0.00006 -0.00017 -0.00019 -0.00015 -0.00004 -0.00006 -0.00002 -0.00002 -0.00004 0.00000 -0.00011 -0.00004 -0.00009 -0.00003 -0.00011 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00008 0.00003 0.00003 -0.00015 -0.00004 -0.00008 0.00003 0.00006 -0.00004 0.00005 -0.00004 0.00006 0.00005 -0.00004 -0.00006 -0.00008 -0.00006 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00021 0.00028 0.00011 0.00011 0.00001 -0.00015 -0.00004 -0.00013 0.00001 0.00004 -0.00008 0.00005 0.00005 -0.00001 0.00005 0.00001 -0.00007 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00041 -0.00044 -0.00032 -0.00004 -0.00005 -0.00022 0.00009 0.00014 0.00012 0.00011 0.00003 -0.00007 0.00016 0.00007 -0.00029 0.00010 0.00001 0.00014 0.00000 0.00005 -0.00028 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 -0.00011 0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00008 -0.00009 0.00017 -0.00011 0.00011 0.00001 -0.00271 -0.00266 -0.00271 -0.00131 -0.00126 -0.00131 -0.00053 -0.00079 -0.00040 -0.00050 -0.00077 -0.00038 -0.00074 -0.00100 -0.00061 0.00055 0.00048 0.00072 0.00054 0.00046 0.00071 0.00078 0.00070 0.00095 0.00032 0.00053 0.00049 0.00071 0.00028 0.00050 -0.00035 -0.00054 -0.00026 -0.00045 -0.00058 -0.00077 0.00003 0.00020 -0.00017 0.00000 -0.00027 -0.00026 -0.00003 -0.00002 0.00023 0.00023 0.00002 0.00002 0.00009 0.00003 0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00007 0.00000 -0.00001 4.08443 2.76995 1.93716 1.93402 2.95255 2.98228 2.09271 2.87165 2.09941 2.08426 2.87245 2.08873 2.09908 2.68802 2.66283 2.66084 2.67303 2.06734 2.68115 2.07122 2.66930 2.06724 1.99772 2.01157 1.96279 1.96031 2.05676 1.87474 1.80781 1.88134 1.87513 1.80316 1.90919 1.95841 1.92894 1.99632 1.86746 1.79974 1.96876 1.90361 1.98664 1.93172 1.87271 1.92575 2.24722 2.11015 1.91794 2.26840 2.09679 2.06179 2.11144 2.10994 2.08911 2.11206 2.08201 2.07477 2.08128 2.12710 2.08142 2.09884 2.10292 -1.05636 1.04250 -3.12205 2.91011 -1.27422 0.84442 2.75350 0.69890 -1.37076 0.51581 -1.53879 2.67474 -1.46790 2.76068 0.69103 -2.69441 1.43812 -0.64088 -0.51784 -2.66850 1.53569 1.47034 -0.68032 -2.75932 -0.33108 2.82218 1.70964 -1.42028 -2.46485 0.68841 0.33196 -2.82082 2.47071 -0.68207 -1.70170 1.42870 -0.00295 -3.13462 3.12804 -0.00363 3.13239 -0.01552 0.00355 3.13883 -3.12847 0.01681 0.00096 -3.13695 3.13208 -0.00090 -0.00320 -3.13618 0.00165 -3.13605 3.13962 0.00192 -3.13464 0.00305 -0.00169 3.13599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.004448 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.530699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 10 3 19 20 4 5 12 6 13 14 7 15 16 7 8 9 10 17 11 18 11 21 2.1613 1.4656 1.025 1.0234 1.5624 1.5782 1.1074 1.5197 1.111 1.1029 1.5201 1.1053 1.1108 1.4224 1.4091 1.4081 1.4145 1.094 1.4188 1.096 1.4125 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 19 2 2 2 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 20 20 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 8 8 6 9 9 10 17 17 11 18 18 8 11 11 10 21 21 114.4844 115.28 112.4781 112.3198 117.8462 107.427 103.5748 107.7849 107.4299 103.3071 109.3866 112.2128 110.5107 114.3766 107.0142 103.1115 112.801 109.061 113.826 110.6765 107.3143 110.3378 128.7565 120.9025 109.8868 129.9735 120.1368 118.1379 120.973 120.8881 119.6952 121.0129 119.2915 118.8807 119.2538 121.8637 119.2634 120.2483 120.4879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 19 19 19 20 20 20 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 3 3 13 13 14 14 3 3 15 15 16 16 4 4 8 8 4 4 7 7 5 5 6 6 6 6 17 17 7 7 18 18 1 1 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 12 4 5 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 17 10 17 11 18 11 18 1 11 1 11 10 21 10 21 9 21 9 -60.3698 59.8834 -178.7248 166.8119 -72.9348 48.457 157.7943 40.0891 -78.5154 29.5827 -88.1225 153.273 -84.0621 158.2327 39.6282 -154.41 82.3706 -36.7612 -29.7009 -152.9204 87.9479 84.1997 -39.0198 -158.1515 -18.9876 161.6684 97.9275 -81.4165 -141.2416 39.4143 19.04 -161.5903 141.5761 -39.0542 -97.4668 81.903 -0.1708 -179.6123 179.2331 -0.2085 179.4884 -0.8743 0.2052 179.8425 -179.2611 0.9501 0.0536 -179.7352 179.45 -0.053 -0.1877 -179.6906 0.0957 -179.6818 179.8882 0.1107 -179.5982 0.1788 -0.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.0074699999999 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.947020 0.000000 6.635050 1.454042 0.000000 5.616248 2.489463 1.541912 0.000000 6.331258 2.489253 1.541716 2.467816 0.000000 4.320210 3.629404 2.343509 1.497617 2.387140 0.000000 4.848826 3.629454 2.343640 2.387318 1.497661 1.400405 0.000000 3.025946 4.953284 3.691025 2.591262 3.700728 1.384573 2.424525 0.000000 4.353150 4.953141 3.691079 3.700816 2.591194 2.424601 1.384453 2.828919 0.000000 2.080466 5.989353 4.655890 3.823223 4.252247 2.387206 2.768474 1.396483 2.433605 0.000000 3.031322 5.989309 4.655939 4.252311 3.823187 2.768578 2.387088 2.433535 1.396556 1.404069 0.000000 6.824371 2.082625 1.099181 2.158995 2.161107 2.788004 2.789224 3.999096 4.000847 4.910638 4.911408 0.000000 5.943074 2.642060 2.206548 1.095900 2.956729 2.131160 2.970047 3.028158 4.220460 4.254366 4.731691 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97365 -9.94672 -9.93096 -9.91224 -9.91071 -9.91026 -9.90805 -9.90759 -9.89921 -9.89713 -0.83439 -0.80264 -0.74555 -0.70579 -0.66861 -0.64349 -0.61201 -0.55608 -0.53486 -0.51714 -0.46170 -0.45813 -0.42836 -0.41276 -0.40447 -0.38384 -0.37730 -0.36290 -0.34580 -0.34144 -0.32121 -0.31204 -0.30366 -0.30029 -0.25705 -0.23393 -0.23126 -0.20410 -0.18194 -0.04940 -0.04463 -0.03869 0.03929 0.04702 0.05066 0.05660 0.09499 0.09815 0.10824 0.11285 0.12031 0.12552 0.14026 0.15272 0.17224 0.17304 0.18168 0.19103 0.19891 0.22968 0.23096 0.23763 0.25952 0.26438 0.26580 0.28057 0.29248 0.30947 0.32446 0.32782 0.33757 0.36733 0.37129 0.38859 0.39340 0.40130 0.40767 0.41577 0.42330 0.43345 0.44228 0.44665 0.47350 0.47858 0.48545 0.49630 0.50250 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.03416 0.96313 0.76290 1.02851 1.05849 0.34560 0.76749 0.85192 0.01358 0.03649 0.03072 1.15939 0.83097 0.84658 0.77793 0.95935 1.14169 0.96745 0.22123 0.43093 0.17389 1.17436 0.81412 0.73269 0.54968 0.81367 0.85536 0.92550 0.05400 0.03842 0.21716 1.17421 0.81414 0.72493 0.63440 0.86469 0.91221 0.92768 0.12164 0.16152 0.26056 1.17422 0.81410 0.72423 0.62854 0.87959 0.90566 0.91891 0.15350 0.15964 0.23869 1.17435 0.81382 0.75870 0.36478 0.92516 0.92094 0.76808 -0.09061 -0.14072 0.19507 1.17434 0.81382 0.75665 0.38197 0.91822 0.92833 0.76952 -0.07534 -0.16546 0.19957 1.17431 0.81396 0.75125 0.53448 0.91992 0.94965 0.78074 -0.03397 0.23602 0.21948 1.17433 0.81401 0.75188 0.53585 0.92550 0.94981 0.76920 0.04558 0.21371 0.24310 1.17446 0.81401 0.74524 0.67043 0.81458 0.92905 0.82117 0.03736 0.09268 0.29337 1.17437 0.81408 0.75646 0.49521 0.94160 0.91232 0.77335 0.06689 -0.00297 0.21998 0.52223 0.21540 0.51444 0.25041 0.51566 0.23780 0.51722 0.25545 0.51472 0.25158 0.51842 0.21538 0.52025 0.22622 0.51035 0.24818 0.51225 0.22765 0.51796 0.23434 1.9083 -1.9293 -0.6796 2.7975 -85.0355 -75.6336 -80.5315 -5.5922 -2.6093 -0.7275 -4.6353 4.7666 -0.1313 -5.5922 -2.6093 -0.7275 153.1667 -47.0114 -1.2590 43.4663 -47.4294 -10.1974 70.2687 -11.4417 0.6870 -2.8705 -3589.6354 -589.0435 -133.6232 -13.1031 -36.1961 163.2486 0.1879 2.7332 -0.9119 -720.6864 -623.0498 -130.9976 -11.7094 3.4690 59.1213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.0074699999999 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.136941 0.000000 6.808778 1.465644 0.000000 5.742429 2.515668 1.562416 0.000000 6.469045 2.607655 1.578235 2.467694 0.000000 4.425027 3.719305 2.417352 1.519679 2.409355 0.000000 4.968086 3.759227 2.426909 2.415647 1.520077 1.422442 0.000000 3.102460 5.056545 3.783709 2.641206 3.748849 1.409083 2.463256 0.000000 4.444696 5.118969 3.797063 3.747821 2.653922 2.452977 1.408051 2.853069 0.000000 2.161277 6.121127 4.762481 3.883614 4.310426 2.422073 2.806844 1.414546 2.442878 0.000000 3.106474 6.167125 4.788606 4.330428 3.908913 2.825073 2.444373 2.470999 1.418811 1.412546 0.000000 6.954681 2.084881 1.107433 2.173604 2.182727 2.835662 2.841823 4.059314 4.067734 4.978495 5.001569 0.000000 6.121103 2.636595 2.197205 1.110954 2.940059 2.174107 3.003392 3.120693 4.285226 4.357248 4.841318 3.068091 0.000000 5.915895 2.959870 2.227218 1.102921 3.422863 2.215719 3.312871 2.945061 4.564533 4.297021 4.965824 2.422272 1.779808 0.000000 7.088964 3.099903 2.250445 3.425353 1.105284 3.306846 2.211264 4.567939 2.955618 4.946367 4.316970 2.439121 3.996214 4.257207 0.000000 6.948242 2.737764 2.206718 2.936010 1.110759 2.995321 2.176412 4.283112 3.140557 4.821927 4.385861 3.072931 2.997962 3.988735 1.784994 0.000000 3.167025 5.448696 4.315574 2.933896 4.591838 2.183808 3.458819 1.094003 3.947059 2.187844 3.461464 4.559463 3.284238 2.889468 5.464110 5.094319 0.000000 5.281273 5.559382 4.344603 4.600104 2.957974 3.453461 2.184993 3.949044 1.096037 3.433220 2.176228 4.580972 5.107711 5.468671 2.911402 3.319353 5.043013 0.000000 8.325888 1.025039 2.108103 2.792043 2.901004 3.970382 4.019223 5.271796 5.349983 6.331475 6.384099 2.982507 2.493470 3.376131 3.536926 2.634642 5.643278 5.780091 0.000000 8.922915 1.023384 2.115770 3.432207 3.002444 4.515526 4.338640 5.883123 5.613649 6.862556 6.770058 2.380785 3.650421 3.820729 3.141296 3.151559 6.337529 5.898855 1.702985 0.000000 3.167355 7.192773 5.819127 5.423254 4.825121 3.918979 3.437428 3.458973 2.184832 2.181741 1.093948 5.990903 5.914896 6.048005 5.095201 5.250020 4.361128 2.506150 7.401253 7.747875 0.000000 2.6007579 0.2465532 0.2269964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3655 NPrTT= 18201 LenC2= 3548 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.05D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -414.369846198711 -414.423869442492 -0.054023243781 -414.562763966834 -0.138894524342 -414.562627182314 0.000136784520 -414.566456049489 -0.003828867176 -414.566841043509 -0.000384994019 -414.566857658630 -0.000016615121 -414.566859073761 -0.000001415131 -414.566859325913 -0.000000252152 -414.566859343866 -0.000000017953 -414.566859345465 -0.000000001599 -414.566859345623 -0.000000000157 -414.566859345630 -0.000000000007 -414.566859346 13 4.052001211725e+02 -2.061147661186e+03 6.899299302471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.50795394e-01 -7.59064113e-01 -2.67358425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022587659 0.008413830 0.000360012 0.015649596 0.006300163 0.001035419 0.012031514 0.001874484 -0.006437845 -0.002008571 -0.003163366 0.009579596 -0.012793067 0.001085376 0.009770196 0.001272634 0.003341132 -0.001745057 0.005267159 -0.010192836 -0.001598003 -0.004713934 0.011424918 0.000167120 -0.002386246 -0.004263080 0.000368174 0.005119069 -0.008636294 -0.000373824 -0.014709275 -0.007767988 0.000011557 -0.000448976 0.000226521 0.004415200 0.005610993 0.003849248 -0.006196214 0.002228724 0.006963600 -0.000441569 0.003487486 -0.007451199 0.000824224 0.006478053 -0.001353887 -0.006308707 -0.002621121 0.005862466 0.000264230 0.000081421 -0.007296557 0.000314445 -0.000096479 0.005889201 -0.011178331 0.010905038 -0.004016477 0.006883459 -0.005766360 -0.001089255 0.000285917 0.022587659 0.006794448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -414.578936282459 -414.578943015351 -0.000006732892 -414.578942981554 0.000000033797 -414.578943065457 -0.000000083903 -414.578943070592 -0.000000005135 -414.578943072804 -0.000000002212 -414.578943072859 -0.000000000055 -414.578943072874 -0.000000000015 -414.578943072869 0.000000000005 -414.578943073 9 4.044694844822e+02 -2.040419247450e+03 6.800720744684e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 -13.978102 -9.953118 -9.938288 -9.917484 -9.917279 -9.915951 -9.915360 -9.914144 -9.902606 -9.901638 -0.818124 -0.791508 -0.735715 -0.695899 -0.658472 -0.636675 -0.609781 -0.553784 -0.529361 -0.513256 -0.459783 -0.454560 -0.426703 -0.410923 -0.401427 -0.380933 -0.364974 -0.359356 -0.344673 -0.338170 -0.316465 -0.307901 -0.301757 -0.297682 -0.250904 -0.232367 -0.228126 -0.204719 -0.180956 -0.064216 -0.047196 -0.041863 0.040951 0.048356 0.050656 0.056250 0.087567 0.101986 0.104327 0.112249 0.115450 0.131642 0.137378 0.149254 0.159419 0.168153 0.171800 0.190138 0.193361 0.225762 0.227241 0.233298 0.243777 0.259432 0.265971 0.270356 0.289352 0.309869 0.323999 0.326313 0.334996 0.357702 0.368470 0.378271 0.383659 0.392802 0.403498 0.412134 0.417307 0.426111 0.435931 0.438272 0.461485 0.472690 0.482046 0.492453 0.499724 0.527544 0.562699 0.585811 0.608049 0.624463 0.633931 0.663334 0.685718 0.725649 0.750444 0.768536 0.789609 0.881477 0.894132 0.929822 0.943173 0.959127 0.964571 0.975483 1.005213 1.013013 1.035909 1.052766 1.106807 1.119875 1.135628 1.158550 1.208533 1.287925 1.337819 1.375294 1.423540 1.513037 12.902509 22.294516 22.517721 22.553061 22.578289 22.638527 22.668123 22.675227 22.704151 22.786851 31.484896 22.049238 15.957875 15.961025 15.953850 15.955642 15.954096 15.953902 15.955024 15.956265 15.956241 1.600845 1.592175 1.496252 1.538663 1.147008 1.480047 1.158818 1.487832 1.311089 1.453565 1.146485 1.093436 1.316341 1.163166 1.278324 1.274889 1.023687 1.263277 1.375150 1.067976 1.286274 1.286106 1.224991 1.296340 0.837214 0.572661 1.126049 0.987427 1.695498 1.258020 1.371584 1.435059 0.254153 0.265266 0.407395 1.086318 1.569899 1.123401 1.211532 1.121368 1.156785 1.075303 1.222364 1.201719 1.437446 1.398336 1.320737 1.408752 0.875421 1.335298 1.341588 1.163835 1.738355 1.254538 1.526962 1.248608 1.440505 1.360903 1.393885 1.344348 1.569465 1.735587 1.643754 2.389567 1.722162 1.713168 1.662298 1.964611 2.054112 2.145694 2.033040 1.687503 2.418145 2.048334 2.101977 2.131659 1.677012 1.975663 1.883197 1.640964 2.777547 1.816497 2.636197 2.791895 2.215499 1.995173 2.454405 1.152877 2.433757 2.254221 3.067546 2.853870 2.926670 2.960325 2.895360 2.865117 2.815737 2.787899 2.772799 2.598388 2.749473 2.721832 2.473822 2.585765 2.475857 2.731490 3.006427 2.876468 2.862157 3.141581 2.830548 57.403556 57.387701 57.409746 57.402197 57.413965 57.383345 57.385275 57.388782 57.384090 80.073020 4.044694844822D+02 PT852.600S 2017-07-16T10:18:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I N C C C C C C C C C H H H H H H H H H H 0.107018 -0.509428 -0.174968 -0.595981 -0.597077 0.310435 0.298363 -0.345832 -0.422967 -0.392342 -0.151292 0.262362 0.235147 0.246539 0.227329 0.233697 0.266193 0.253534 0.241476 0.260095 0.247698 0.00000 -9.91595 -9.91536 -9.91414 -9.90261 -9.90164 -0.81812 -0.79151 -0.73572 -0.69590 -0.65847 -0.63668 -0.60978 -0.55378 -0.52936 -0.51326 -0.45978 -0.45456 -0.42670 -0.41092 -0.40143 -0.38093 -0.36497 -0.35936 -0.34467 -0.33817 -0.31647 -0.30790 -0.30176 -0.29768 -0.25090 -0.23237 -0.22813 -0.20472 -0.18096 -0.06422 -0.04720 -0.04186 0.04095 0.04836 0.05066 0.05625 0.08757 0.10199 0.10433 0.11225 0.11545 0.13164 0.13738 0.14925 0.15942 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.03580 0.95712 0.75695 1.01873 1.05756 0.37815 0.77233 0.86049 0.01361 0.03649 0.03274 1.15927 0.83120 0.83022 0.75859 0.92149 1.19818 0.96925 0.18822 0.53176 0.19066 1.17443 0.81418 0.73163 0.55071 0.79919 0.84328 0.91923 0.04448 0.04158 0.20663 1.17427 0.81415 0.72332 0.65523 0.85142 0.90575 0.91815 0.11291 0.17716 0.23858 1.17429 0.81413 0.72206 0.66024 0.86066 0.89701 0.91176 0.13124 0.17516 0.22307 1.17441 0.81388 0.75735 0.40678 0.91092 0.91148 0.75969 -0.08547 -0.15576 0.20254 1.17440 0.81389 0.75528 0.41925 0.90712 0.91582 0.76325 -0.07815 -0.17106 0.20568 1.17436 0.81401 0.75132 0.55157 0.90396 0.94364 0.77724 -0.02298 0.22896 0.22916 1.17438 0.81405 0.75126 0.55424 0.90952 0.94071 0.76537 0.04655 0.20626 0.25065 1.17456 0.81401 0.74885 0.66053 0.78422 0.91575 0.81340 0.08010 0.05981 0.28437 1.17440 0.81412 0.75648 0.51382 0.93332 0.90471 0.77160 0.06729 0.00252 0.22734 0.51848 0.24165 0.50854 0.27444 0.51225 0.24203 0.51295 0.26170 0.50842 0.27473 0.51380 0.22418 0.51508 0.23966 0.50167 0.24066 0.50263 0.22262 0.51375 0.23937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I N C C C C C C C C C H H H H H H H H H H 0.080054 -0.578829 -0.125339 -0.570935 -0.569620 0.304193 0.294522 -0.351246 -0.412987 -0.335604 -0.165605 0.239870 0.217016 0.245727 0.225347 0.216859 0.262017 0.245259 0.257675 0.274748 0.246879 0.00000 1.13577188e+00 -6.68052536e-01 -2.03572011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8868 -1.6980 -0.5174 3.3889 -80.2459 -76.3170 -81.1701 -3.4065 -2.0323 -1.0309 -1.0016 2.9273 -1.9257 -3.4065 -2.0323 -1.0309 201.6384 -49.4773 -4.6949 44.9216 -40.7878 -7.3193 75.2793 -11.8931 -0.1924 -3.7915 -3604.5750 -615.5118 -136.1426 45.6205 -2.6087 179.6761 -4.5868 25.0129 -5.1141 -759.3418 -653.3239 -137.5068 -16.1908 8.9863 66.1438 0 -414.5789431 4.037E-9 2.897E-5 -0.744663,2.1764102,-1.4317472,-2.532676,-1.5109342,-0.7664426 C01 [X(C9H10I1N1)] 1.1357719 -0.6680525 -0.203572 @ -0.000016944 0.000043128 0.000009149 0.000026940 0.000042718 -0.000003667 -0.000054620 -0.000057086 0.000009041 -0.000038983 -0.000064962 0.000012882 -0.000038410 0.000055986 0.000009827 0.000037726 0.000022594 0.000005518 0.000007567 -0.000008066 0.000003980 -0.000041484 0.000039699 0.000000489 0.000006783 0.000025299 -0.000004014 0.000102425 -0.000017836 0.000001884 -0.000055704 0.000013645 0.000003359 0.000018294 -0.000017653 -0.000008548 0.000018849 0.000013635 -0.000001953 0.000026438 0.000008957 -0.000008749 -0.000004182 -0.000027040 -0.000011530 0.000000317 -0.000029405 -0.000008662 0.000014198 0.000006617 0.000008517 -0.000016731 0.000006757 0.000001466 0.000003434 -0.000042660 -0.000032890 0.000013477 -0.000045548 0.000009417 -0.000009392 0.000031221 0.000004483 249.0074699999999 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000131506 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.0074699999999 0 1 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10917.inp" -scrdir="/scratch/" chk=000131506-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000431 0.000097 0.022942 0.004434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.091340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.2987613197 131 299 131 39 39 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 21 21 21 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 0 249.0074699999999 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.136941 0.000000 6.808778 1.465643 0.000000 5.742429 2.515668 1.562416 0.000000 6.469045 2.607654 1.578235 2.467694 0.000000 4.425027 3.719304 2.417352 1.519679 2.409355 0.000000 4.968086 3.759226 2.426909 2.415647 1.520077 1.422442 0.000000 3.102460 5.056545 3.783710 2.641206 3.748850 1.409084 2.463256 0.000000 4.444695 5.118969 3.797063 3.747821 2.653923 2.452976 1.408051 2.853069 0.000000 2.161277 6.121126 4.762481 3.883614 4.310426 2.422072 2.806845 1.414545 2.442878 0.000000 3.106473 6.167125 4.788606 4.330429 3.908913 2.825073 2.444373 2.470999 1.418811 1.412546 0.000000 6.954681 2.084880 1.107433 2.173603 2.182727 2.835662 2.841823 4.059315 4.067735 4.978495 5.001569 0.000000 6.121103 2.636595 2.197206 1.110954 2.940059 2.174107 3.003392 3.120694 4.285225 4.357248 4.841318 3.068091 0.000000 5.915895 2.959870 2.227219 1.102921 3.422864 2.215719 3.312871 2.945062 4.564533 4.297021 4.965825 2.422271 1.779809 0.000000 7.088964 3.099902 2.250444 3.425353 1.105284 3.306845 2.211263 4.567939 2.955618 4.946366 4.316970 2.439121 3.996213 4.257207 0.000000 6.948242 2.737764 2.206718 2.936010 1.110759 2.995321 2.176412 4.283112 3.140558 4.821927 4.385862 3.072931 2.997962 3.988735 1.784993 0.000000 3.167025 5.448696 4.315574 2.933896 4.591838 2.183808 3.458820 1.094003 3.947058 2.187843 3.461464 4.559463 3.284239 2.889468 5.464109 5.094319 0.000000 5.281273 5.559381 4.344603 4.600104 2.957973 3.453460 2.184992 3.949044 1.096038 3.433220 2.176228 4.580972 5.107711 5.468671 2.911401 3.319353 5.043013 0.000000 8.325888 1.025039 2.108102 2.792043 2.901004 3.970381 4.019223 5.271796 5.349983 6.331475 6.384099 2.982507 2.493470 3.376131 3.536926 2.634642 5.643278 5.780091 0.000000 8.922915 1.023384 2.115770 3.432207 3.002444 4.515526 4.338639 5.883123 5.613649 6.862556 6.770058 2.380785 3.650421 3.820729 3.141296 3.151558 6.337529 5.898855 1.702985 0.000000 3.167355 7.192772 5.819127 5.423254 4.825121 3.918979 3.437428 3.458973 2.184831 2.181741 1.093947 5.990903 5.914896 6.048005 5.095200 5.250020 4.361128 2.506150 7.401253 7.747875 0.000000 C9H10IN 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 0 249.0074699999999 AuxInfo=1/0/N:9,11,8,5,4,7,6,10,3,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21INCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s3;s4;s4;s5;s5;s8;s9;s2;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6007584 0.2465532 0.2269964 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= 3655 NPrTT= 18201 LenC2= 3548 LenP2D= 12767. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.05D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -414.401615444811 -414.433607016055 -0.031991571244 -414.566723765817 -0.133116749762 -414.570579360884 -0.003855595067 -414.577975778917 -0.007396418033 -414.578941228185 -0.000965449268 -414.578997654858 -0.000056426673 -414.579000131036 -0.000002476178 -414.579000980133 -0.000000849097 -414.579001029771 -0.000000049637 -414.579001037632 -0.000000007861 -414.579001038144 -0.000000000512 -414.579001038165 -0.000000000021 -414.579001038163 0.000000000002 -414.579001038 14 4.044692714590e+02 -2.040418943454e+03 6.800719096368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602762. IVT= 71863 IEndB= 71863 NGot= 939524096 MDV= 902071253 LenX= 902071253 LenY= 902053651 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523751 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38537311. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.44D-15 1.52D-09 XBig12= 3.27D+02 8.19D+00. AX will form 66 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.44D-15 1.52D-09 XBig12= 5.10D+01 1.26D+00. 63 vectors produced by pass 2 Test12= 5.44D-15 1.52D-09 XBig12= 3.52D-01 1.90D-01. 63 vectors produced by pass 3 Test12= 5.44D-15 1.52D-09 XBig12= 1.72D-04 2.41D-03. 40 vectors produced by pass 4 Test12= 5.44D-15 1.52D-09 XBig12= 2.43D-08 3.71D-05. 4 vectors produced by pass 5 Test12= 5.44D-15 1.52D-09 XBig12= 1.44D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.52D-09 XBig12= 7.00D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 301 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.017 -5.181 111.595 1.784 1.567 59.537 318.715 -15.186 219.094 4.439 4.164 95.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.500S 2017-07-16T10:21:55.000+02:00 -13.97810 -9.95312 -9.93829 -9.91749 -9.91729 -9.91596 -9.91537 -9.91415 -9.90261 -9.90164 -0.81813 -0.79151 -0.73572 -0.69590 -0.65847 -0.63668 -0.60978 -0.55379 -0.52936 -0.51326 -0.45978 -0.45456 -0.42671 -0.41092 -0.40143 -0.38094 -0.36498 -0.35936 -0.34468 -0.33818 -0.31647 -0.30790 -0.30176 -0.29768 -0.25090 -0.23238 -0.22812 -0.20471 -0.18095 -0.06422 -0.04720 -0.04186 0.04098 0.04843 0.05067 0.05624 0.08757 0.10199 0.10432 0.11225 0.11545 0.13163 0.13738 0.14926 0.15941 0.16815 0.17180 0.19014 0.19337 0.22576 0.22725 0.23329 0.24377 0.25943 0.26596 0.27035 0.28936 0.30976 0.32397 0.32632 0.33499 0.35769 0.36838 0.37827 0.38368 0.39280 0.40350 0.41215 0.41729 0.42604 0.43588 0.43821 0.46146 0.47266 0.48202 0.49245 0.49975 0.52758 0.56269 0.58580 0.60806 0.62445 0.63393 0.66335 0.68573 0.72567 0.75049 0.76856 0.78963 0.88152 0.89413 0.92980 0.94318 0.95914 0.96456 0.97547 1.00520 1.01300 1.03591 1.05275 1.10681 1.11987 1.13563 1.15857 1.20851 1.28796 1.33782 1.37531 1.42355 1.51301 12.90251 22.29451 22.51772 22.55306 22.57828 22.63853 22.66812 22.67522 22.70414 22.78684 31.48490 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 I N C C C C C C C C C H H H H H H H H H H 0.080067 -0.578757 -0.125549 -0.570826 -0.569651 0.303950 0.294786 -0.351237 -0.413016 -0.335593 -0.165647 0.239897 0.217018 0.245706 0.225352 0.216885 0.262021 0.245277 0.257671 0.274749 0.246897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I N C C C C C C C C C 0.080067 -0.046337 0.114348 -0.108102 -0.127414 0.303950 0.294786 -0.089216 -0.167739 -0.335593 0.081250 0.00000 -1.22113807e+00 5.03791880e-01 -1.80522179e-01 1.98016609e+02 -5.18113487e+00 1.11594880e+02 1.78399123e+00 1.56651098e+00 5.95366483e+01 -3.7522 -0.0005 -0.0005 -0.0004 5.4937 16.0580 61.4847 120.1786 133.5601 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 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 61.4725 120.1734 133.5588 196.1390 213.0215 242.7237 286.5387 298.1133 412.8052 424.1803 438.0703 485.6245 525.3496 569.6491 612.2254 628.7499 698.7270 777.3448 814.9225 836.3726 848.6137 874.0809 899.5758 947.8815 973.2050 1025.1928 1054.4907 1092.3757 1114.2343 1125.2611 1131.5276 1172.9990 1214.1208 1220.3401 1245.6161 1273.0149 1282.0124 1293.1581 1368.0604 1378.4359 1398.5395 1449.7695 1455.8183 1465.8549 1574.2583 1603.1420 1638.7352 2959.1093 2962.3186 3002.4309 3043.9796 3067.3863 3131.7129 3155.8184 3165.0635 3459.2887 3589.8354 4.1361 3.4319 6.3478 2.3579 9.3066 1.3232 3.3832 2.3849 2.3603 2.4688 2.7175 3.4199 3.4745 1.5282 6.4265 5.8207 3.2642 3.3622 1.3222 3.4005 5.1434 1.3857 1.4848 1.3715 1.5542 3.2919 2.3018 1.5141 1.3416 1.7290 2.1172 1.9274 1.6923 1.3419 1.8057 1.7809 1.3249 1.2685 6.1711 1.4274 3.5634 1.0907 1.3144 2.0445 7.6375 7.6271 1.0973 1.0660 1.0690 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