Gaussian 09 GINC-KIMIK2105 CBGUSER 000005333 EM64L-G09RevD.01 14-Apr-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 164.14139999999998 0 1 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1186.inp" -scrdir="/scratch/" chk=000005333.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 000005333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 16 17 9 18 19 7 8 10 12 11 13 10 11 14 15 1.4561 1.4563 1.7086 1.746 1.0273 1.0273 1.4105 1.0113 1.0113 1.3948 1.3948 1.3948 1.0864 1.3949 1.0864 1.3949 1.3948 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 16 9 9 18 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 16 17 17 18 19 19 7 8 8 10 12 12 11 13 13 10 11 11 9 14 14 9 15 15 119.7788 108.82 108.3913 108.7177 108.516 100.9853 117.6487 117.6488 113.8724 120.0264 120.0411 119.9276 120.0054 119.9953 119.9993 120.0013 121.247 118.7506 119.9994 121.2488 118.7507 120.0192 119.985 119.9956 120.0031 119.3153 120.6816 120.0013 119.3082 120.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 18 18 19 19 1 1 8 8 1 1 7 7 6 6 12 12 6 6 13 13 5 5 11 11 5 5 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 17 16 17 16 17 7 8 7 8 7 8 10 11 10 11 10 12 10 12 11 13 11 13 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 15 -5.0406 137.1644 -137.0678 5.1371 108.8947 -108.9003 24.2583 -155.6815 155.8111 -24.1287 -89.9997 90.0605 0.4774 -179.6817 179.6796 -0.4796 -179.9445 0.4501 -0.0047 -179.6101 179.9444 -0.4432 0.0046 179.617 0.0001 -179.9363 179.6153 -0.3211 0.0001 179.9432 -179.6219 0.3211 179.8455 -0.219 0.0046 179.9401 -179.8456 0.2121 -0.0047 -179.947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3496 LenP2D= 12069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.63D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01085 0.01182 0.01484 0.01553 0.01560 0.01764 0.02000 0.02152 0.02157 0.02157 0.02158 0.02159 0.02245 0.02467 0.10331 0.10406 0.11574 0.15769 0.15883 0.15987 0.15993 0.16000 0.16000 0.16000 0.16307 0.17393 0.18990 0.22000 0.22773 0.24212 0.24994 0.24999 0.25322 0.28679 0.35152 0.35182 0.35232 0.35531 0.42113 0.42310 0.42350 0.43192 0.44125 0.45752 0.45759 0.45879 0.46483 0.46488 0.49037 0.55279 0.93222 RFO step: Lambda=-6.53565496D-06. 1 2 3 0.00129237 0.00000459 0.00000000 0.00002324 0.00002302 0.00002302 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.08592 3.08590 3.49081 3.50894 1.95522 1.95522 2.62527 1.92000 1.92001 2.65844 2.65844 2.65479 2.06890 2.65479 2.06890 2.70089 2.70089 2.07126 2.07126 2.15431 1.84384 1.88450 1.84383 1.88449 1.82698 1.87565 1.87559 1.96599 2.11071 2.11071 2.06170 2.07106 2.07107 2.14084 2.06957 2.09789 2.11541 2.06957 2.09789 2.11539 2.10228 2.10230 2.07858 2.10388 2.08884 2.09046 2.10388 2.08884 2.09046 0.09424 2.21434 -2.21424 -0.09415 2.08160 -2.08149 0.37677 -2.74306 2.74303 -0.37681 -1.58170 1.58165 -0.00168 3.13127 -3.13126 0.00169 -3.12539 -0.01085 -0.00647 3.10807 3.12538 0.01083 0.00647 -3.10808 -0.00196 3.13547 -3.11621 0.02122 0.00197 -3.13546 3.11623 -0.02120 -3.14013 0.00563 0.00999 -3.12743 3.14013 -0.00563 -0.00999 3.12743 -0.00090 -0.00089 0.00086 0.00075 -0.00026 -0.00026 -0.00002 -0.00001 -0.00001 -0.00022 -0.00022 -0.00011 -0.00007 -0.00011 -0.00007 -0.00011 -0.00011 -0.00004 -0.00004 0.00005 0.00007 -0.00007 0.00007 -0.00007 -0.00005 -0.00030 -0.00029 0.00032 0.00004 0.00004 -0.00008 -0.00011 -0.00011 0.00022 -0.00012 0.00005 0.00007 -0.00012 0.00005 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00006 0.00000 0.00005 -0.00006 0.00005 0.00009 -0.00009 -0.00005 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00215 -0.00215 0.00687 -0.00032 -0.00074 -0.00074 -0.00068 0.00005 0.00005 0.00011 0.00010 -0.00034 0.00002 -0.00034 0.00002 0.00028 0.00027 0.00005 0.00005 -0.00097 0.00048 0.00073 0.00050 0.00069 -0.00169 -0.00386 -0.00384 0.00177 0.00037 0.00037 -0.00073 0.00030 0.00029 -0.00058 0.00034 -0.00057 0.00023 0.00033 -0.00057 0.00023 0.00030 0.00030 -0.00059 0.00025 0.00018 -0.00043 0.00025 0.00018 -0.00043 0.00097 -0.00156 0.00152 -0.00100 0.00126 -0.00126 0.00010 -0.00001 -0.00003 -0.00014 0.00004 -0.00007 0.00029 0.00088 -0.00089 -0.00029 -0.00048 -0.00074 -0.00035 -0.00061 0.00048 0.00075 0.00035 0.00062 0.00023 -0.00008 0.00051 0.00019 -0.00024 0.00008 -0.00052 -0.00020 0.00047 0.00078 -0.00012 0.00019 -0.00046 -0.00078 0.00013 -0.00019 -0.00026 -0.00026 0.00239 0.00213 0.00061 0.00061 0.00032 -0.00002 -0.00002 -0.00031 -0.00031 0.00002 -0.00009 0.00002 -0.00009 -0.00023 -0.00023 -0.00007 -0.00007 0.00043 0.00000 -0.00040 0.00001 -0.00037 0.00038 -0.00074 -0.00071 -0.00092 0.00004 0.00004 -0.00008 -0.00052 -0.00053 0.00106 -0.00064 0.00058 0.00007 -0.00064 0.00058 0.00007 -0.00024 -0.00025 0.00048 -0.00014 0.00016 -0.00002 -0.00014 0.00016 -0.00002 0.00122 -0.00069 0.00069 -0.00122 0.00094 -0.00097 0.00030 -0.00024 0.00026 -0.00028 0.00029 -0.00025 0.00038 -0.00089 0.00089 -0.00038 -0.00013 0.00050 0.00041 0.00104 0.00013 -0.00049 -0.00041 -0.00103 -0.00074 -0.00015 -0.00138 -0.00079 0.00074 0.00014 0.00137 0.00078 -0.00019 -0.00078 0.00107 0.00047 0.00019 0.00078 -0.00106 -0.00047 -0.00242 -0.00241 0.00926 0.00181 -0.00013 -0.00013 -0.00036 0.00003 0.00003 -0.00021 -0.00021 -0.00031 -0.00007 -0.00031 -0.00007 0.00004 0.00004 -0.00002 -0.00002 -0.00053 0.00048 0.00033 0.00051 0.00032 -0.00131 -0.00467 -0.00462 0.00069 0.00041 0.00041 -0.00081 -0.00023 -0.00024 0.00048 -0.00030 0.00001 0.00030 -0.00030 0.00000 0.00031 0.00006 0.00005 -0.00011 0.00011 0.00034 -0.00045 0.00012 0.00034 -0.00045 0.00214 -0.00220 0.00216 -0.00218 0.00215 -0.00219 0.00041 -0.00025 0.00023 -0.00043 0.00033 -0.00032 0.00067 0.00000 0.00000 -0.00067 -0.00061 -0.00024 0.00006 0.00043 0.00062 0.00026 -0.00006 -0.00041 -0.00051 -0.00023 -0.00087 -0.00060 0.00050 0.00023 0.00085 0.00058 0.00028 0.00000 0.00094 0.00066 -0.00027 0.00000 -0.00094 -0.00066 3.08350 3.08349 3.50007 3.51075 1.95509 1.95509 2.62492 1.92004 1.92004 2.65824 2.65823 2.65447 2.06884 2.65447 2.06884 2.70093 2.70093 2.07124 2.07124 2.15378 1.84432 1.88483 1.84433 1.88481 1.82567 1.87098 1.87096 1.96669 2.11112 2.11112 2.06089 2.07083 2.07084 2.14131 2.06927 2.09789 2.11571 2.06927 2.09790 2.11570 2.10234 2.10235 2.07846 2.10399 2.08918 2.09001 2.10399 2.08918 2.09000 0.09638 2.21214 -2.21208 -0.09633 2.08375 -2.08368 0.37718 -2.74331 2.74325 -0.37724 -1.58137 1.58132 -0.00101 3.13127 -3.13126 0.00102 -3.12600 -0.01109 -0.00641 3.10849 3.12600 0.01110 0.00641 -3.10849 -0.00247 3.13524 -3.11709 0.02062 0.00247 -3.13524 3.11708 -0.02062 -3.13985 0.00563 0.01093 -3.12677 3.13985 -0.00563 -0.01093 3.12677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000900 0.000204 0.008660 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.860607e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 16 17 9 18 19 7 8 10 12 11 13 10 11 14 15 1.633 1.633 1.8473 1.8568 1.0347 1.0347 1.3892 1.016 1.016 1.4068 1.4068 1.4049 1.0948 1.4049 1.0948 1.4292 1.4292 1.0961 1.0961 -DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = 0.0009|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 16 9 9 18 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 16 17 17 18 19 19 7 8 8 10 12 12 11 13 13 10 11 11 9 14 14 9 15 15 123.4328 105.6444 107.9736 105.6434 107.9734 104.6782 107.467 107.4632 112.6431 120.935 120.9347 118.1269 118.663 118.6638 122.6609 118.5775 120.2 121.2039 118.5778 120.2004 121.2032 120.4519 120.4526 119.0936 120.5435 119.6816 119.7744 120.5432 119.6819 119.7745 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 6 6 2 2 3 3 4 4 18 18 19 19 1 1 8 8 1 1 7 7 6 6 12 12 6 6 13 13 5 5 11 11 5 5 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 16 17 16 17 16 17 7 8 7 8 7 8 10 11 10 11 10 12 10 12 11 13 11 13 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 5.3997 126.8724 -126.8669 -5.3941 119.2667 -119.2605 21.5875 -157.1659 157.1638 -21.5897 -90.6249 90.6216 -0.0961 179.4086 -179.408 0.0967 -179.0715 -0.6216 -0.3707 178.0792 179.0712 0.6207 0.3704 -178.0801 -0.1121 179.6492 -178.5457 1.2156 0.1126 -179.6489 178.5469 -1.2145 -179.9163 0.3226 0.5723 -179.1888 179.9161 -0.3227 -0.5726 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.14139999999998 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.456146 0.000000 1.456261 2.519403 0.000000 1.708643 2.577805 2.576262 0.000000 5.946237 6.552539 6.555060 6.494013 0.000000 1.745990 2.602524 2.604630 2.665505 4.200248 0.000000 2.725771 2.958387 3.854042 3.455497 3.705366 1.394838 0.000000 2.725613 3.851815 2.960544 3.455974 3.705155 1.394812 2.415900 0.000000 4.535773 5.182577 5.185177 5.143366 1.410468 2.789783 2.415993 2.416038 0.000000 4.023906 4.335275 4.990409 4.649160 2.429736 2.415949 1.394842 2.789678 1.394864 0.000000 4.023876 4.987960 4.337751 4.649589 2.429296 2.415991 2.789676 1.394942 1.394840 2.415900 0.000000 2.890977 2.609277 4.207868 3.536050 4.568674 2.167491 1.086418 3.408657 3.391924 2.140952 3.875894 0.000000 2.890740 4.205986 2.610843 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0.48306 -0.12515 0.27921 0.05640 0.63134 -0.40643 0.24913 -0.48824 0.48398 0.29981 0.87300 -0.19660 -0.04894 0.15075 -0.09968 0.00955 -0.02415 0.24686 0.00752 -0.12398 -0.07144 -0.23063 -0.18246 0.21224 0.57584 -0.47822 -0.05195 -0.35670 0.11033 -0.06588 -0.25795 -0.10924 0.02214 -0.17542 -0.00668 0.03678 0.05285 -0.47926 -0.17684 -0.28820 0.13706 -0.44463 2.19007 0.05794 1.30450 -0.03867 -0.12235 0.36321 -1.16676 -0.69129 -0.08064 -0.42820 -0.03386 -0.10032 -0.97674 0.01702 0.03713 -0.25780 -0.25767 0.24114 -0.02057 -0.51615 0.29273 -0.17927 -0.07144 0.00446 0.00152 0.02581 -0.07077 -0.01638 0.04236 0.01325 0.01946 0.00527 0.00610 -0.00363 -0.02530 0.01432 -0.00228 -0.01449 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74090 1.22758 0.97480 1.00659 1.15621 0.39644 1.80097 1.80088 1.79700 0.20803 0.20682 0.20919 0.76418 0.76520 0.70929 0.48324 0.18897 0.44053 1.13254 0.85905 0.95780 1.01569 1.22432 1.01780 1.16514 0.45396 0.31790 0.42127 1.13254 0.85905 0.95781 1.01565 1.22334 1.01775 1.16607 0.45361 0.31802 0.42175 1.15925 0.83122 0.82130 0.80268 1.20297 0.97743 0.93285 0.57536 0.26242 0.25767 1.15903 0.83142 0.81063 0.75962 0.94333 0.98379 1.22555 0.19715 0.21452 0.57279 1.17419 0.81397 0.74444 0.51731 0.84581 0.94912 0.89000 -0.10940 0.05535 0.24642 1.17437 0.81404 0.75538 0.51886 0.92985 0.94750 0.74745 -0.02081 0.13212 0.21139 1.17437 0.81404 0.75536 0.51905 0.92986 0.94751 0.74744 -0.02041 0.13220 0.21152 1.17444 0.81406 0.77473 0.28579 0.83173 0.96483 0.77306 -0.07340 -0.25813 0.17573 1.17427 0.81413 0.74639 0.52156 0.92225 0.92221 0.81448 0.12124 0.09870 0.25935 1.17427 0.81413 0.74638 0.52165 0.92222 0.92220 0.81445 0.12136 0.09865 0.25935 0.51435 0.21439 0.51437 0.21436 0.51786 0.24792 0.51784 0.24799 0.48144 0.16825 0.48140 0.16816 0.49686 0.19437 0.49687 0.19433 -5.7099 0.0005 -3.6443 6.7738 -59.9476 -68.1018 -75.1706 0.0123 -12.4357 -0.0125 7.7924 -0.3618 -7.4306 0.0123 -12.4357 -0.0125 -145.7121 -0.0019 -1.8310 -43.1771 0.0433 -41.2129 2.4032 -0.0098 -9.2543 -0.0024 -1783.4662 -409.8735 -211.8788 0.2355 -99.5904 0.0250 -0.0293 -19.1038 0.0214 -407.9420 -385.7992 -112.0692 -0.0452 -24.3763 -0.0318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.632997 0.000000 1.632989 2.876069 0.000000 1.847256 2.775962 2.775938 0.000000 6.050095 6.730692 6.730698 6.773318 0.000000 1.856849 2.825939 2.825929 2.932327 4.193358 0.000000 2.816532 3.095989 4.084736 3.709894 3.728683 1.406788 0.000000 2.816541 4.084757 3.096005 3.709869 3.728687 1.406786 2.468632 0.000000 4.660872 5.389204 5.389204 5.443632 1.389235 2.804123 2.461127 2.461124 0.000000 4.124788 4.479380 5.210746 4.922472 2.446496 2.417314 1.404854 2.838428 1.429247 0.000000 4.124796 5.210763 4.479393 4.922456 2.446507 2.417316 2.838434 1.404853 1.429249 2.464148 0.000000 2.928951 2.634755 4.408063 3.735306 4.625564 2.174201 1.094815 3.452316 3.460928 2.183099 3.932725 0.000000 2.928975 4.408106 2.634802 3.735261 4.625568 2.174204 3.452320 1.094817 3.460924 3.932721 2.183093 4.342436 0.000000 4.984376 5.068309 6.184419 5.712211 2.688927 3.413645 2.167934 3.934466 2.190881 1.096065 3.458595 2.514940 5.028675 0.000000 4.984387 6.184440 5.068331 5.712186 2.688944 3.413647 3.934470 2.167935 2.190882 3.458593 1.096063 5.028677 2.514932 4.366830 0.000000 2.372812 2.665930 3.472673 1.034658 7.396966 3.583578 4.077043 4.568689 6.078540 5.350985 5.733759 3.819422 4.697345 5.999411 6.596367 0.000000 2.372763 3.472694 2.665828 1.034660 7.396879 3.583496 4.568652 4.076911 6.078451 5.733704 5.350864 4.697348 3.819255 6.596333 5.999273 1.722010 0.000000 6.629897 7.117569 7.461419 7.332226 1.016023 4.795511 4.057010 4.556546 2.100827 2.660451 3.372385 4.786419 5.520738 2.469049 3.702368 7.853157 8.041897 0.000000 6.629905 7.461423 7.117587 7.332225 1.016023 4.795515 4.556544 4.057020 2.100825 3.372375 2.660463 5.520736 4.786427 3.702352 2.469070 8.041974 7.853062 1.742961 0.000000 2.2630036 0.5274932 0.4779776 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3467 LenP2D= 11878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.42D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.041783023858 -890.038294042802 0.003488981056 -890.382663478431 -0.344369435629 -890.412730786802 -0.030067308371 -890.525667765299 -0.112936978497 -890.528914994597 -0.003247229298 -890.530174826055 -0.001259831458 -890.530352583185 -0.000177757130 -890.530356009933 -0.000003426748 -890.530327753912 0.000028256021 -890.530327961050 -0.000000207138 -890.530327872211 0.000000088839 -890.530328024036 -0.000000151826 -890.530328029365 -0.000000005328 -890.530328029712 -0.000000000347 -890.530328029805 -0.000000000093 -890.530328029813 -0.000000000008 -890.530328029794 0.000000000018 -890.530328030 18 8.887088090587e+02 -3.548441000128e+03 1.043241217340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24645411e+00 1.79958445e-04 -1.43377787e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.072136464 -0.000150759 -0.085785925 0.054548791 0.150734641 0.062103319 0.054589949 -0.150553070 0.061917596 0.023723068 0.000110764 -0.048928606 0.018047515 0.000112968 0.000090017 -0.039229582 -0.000149539 0.001809962 -0.001723939 0.010697138 -0.001400989 -0.001852242 -0.010666989 -0.001404117 -0.044263720 -0.000085951 -0.000721884 0.009249303 0.015599956 0.000166495 0.009384963 -0.015655754 0.000195573 0.005491112 0.003788468 0.001752373 0.005510573 -0.003815616 0.001744369 -0.003600153 0.004598732 0.000016456 -0.003591558 -0.004551240 0.000018894 -0.003333305 -0.000320969 0.004168788 -0.003321340 0.000343669 0.004228723 -0.003750786 0.001908084 0.000013617 -0.003742185 -0.001944535 0.000015337 0.150734641 0.037355103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.592589488894 -890.592621853910 -0.000032365016 -890.592489443738 0.000132410172 -890.592672647730 -0.000183203992 -890.592681705641 -0.000009057910 -890.592681825074 -0.000000119433 -890.592681895211 -0.000000070137 -890.592681896321 -0.000000001110 -890.592681896386 -0.000000000065 -890.592681896562 -0.000000000176 -890.592681896559 0.000000000003 -890.592681897 11 8.872324602958e+02 -3.486131210937e+03 1.013287632665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -88.301377 -18.758646 -18.758645 -14.032161 -14.023370 -9.977812 -9.947897 -9.932555 -9.932529 -9.924081 -9.924061 -7.892078 -5.911703 -5.910627 -5.909181 -0.971507 -0.875165 -0.866029 -0.810442 -0.791790 -0.702656 -0.700907 -0.628247 -0.583025 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74104 1.22737 0.97774 1.00518 1.14689 0.58287 1.79844 1.79700 1.79522 0.20910 0.20751 0.21017 0.71678 0.71584 0.66885 0.51661 0.25897 0.48047 1.13287 0.85891 0.97885 1.01350 1.21486 0.88009 1.16661 0.49733 0.33129 0.47517 1.13287 0.85891 0.97885 1.01350 1.21479 0.88026 1.16651 0.49729 0.33139 0.47511 1.15967 0.83074 0.85851 0.86779 1.11911 0.96743 0.88491 0.49948 0.20874 0.32091 1.15902 0.83141 0.81155 0.75806 0.95086 0.98622 1.21962 0.18649 0.22554 0.55852 1.17437 0.81399 0.74527 0.57399 0.76796 0.94322 0.88672 -0.08663 -0.00047 0.25741 1.17440 0.81407 0.75661 0.53331 0.92365 0.94203 0.74440 -0.01430 0.11800 0.21359 1.17440 0.81407 0.75660 0.53331 0.92367 0.94201 0.74441 -0.01423 0.11793 0.21359 1.17447 0.81413 0.77350 0.30520 0.83295 0.95099 0.76440 -0.06783 -0.24025 0.17981 1.17432 0.81418 0.74606 0.53602 0.91070 0.90952 0.81291 0.11910 0.09706 0.26593 1.17432 0.81418 0.74606 0.53602 0.91069 0.90953 0.81291 0.11905 0.09711 0.26593 0.50777 0.21449 0.50777 0.21449 0.51349 0.25630 0.51349 0.25630 0.48668 0.18285 0.48668 0.18285 0.49398 0.19148 0.49398 0.19148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 0.943946 -0.549482 -0.549484 -0.717289 -0.687301 -0.075832 -0.205764 -0.205758 0.512630 -0.385796 -0.385794 0.277745 0.277741 0.230211 0.230212 0.330467 0.330466 0.314541 0.314540 0.00000 -2.51760473e+00 -6.49345481e-04 -1.08279698e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3991 -0.0017 -2.7522 6.9659 -55.1199 -69.2602 -78.2336 -0.0009 -12.1914 -0.0036 12.4180 -1.7223 -10.6957 -0.0009 -12.1914 -0.0036 -147.5990 -0.0389 12.6186 -46.6247 -0.0201 -40.1011 -1.5429 0.0000 -6.1229 0.0031 -1780.4051 -453.8904 -251.2667 -0.1035 -114.9913 -0.1557 0.0069 24.1070 0.0255 -441.2012 -414.3054 -123.4807 -0.0100 -16.7971 -0.0331 0 -890.5926819 6.649E-9 4.196E-4 9.2325048,-1.2805232,-7.9519816,-0.0006774,-9.0639914,-0.002664 C01 [X(C6H8N2O2S1)] -2.5176047 -0.0006493 -1.082797 @ 0.001339985 0.000005612 0.001483457 -0.000354518 -0.000771779 -0.000307389 -0.000352902 0.000767053 -0.000305583 0.000754416 -0.000003222 -0.001302244 0.000124586 -0.000001904 -0.000010744 -0.001293309 0.000001572 0.000027115 0.000194355 0.000014836 0.000025921 0.000195819 -0.000018417 0.000025213 0.000072869 0.000000498 -0.000056790 0.000088476 -0.000087824 0.000019518 0.000087015 0.000091205 0.000019156 -0.000031415 -0.000066227 -0.000039760 -0.000031117 0.000067638 -0.000038822 -0.000026646 -0.000060726 0.000010955 -0.000026750 0.000059823 0.000010800 -0.000317748 -0.000070062 0.000226895 -0.000316984 0.000071570 0.000223093 -0.000052855 -0.000039923 -0.000005394 -0.000053274 0.000040276 -0.000005399 164.14139999999998 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000005333 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12331.inp" -scrdir="/scratch/" chk=000005333-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.001465 0.000421 0.010691 0.003282 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.270795e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.0184551621 134 308 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.632997 0.000000 1.632989 2.876069 0.000000 1.847256 2.775963 2.775937 0.000000 6.050094 6.730692 6.730697 6.773318 0.000000 1.856849 2.825940 2.825929 2.932327 4.193358 0.000000 2.816531 3.095989 4.084736 3.709894 3.728682 1.406788 0.000000 2.816541 4.084757 3.096006 3.709869 3.728687 1.406785 2.468632 0.000000 4.660872 5.389204 5.389203 5.443632 1.389235 2.804122 2.461126 2.461123 0.000000 4.124788 4.479380 5.210747 4.922472 2.446496 2.417314 1.404854 2.838428 1.429246 0.000000 4.124796 5.210763 4.479393 4.922456 2.446507 2.417315 2.838433 1.404853 1.429249 2.464148 0.000000 2.928951 2.634756 4.408063 3.735306 4.625564 2.174201 1.094815 3.452316 3.460927 2.183099 3.932725 0.000000 2.928975 4.408106 2.634802 3.735261 4.625568 2.174204 3.452320 1.094817 3.460924 3.932722 2.183093 4.342436 0.000000 4.984376 5.068309 6.184419 5.712211 2.688927 3.413645 2.167934 3.934465 2.190881 1.096065 3.458595 2.514939 5.028675 0.000000 4.984387 6.184440 5.068331 5.712187 2.688944 3.413646 3.934470 2.167935 2.190882 3.458593 1.096064 5.028677 2.514933 4.366830 0.000000 2.372812 2.665931 3.472672 1.034658 7.396966 3.583578 4.077043 4.568688 6.078540 5.350985 5.733758 3.819423 4.697344 5.999411 6.596367 0.000000 2.372764 3.472695 2.665828 1.034660 7.396880 3.583496 4.568653 4.076911 6.078452 5.733705 5.350864 4.697349 3.819255 6.596333 5.999274 1.722010 0.000000 6.629896 7.117569 7.461418 7.332226 1.016023 4.795511 4.057010 4.556545 2.100828 2.660451 3.372385 4.786418 5.520738 2.469049 3.702368 7.853157 8.041897 0.000000 6.629904 7.461422 7.117587 7.332225 1.016023 4.795514 4.556544 4.057019 2.100825 3.372374 2.660463 5.520736 4.786427 3.702352 2.469070 8.041973 7.853062 1.742961 0.000000 C6H8N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:19SO1O1NNC3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s5;s7s9;s8s9;s7;s8;s10;s11;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 2.2630037 0.5274933 0.4779776 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= 3741 NPrTT= 18782 LenC2= 3467 LenP2D= 11878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.42D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.060078622266 -889.726886285280 0.333192336986 -890.114026996269 -0.387140710989 -889.673480895641 0.440546100628 -890.587545149783 -0.914064254142 -890.590831989014 -0.003286839232 -890.592535959791 -0.001703970776 -890.592622166496 -0.000086206705 -890.592650424615 -0.000028258119 -890.592654959031 -0.000004534416 -890.592655685813 -0.000000726782 -890.592691656640 -0.000035970827 -890.592691722107 -0.000000065466 -890.592691723425 -0.000000001319 -890.592691917067 -0.000000193642 -890.592691945193 -0.000000028126 -890.592691947427 -0.000000002234 -890.592691947605 -0.000000000178 -890.592691947665 -0.000000000060 -890.592691947669 -0.000000000004 -890.592691948 20 8.872324317738e+02 -3.486131207031e+03 1.013287628147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 3.97D+02 1.44D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 1.86D+02 3.82D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 5.55D-01 1.52D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 4.52D-04 2.78D-03. 46 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 1.58D-07 5.26D-05. 9 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 6.45D-12 4.24D-07. 3 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 2.78D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.584 0.000 109.401 -2.056 0.000 64.674 305.507 -0.001 278.771 9.121 0.001 127.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.700S 2017-04-14T04:55:54.000+02:00 -88.30138 -18.75864 -18.75864 -14.03217 -14.02336 -9.97781 -9.94790 -9.93256 -9.93253 -9.92408 -9.92406 -7.89208 -5.91170 -5.91063 -5.90918 -0.97151 -0.87516 -0.86603 -0.81044 -0.79179 -0.70266 -0.70091 -0.62825 -0.58303 -0.55534 -0.50165 -0.49718 -0.47341 -0.46908 -0.43944 -0.41791 -0.41385 -0.39836 -0.38205 -0.36932 -0.36437 -0.32727 -0.30193 -0.26636 -0.24843 -0.24566 -0.23561 -0.23385 -0.22751 -0.19802 -0.07608 -0.06349 -0.05701 -0.00702 0.01033 0.01503 0.04179 0.06281 0.08640 0.08886 0.09763 0.12885 0.14199 0.14287 0.16122 0.16162 0.20501 0.21781 0.26004 0.26301 0.28830 0.30993 0.31766 0.32125 0.33252 0.33734 0.36922 0.36950 0.37943 0.38084 0.39308 0.40236 0.41988 0.42506 0.43105 0.44663 0.45389 0.47395 0.49568 0.50655 0.55031 0.55718 0.58630 0.59926 0.60707 0.61649 0.63380 0.66171 0.69638 0.71010 0.72094 0.77778 0.79006 0.79273 0.81896 0.84327 0.88125 0.89069 0.91449 0.93700 0.94941 0.95871 0.97767 1.00925 1.02901 1.10486 1.12147 1.17486 1.19640 1.31858 1.37223 1.40682 1.44577 1.53589 5.04640 5.06168 5.10435 7.35618 22.25333 22.51446 22.55406 22.60837 22.68309 22.75490 31.38871 31.46937 41.43703 41.44747 191.59642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 0.943990 -0.549480 -0.549483 -0.717257 -0.687282 -0.075915 -0.205756 -0.205750 0.512620 -0.385804 -0.385802 0.277752 0.277747 0.230209 0.230210 0.330459 0.330457 0.314543 0.314542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.943990 -0.549480 -0.549483 -0.056341 -0.058197 -0.075915 0.071996 0.071997 0.512620 -0.155595 -0.155592 0.00000 2.47976709e+00 -6.22491210e-05 1.16692609e+00 1.64583567e+02 1.20121203e-05 1.09400869e+02 -2.05583718e+00 1.85431989e-04 6.46737746e+01 -13.3012 -0.0020 0.0015 0.0020 1.1761 3.5758 17.3049 83.6007 106.3488 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 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 15.5359 83.5910 106.3138 135.2056 175.9849 238.4043 267.7471 284.3728 322.6461 364.7677 403.9790 405.4950 414.1842 418.4475 425.2372 476.7561 529.1349 601.8588 622.7157 726.8601 789.8405 801.9931 816.4815 819.9048 836.6888 900.0101 956.6105 966.1482 983.1795 1020.1824 1054.0416 1070.4983 1131.1324 1182.5512 1297.4614 1321.5734 1399.3172 1435.3926 1490.3474 1536.0724 1587.0853 1615.6953 1648.3261 3133.2325 3135.1253 3160.9960 3163.7910 3355.2217 3521.4134 3563.1070 3702.1672 3.3203 5.0475 1.5337 6.8616 5.1094 9.1191 2.5836 8.0101 4.6063 5.5918 1.1885 2.1645 2.9565 9.5383 1.2984 4.1165 2.7671 5.7757 6.9090 2.9019 6.8332 2.5432 1.2563 2.5338 1.8715 4.3548 1.3705 1.3551 4.7259 1.4198 2.5506 1.4498 1.1945 1.1177 1.2995 2.6410 5.6013 3.7662 2.9646 1.0859 7.3551 4.6592 1.2368 1.0891 1.0889 1.0954 1.0967 1.0415 1.0995 1.0452 1.1040 0.0005 0.0208 0.0102 0.0739 0.0932 0.3054 0.1091 0.3816 0.2825 0.4384 0.1143 0.2097 0.2988 0.9840 0.1383 0.5513 0.4565 1.2327 1.5785 0.9033 2.5116 0.9638 0.4935 1.0036 0.7719 2.0783 0.7389 0.7453 2.6916 0.8706 1.6696 0.9789 0.9005 0.9209 1.2889 2.7177 6.4621 4.5718 3.8797 1.5095 10.9154 7.1660 1.9798 6.2995 6.3061 6.4484 6.4678 6.9081 8.0329 7.8185 8.9153 2.9339 3.4091 39.4196 0.3579 0.0430 8.9451 5.2187 9.1435 1.7380 15.6158 0.1770 0.6130 0.0459 93.1457 256.4433 188.8439 74.3980 19.9267 0.4148 0.4624 38.0694 40.1225 0.4139 186.1292 84.9990 64.2054 0.1072 0.1360 6.3557 0.0281 58.9822 26.7743 11.1016 32.5770 4.3968 68.1128 5.2332 1.6256 70.7185 16.1477 8.1244 144.9710 260.3637 12.9829 11.8211 1.2819 11.6958 22.0134 21.2114 103.2388 25.7094 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.02 0.00 -0.03 -0.07 -0.10 0.03 -0.07 0.10 0.00 0.24 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.16 0.01 -0.01 -0.16 0.00 -0.01 0.00 -0.01 -0.01 0.16 0.01 -0.01 -0.16 -0.01 -0.01 0.29 0.01 -0.01 -0.29 -0.02 0.00 0.28 0.02 0.00 -0.28 -0.39 0.04 -0.28 0.39 0.04 0.28 -0.01 0.00 0.11 0.01 0.00 -0.11 -0.01 0.00 -0.02 -0.11 0.00 0.06 -0.11 0.00 0.06 0.29 0.00 0.08 -0.02 0.00 0.30 0.00 0.00 -0.20 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