Gaussian 09 GINC-KIMIK2080 CBGUSER 000064962 EM64L-G09RevD.01 30-May-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 118.0763 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2/rA:12N2NN2N2N2C3C3C3C3HHH/rB:s1;s2;;;s1;s3s4s6;s5s6;s4s5;s8;s2;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10375.inp" -scrdir="/scratch/" chk=000064962.chk nprocshared=4 mem=3GB #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 000064962 1 2 3 4 5 6 7 8 9 10 11 12 14 14 14 14 14 12 12 12 12 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 5 5 6 6 8 9 2 6 3 11 7 7 9 8 9 7 8 10 12 1.3405 1.3436 1.3391 1.0137 1.3362 1.3597 1.3633 1.3584 1.3699 1.448 1.3991 1.0802 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 7 8 1 1 7 3 3 4 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 3 11 11 7 9 9 7 8 8 4 6 6 6 10 10 5 12 12 102.2205 119.161 120.4024 120.4366 101.0488 110.9607 118.3381 107.5409 130.9052 121.5539 127.5896 110.0287 122.3817 116.0412 118.2053 125.7535 130.7245 114.7448 114.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 2 2 1 11 2 2 9 9 7 7 9 9 8 8 1 1 8 8 1 1 7 7 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 2 2 6 6 3 3 7 7 7 7 9 9 8 8 9 9 7 7 7 7 8 8 8 8 3 11 7 8 7 7 4 6 3 6 5 12 6 10 4 12 3 4 3 4 5 10 5 10 -0.0449 179.9992 0.0223 -179.9891 0.0461 -179.998 -179.9966 -0.0265 179.9978 0.031 -0.0292 179.9933 0.0132 -179.9879 0.0071 179.9846 0.0029 179.9748 -179.9871 -0.0151 -179.9966 0.0047 -0.0093 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 12 12 12 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= 1830 NPrTT= 9789 LenC2= 1782 LenP2D= 6996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.17D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01889 0.02004 0.02019 0.02091 0.02127 0.02135 0.02166 0.02177 0.02256 0.14385 0.15999 0.16029 0.21469 0.23307 0.24390 0.27494 0.30445 0.35303 0.35362 0.36077 0.42083 0.45423 0.46278 0.49822 0.50474 0.51485 0.52215 0.55927 0.57740 0.64526 RFO step: Lambda=-2.76774930D-05 EMin= 1.88948275D-02 1 2 3 0.00166299 0.00000202 0.00000000 0.00000184 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.59377 2.62078 2.59228 1.92897 2.62425 2.59599 2.55570 2.55338 2.63486 2.74131 2.69086 2.07024 2.06664 1.76059 2.08520 2.10372 2.09426 1.76191 1.97281 2.06155 1.91054 2.32187 2.05077 2.21834 1.90654 2.15831 2.08383 2.05562 2.14374 2.23910 2.03348 2.01060 0.00066 -3.14144 -0.00035 3.14136 -0.00066 3.14143 -3.14136 0.00036 -3.14152 -0.00006 0.00012 3.14142 0.00005 3.14157 -0.00012 -3.14143 -0.00001 -3.14148 3.14149 0.00002 3.14146 -0.00005 -0.00001 -3.14152 -0.00087 -0.00094 -0.00092 -0.00021 -0.00043 0.00006 -0.00048 0.00005 0.00107 -0.00124 0.00029 -0.00026 -0.00004 -0.00052 0.00027 -0.00042 0.00015 0.00004 0.00021 0.00020 0.00073 -0.00066 -0.00007 0.00005 -0.00053 0.00048 -0.00015 0.00034 -0.00019 -0.00068 0.00069 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00004 0.00000 0.00018 -0.00016 -0.00015 -0.00016 0.00011 -0.00038 0.00000 -0.00004 -0.00006 0.00028 -0.00037 0.00017 0.00020 0.00016 -0.00005 -0.00008 -0.00010 0.00008 0.00002 -0.00013 0.00003 0.00010 -0.00001 0.00012 -0.00011 0.00002 0.00012 -0.00014 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00121 -0.00143 -0.00157 -0.00043 0.00009 -0.00035 -0.00141 -0.00040 0.00276 -0.00437 0.00080 -0.00072 -0.00026 -0.00202 0.00051 -0.00207 0.00156 0.00027 0.00082 0.00116 0.00295 -0.00223 -0.00072 -0.00023 -0.00170 0.00194 -0.00039 0.00229 -0.00190 -0.00280 0.00407 -0.00127 -0.00174 -0.00038 0.00092 0.00061 0.00174 0.00040 -0.00064 -0.00094 -0.00019 0.00015 -0.00032 0.00045 -0.00016 0.00005 0.00034 -0.00043 0.00001 -0.00028 0.00027 -0.00002 0.00036 0.00013 0.00003 -0.00020 -0.00116 -0.00139 -0.00162 -0.00043 0.00027 -0.00051 -0.00156 -0.00056 0.00288 -0.00475 0.00080 -0.00077 -0.00032 -0.00174 0.00014 -0.00190 0.00176 0.00042 0.00077 0.00107 0.00285 -0.00215 -0.00070 -0.00036 -0.00167 0.00204 -0.00040 0.00241 -0.00201 -0.00278 0.00419 -0.00141 -0.00169 -0.00037 0.00090 0.00060 0.00170 0.00039 -0.00062 -0.00092 -0.00019 0.00015 -0.00031 0.00045 -0.00016 0.00005 0.00033 -0.00042 0.00001 -0.00027 0.00026 -0.00002 0.00035 0.00013 0.00003 -0.00019 2.59262 2.61939 2.59066 1.92854 2.62451 2.59548 2.55414 2.55282 2.63773 2.73656 2.69166 2.06947 2.06632 1.75884 2.08534 2.10182 2.09603 1.76233 1.97358 2.06263 1.91339 2.31972 2.05007 2.21797 1.90487 2.16035 2.08343 2.05803 2.14173 2.23632 2.03767 2.00919 -0.00104 3.14137 0.00055 -3.14123 0.00104 -3.14137 3.14120 -0.00056 3.14148 0.00008 -0.00019 -3.14131 -0.00011 -3.14157 0.00021 3.14134 0.00000 3.14143 -3.14143 -0.00001 -3.14138 0.00008 0.00002 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001235 0.000401 0.007205 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396919e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 5 5 6 6 8 9 2 6 3 11 7 7 9 8 9 7 8 10 12 1.3726 1.3869 1.3718 1.0208 1.3887 1.3737 1.3524 1.3512 1.3943 1.4506 1.4239 1.0955 1.0936 -DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 3 2 7 8 1 1 7 3 3 4 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 6 3 11 11 7 9 9 7 8 8 4 6 6 6 10 10 5 12 12 100.8742 119.4733 120.5342 119.9925 100.95 113.0336 118.1183 109.4658 133.0336 117.5006 127.1013 109.2367 123.662 119.3944 117.7784 122.8271 128.291 116.5101 115.1989 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0007|-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 6 6 2 2 1 11 2 2 9 9 7 7 9 9 8 8 1 1 8 8 1 1 7 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 2 2 6 6 3 3 7 7 7 7 9 9 8 8 9 9 7 7 7 7 8 8 8 3 11 7 8 7 7 4 6 3 6 5 12 6 10 4 12 3 4 3 4 5 10 5 0.0376 180.0088 -0.0198 -180.0133 -0.0378 -180.0092 180.0134 0.0205 180.0044 -0.0036 0.0067 -180.0096 0.0031 -180.0016 -0.0067 180.0094 -0.0004 180.0064 -180.0058 0.001 -180.0076 -0.0027 -0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0763 AuxInfo=1/0/N:8,9,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2/rA:12N2NN2N2N2C3C3C3C3HHH/rB:s1;s2;;;s1;s3s4s6;s5s6;s4s5;s8;s2;s9;/rC:;;;;;;;;;;;; 0.000000 1.340540 0.000000 2.310754 1.339088 0.000000 3.544701 3.404055 2.418835 0.000000 3.642395 4.353087 4.070341 2.484415 0.000000 1.343624 2.089235 2.281979 2.460635 2.339134 0.000000 2.252756 2.065008 1.336154 1.359748 2.753257 1.448039 0.000000 2.494930 3.474907 3.598424 2.908738 1.358427 1.399092 2.484880 0.000000 3.941528 4.231813 3.539272 1.363305 1.369938 2.623427 2.243611 2.342809 0.000000 2.913379 4.117123 4.492893 3.987599 2.097426 2.211419 3.496780 1.080195 3.316959 0.000000 2.049368 1.013662 2.048396 4.342453 5.355573 3.058712 3.036814 4.415800 5.235751 4.955785 0.000000 5.027388 5.263687 4.451205 2.068486 2.071878 3.708940 3.225171 3.293883 1.086358 4.163242 6.255641 0.000000 4.0451543 1.7754223 1.2338739 -9.99243 -9.98301 -9.98255 -9.97360 -1.08600 -0.93580 -0.88987 -0.84474 -0.79746 -0.68851 -0.63193 -0.58787 -0.54704 -0.52724 -0.47843 -0.47711 -0.45357 -0.39614 -0.39238 -0.34034 -0.32483 -0.29233 -0.28156 -0.26171 -0.25948 -0.22369 -0.13234 -0.06211 -0.05407 0.03059 0.06703 0.09972 0.10769 0.12136 0.14981 0.16011 0.18894 0.19769 0.22729 0.23209 0.23528 0.24177 0.26969 0.28975 0.30528 0.31291 0.32778 0.34449 0.37145 0.38711 0.38768 0.39805 0.43291 0.43881 0.47207 0.48431 0.52933 0.53871 0.54662 0.56103 0.56273 0.57351 0.61074 0.63026 0.63917 0.66433 0.67146 0.72052 0.78919 0.79593 0.82349 0.90077 0.92565 0.97102 1.03899 1.09726 1.18345 1.20766 1.32549 1.37447 1.38623 1.42930 22.31005 22.44450 22.54400 22.63021 31.28747 31.44909 31.46593 31.47541 31.50534 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 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 -14.14943 -14.07727 -14.07265 -14.03479 -14.03157 -9.99243 -9.98301 -9.98255 -9.97360 -1.08600 -0.93580 -0.88987 -0.84474 -0.79746 -0.68851 -0.63193 -0.58787 -0.54704 -0.52724 -0.47843 -0.47711 -0.45357 -0.39614 -0.39238 -0.34034 -0.32483 -0.29233 -0.28156 -0.26171 -0.25948 -0.22369 -0.13234 -0.06211 -0.05407 0.03059 0.06703 0.09972 0.10769 0.12136 0.14981 0.16011 0.18894 0.19769 0.22729 0.23209 0.23528 0.24177 0.26969 0.28975 0.30528 0.31291 0.32778 0.34449 0.37145 0.38711 0.38768 0.39805 0.43291 0.43881 0.47207 0.48431 0.52933 0.53871 0.54662 0.56103 0.56273 0.57351 0.61074 0.63026 0.63917 0.66433 0.67146 0.72052 0.78919 0.79593 0.82349 0.90077 0.92565 0.97102 1.03899 1.09726 1.18345 1.20766 1.32549 1.37447 1.38623 1.42930 22.31005 22.44450 22.54400 22.63021 31.28747 31.44909 31.46593 31.47541 31.50534 0.00036 0.59298 0.00026 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.06188 0.01238 -0.08134 0.03700 0.00858 0.02762 0.00867 0.03160 0.02904 -0.02225 -0.00003 0.00297 -0.02156 -0.00101 0.00001 0.00005 -0.05503 -0.00005 0.03459 0.00003 -0.00884 -0.01494 0.00000 0.00001 0.00001 -0.01616 0.00003 0.04183 -0.03497 -0.02543 0.04114 0.01912 -0.00437 0.03411 0.00092 -0.00003 -0.01399 0.01685 0.01586 0.02551 0.00002 0.00001 -0.00367 0.01186 0.00426 0.00800 -0.00006 0.01434 0.00003 0.01511 0.00654 0.01807 0.00000 0.00340 -0.00654 0.01448 0.00011 -0.00001 0.02217 -0.01049 -0.00976 -0.02218 -0.00003 0.01149 -0.00893 -0.00293 0.00159 0.00113 0.00006 -0.00682 -0.00626 0.00834 0.02267 -0.02080 0.03201 0.01794 0.13041 -0.05911 -0.00952 0.00276 0.00320 -0.00778 -0.43715 0.03975 0.80248 -1.38732 -0.58429 0.00031 0.44324 0.00022 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.07886 0.01600 -0.10446 0.04752 0.01090 0.03573 0.01129 0.04119 0.03778 -0.02907 -0.00003 0.00375 -0.02811 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2.872102 1.351189 1.423943 2.457560 0.000000 4.069019 4.339402 3.611596 1.352419 1.394306 2.707238 2.273779 2.354912 0.000000 2.965725 4.175183 4.531038 3.966583 2.098963 2.217908 3.477901 1.095523 3.343722 0.000000 2.085556 1.020769 2.079347 4.422285 5.454888 3.107637 3.107374 4.502512 5.347330 5.036099 0.000000 5.162192 5.378644 4.531546 2.084560 2.106783 3.800000 3.268883 3.315357 1.093620 4.199260 6.373339 0.000000 4.0076416 1.6928739 1.1901436 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= 96 96 96 96 96 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 9789 LenC2= 1777 LenP2D= 6960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.39D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 96 96 96 96 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -427.282079149668 -426.936902149926 0.345176999742 -427.205192780347 -0.268290630421 -427.356645775052 -0.151452994705 -427.358650552576 -0.002004777524 -427.367244556976 -0.008594004399 -427.369448011234 -0.002203454259 -427.369790383962 -0.000342372728 -427.369837427455 -0.000047043494 -427.369845151200 -0.000007723744 -427.369845670282 -0.000000519082 -427.369840480240 0.000005190042 -427.369840541024 -0.000000060784 -427.369840519910 0.000000021114 -427.369840550836 -0.000000030926 -427.369840551329 -0.000000000493 -427.369840551362 -0.000000000033 -427.369840551384 -0.000000000022 -427.369840551383 0.000000000001 -427.369840551 19 4.261673322807e+02 -1.820545644201e+03 5.548582418005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72662748e-01 -7.41217227e-01 -1.52802481e-04 1 2 3 4 5 6 7 8 9 10 11 12 7 7 7 7 7 6 6 6 6 1 1 1 -0.024681096 -0.034373114 -0.000069954 -0.032295776 -0.005966030 0.000083322 -0.024008921 0.029514334 -0.000070919 0.014650337 -0.002185691 -0.000038775 0.000440167 -0.018958024 -0.000004385 0.003187696 0.002097366 0.000016635 0.041507858 -0.004648645 0.000057496 0.019008568 0.017523947 -0.000007627 0.003642978 0.023772956 0.000036274 -0.001230240 -0.009281890 0.000001749 -0.005511376 -0.000162873 0.000003281 0.005289804 0.002667664 -0.000007098 0.041507858 0.014958196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.378444230591 -427.378487094251 -0.000042863661 -427.378479017152 0.000008077099 -427.378502933008 -0.000023915856 -427.378505254640 -0.000002321632 -427.378505412770 -0.000000158131 -427.378505455102 -0.000000042332 -427.378505457503 -0.000000002400 -427.378505458031 -0.000000000528 -427.378505458056 -0.000000000025 -427.378505458062 -0.000000000006 -427.378505458 11 4.256340539097e+02 -1.807172594200e+03 5.485636812992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 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 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 -14.148926 -14.083286 -14.077629 -14.038364 -14.034509 -9.998271 -9.988494 -9.986090 -9.978924 -1.056076 -0.933061 -0.871359 -0.838531 -0.789125 -0.683290 -0.625324 -0.588049 -0.535519 -0.522020 -0.475194 -0.462442 -0.448666 -0.397623 -0.390153 -0.333230 -0.328069 -0.290443 -0.281726 -0.265220 -0.261765 -0.223339 -0.134440 -0.069306 -0.063035 0.022124 0.058888 0.091631 0.099522 0.108993 0.134131 0.142529 0.178076 0.185808 0.224980 0.232539 0.233322 0.240549 0.268046 0.276402 0.304568 0.315262 0.315290 0.326030 0.365084 0.385279 0.387389 0.389281 0.413587 0.434777 0.459098 0.478488 0.530381 0.531363 0.541386 0.557817 0.560092 0.568265 0.597460 0.620800 0.640607 0.655689 0.670648 0.709169 0.788920 0.794683 0.811804 0.899959 0.921709 0.974676 1.032146 1.088273 1.179396 1.194410 1.329378 1.370979 1.384427 1.429926 22.304466 22.436692 22.529270 22.616520 31.288915 31.440441 31.456920 31.466325 31.500204 22.045596 22.047659 22.047484 22.046006 22.046494 15.952437 15.956260 15.955288 15.951631 1.946899 1.842820 2.149256 2.169693 1.931994 1.783395 1.821702 1.752068 1.596644 1.830766 1.786448 1.297909 1.502870 1.403602 1.335810 1.438284 2.011465 1.543077 1.993998 2.016789 1.689950 1.922732 1.995208 1.865209 2.031097 1.765199 2.183072 2.193820 1.498086 2.060425 2.118284 2.098301 2.126867 1.642755 1.790805 1.123693 1.292912 1.455652 1.463833 1.695353 1.294593 1.429274 2.352588 2.139235 2.526325 2.595247 2.691088 1.482440 2.739623 1.851155 2.574141 1.979877 3.044452 1.972935 2.383660 1.972398 2.084068 2.008215 2.737228 1.785811 2.036598 2.231406 2.011211 2.168536 2.782059 2.953137 2.311369 2.350916 2.839484 2.678587 2.391055 3.068713 3.454040 2.715816 3.773915 3.872968 4.007942 4.227191 57.414053 57.399527 57.403526 57.389056 80.096461 80.056682 80.066318 80.063744 80.067445 4.256340539097D+02 PT218.600S 2017-05-30T05:52:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C H H H 0.005392 -0.329496 0.040728 0.048381 0.005088 0.017749 -0.084621 -0.263617 -0.350547 0.277312 0.375698 0.257931 0.00000 -9.99827 -9.98849 -9.98609 -9.97892 -1.05608 -0.93306 -0.87136 -0.83853 -0.78913 -0.68329 -0.62532 -0.58805 -0.53552 -0.52202 -0.47519 -0.46244 -0.44867 -0.39762 -0.39015 -0.33323 -0.32807 -0.29044 -0.28173 -0.26522 -0.26177 -0.22334 -0.13444 -0.06931 -0.06303 0.02212 0.05889 0.09163 0.09952 0.10899 0.13413 0.14253 0.17808 0.18581 0.22498 0.23254 0.23332 0.24055 0.26805 0.27640 0.30457 0.31526 0.31529 0.32603 0.36508 0.38528 0.38739 0.38928 0.41359 0.43478 0.45910 0.47849 0.53038 0.53136 0.54139 0.55782 0.56009 0.56826 0.59746 0.62080 0.64061 0.65569 0.67065 0.70917 0.78892 0.79468 0.81180 0.89996 0.92171 0.97468 1.03215 1.08827 1.17940 1.19441 1.32938 1.37098 1.38443 1.42993 22.30447 22.43669 22.52927 22.61652 31.28891 31.44044 31.45692 31.46632 31.50020 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 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 -14.14893 -14.08329 -14.07763 -14.03836 -14.03451 -9.99827 -9.98849 -9.98609 -9.97892 -1.05608 -0.93306 -0.87136 -0.83853 -0.78913 -0.68329 -0.62532 -0.58805 -0.53552 -0.52202 -0.47519 -0.46244 -0.44867 -0.39762 -0.39015 -0.33323 -0.32807 -0.29044 -0.28173 -0.26522 -0.26177 -0.22334 -0.13444 -0.06931 -0.06303 0.02212 0.05889 0.09163 0.09952 0.10899 0.13413 0.14253 0.17808 0.18581 0.22498 0.23254 0.23332 0.24055 0.26805 0.27640 0.30457 0.31526 0.31529 0.32603 0.36508 0.38528 0.38739 0.38928 0.41359 0.43478 0.45910 0.47849 0.53038 0.53136 0.54139 0.55782 0.56009 0.56826 0.59746 0.62080 0.64061 0.65569 0.67065 0.70917 0.78892 0.79468 0.81180 0.89996 0.92171 0.97468 1.03215 1.08827 1.17940 1.19441 1.32938 1.37098 1.38443 1.42993 22.30447 22.43669 22.52927 22.61652 31.28891 31.44044 31.45692 31.46632 31.50020 0.00028 0.59302 0.00026 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.06174 0.01161 0.07486 0.04863 0.00878 0.03036 0.01225 -0.03106 0.02997 -0.01913 0.00021 0.00002 -0.02184 -0.00609 -0.00001 -0.00005 -0.05691 0.00004 0.03348 -0.01043 0.00002 -0.01340 0.00000 -0.00001 0.00000 -0.02068 -0.00002 -0.06242 0.00555 -0.02696 0.03120 0.00429 0.02749 -0.01651 -0.00154 -0.00404 -0.00002 0.01300 0.02966 0.01227 0.00000 0.00042 -0.00435 0.01510 0.00130 0.01409 0.00526 0.00000 0.01026 0.00000 -0.00370 -0.01323 0.00645 -0.00001 -0.00559 0.00013 0.01757 0.00002 0.02427 -0.00689 -0.00725 -0.01603 -0.00001 0.00594 -0.01065 -0.00017 -0.00003 0.00107 0.00032 0.00551 -0.00476 -0.00534 -0.01893 -0.02104 -0.02450 -0.07785 0.11029 -0.06006 -0.00797 0.00301 -0.00261 -0.00477 -0.34321 -0.35370 -1.39166 -0.81092 -0.51522 0.00024 0.44327 0.00021 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.07873 0.01499 0.09610 0.06243 0.01115 0.03923 0.01592 -0.04041 0.03895 -0.02495 0.00040 0.00003 -0.02834 -0.00809 -0.00002 -0.00007 -0.07413 0.00006 0.04356 -0.01368 0.00003 -0.01745 0.00000 -0.00001 -0.00001 -0.02774 -0.00003 -0.08163 0.00675 -0.03522 0.04073 0.00527 0.03621 -0.02085 -0.00115 -0.00627 -0.00002 0.01833 0.03781 0.01538 0.00000 0.00061 -0.00645 0.01766 0.00389 0.02128 0.00681 0.00000 0.01736 0.00000 -0.00583 -0.01585 0.01147 -0.00001 -0.01018 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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 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.16013 0.82987 0.91994 0.82351 0.91441 0.99400 0.88927 0.04541 0.15995 0.27846 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3011 -1.6782 0.0004 2.8481 -43.9950 -58.1783 -51.2520 2.0202 -0.0021 0.0007 7.1468 -7.0365 -0.1102 2.0202 -0.0021 0.0007 -54.4581 -17.9545 0.0037 13.2378 14.0470 0.0028 -1.0580 1.0584 0.0038 0.0001 -642.6886 -393.7645 -50.0374 48.3695 -0.0453 -25.3737 0.0088 -0.0273 0.0087 -215.8132 -144.1998 -74.0327 0.0058 -0.0128 -1.7775 0 -427.3785055 6.774E-9 7.267E-4 5.3134642,-5.2314996,-0.0819646,1.5019749,-0.0015614,0.0004934 C01 [X(C4H3N5)] -0.9053321 -0.6602593 0.0001551 @ 0.000289493 0.000145643 0.000066651 0.001112605 0.000572699 -0.000074030 -0.000139833 -0.001144245 0.000065916 0.000074285 -0.000676088 0.000001807 -0.000324643 -0.000844194 0.000012403 -0.001976536 0.001901122 -0.000018915 0.000332774 -0.000971298 -0.000018958 0.000552046 -0.000797324 -0.000011450 0.000004739 0.002195211 -0.000025297 -0.000280717 0.000227654 0.000001481 0.000214612 -0.000292125 -0.000010002 0.000141176 -0.000317054 0.000010394 118.0763 AuxInfo=1/0/N:8,9,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2/rA:12N2NN2N2N2C3C3C3C3HHH/rB:s1;s2;;;s1;s3s4s6;s5s6;s4s5;s8;s2;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000064962 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0763 0 1 AuxInfo=1/0/N:8,9,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2/rA:12N2NN2N2N2C3C3C3C3HHH/rB:s1;s2;;;s1;s3s4s6;s5s6;s4s5;s8;s2;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4529.inp" -scrdir="/scratch/" chk=000064962-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 000064962 1 2 3 4 5 6 7 8 9 10 11 12 14 14 14 14 14 12 12 12 12 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 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 (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| 0.002231 0.000729 0.007410 0.002169 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.658267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.5963113869 96 228 96 31 31 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:8,9,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2/rA:12N2NN2N2N2C3C3C3C3HHH/rB:s1;s2;;;s1;s3s4s6;s5s6;s4s5;s8;s2;s9;/rC:;;;;;;;;;;;; 0.000000 1.372566 0.000000 2.370337 1.371774 0.000000 3.627526 3.479335 2.473294 0.000000 3.742036 4.442436 4.132231 2.471858 0.000000 1.386857 2.127330 2.315221 2.490121 2.396250 0.000000 2.317020 2.129304 1.388691 1.373742 2.759150 1.450638 0.000000 2.578044 3.543676 3.634456 2.872103 1.351189 1.423943 2.457561 0.000000 4.069020 4.339403 3.611596 1.352419 1.394307 2.707238 2.273779 2.354913 0.000000 2.965725 4.175183 4.531037 3.966582 2.098962 2.217908 3.477901 1.095523 3.343723 0.000000 2.085556 1.020769 2.079346 4.422286 5.454888 3.107637 3.107374 4.502511 5.347330 5.036098 0.000000 5.162192 5.378645 4.531547 2.084560 2.106783 3.800000 3.268883 3.315358 1.093619 4.199259 6.373339 0.000000 C4H3N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:8,9,6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2/rA:12N2NN2N2N2C3C3C3C3HHH/rB:s1;s2;;;s1;s3s4s6;s5s6;s4s5;s8;s2;s9;/rC:;;;;;;;;;;;; 4.0076405 1.6928736 1.1901433 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= 1830 NPrTT= 9789 LenC2= 1777 LenP2D= 6960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.39D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 96 96 96 96 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -427.292502911001 -426.930543880443 0.361959030558 -427.213257202069 -0.282713321627 -427.360986964140 -0.147729762070 -427.363508749100 -0.002521784960 -427.374967287628 -0.011458538528 -427.377985805611 -0.003018517983 -427.378461004044 -0.000475198433 -427.378513372451 -0.000052368408 -427.378519461394 -0.000006088943 -427.378520305706 -0.000000844312 -427.378505226211 0.000015079494 -427.378505261430 -0.000000035219 -427.378505255894 0.000000005537 -427.378505294494 -0.000000038601 -427.378505295695 -0.000000001201 -427.378505295785 -0.000000000090 -427.378505295800 -0.000000000015 -427.378505295809 -0.000000000009 -427.378505296 19 4.256340381893e+02 -1.807172463227e+03 5.485636083548e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11793312. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.17D-15 2.56D-09 XBig12= 2.77D+02 1.24D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.17D-15 2.56D-09 XBig12= 1.95D+02 3.40D+00. 36 vectors produced by pass 2 Test12= 5.17D-15 2.56D-09 XBig12= 1.43D+00 1.65D-01. 36 vectors produced by pass 3 Test12= 5.17D-15 2.56D-09 XBig12= 2.26D-03 8.79D-03. 34 vectors produced by pass 4 Test12= 5.17D-15 2.56D-09 XBig12= 4.90D-07 1.20D-04. 11 vectors produced by pass 5 Test12= 5.17D-15 2.56D-09 XBig12= 4.03D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 5.17D-15 2.56D-09 XBig12= 6.35D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 191 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.043 0.332 76.372 -0.005 0.002 30.864 238.162 -4.931 206.414 -0.012 0.009 46.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT214.600S 2017-05-30T05:53:39.000+02:00 -14.14893 -14.08329 -14.07763 -14.03837 -14.03451 -9.99827 -9.98850 -9.98609 -9.97892 -1.05608 -0.93306 -0.87136 -0.83853 -0.78913 -0.68329 -0.62532 -0.58805 -0.53552 -0.52202 -0.47519 -0.46244 -0.44867 -0.39762 -0.39015 -0.33323 -0.32807 -0.29044 -0.28173 -0.26522 -0.26177 -0.22334 -0.13444 -0.06931 -0.06303 0.02212 0.05889 0.09163 0.09952 0.10899 0.13413 0.14253 0.17807 0.18581 0.22498 0.23254 0.23333 0.24054 0.26805 0.27640 0.30457 0.31526 0.31529 0.32603 0.36508 0.38528 0.38739 0.38928 0.41358 0.43478 0.45909 0.47848 0.53038 0.53136 0.54138 0.55782 0.56009 0.56827 0.59746 0.62080 0.64061 0.65568 0.67065 0.70916 0.78892 0.79468 0.81180 0.89994 0.92170 0.97469 1.03214 1.08827 1.17940 1.19441 1.32938 1.37099 1.38442 1.42993 22.30447 22.43669 22.52927 22.61652 31.28891 31.44044 31.45692 31.46632 31.50020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C H H H -0.014941 -0.336033 0.013240 0.045238 -0.003975 0.046361 -0.058215 -0.260301 -0.332313 0.267565 0.375862 0.257511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N N C C C C -0.014941 0.039829 0.013240 0.045238 -0.003975 0.046361 -0.058215 0.007264 -0.074803 0.00000 9.23627593e-01 6.34402556e-01 1.54687318e-04 1.03043089e+02 3.31920218e-01 7.63715557e+01 -4.57469350e-03 2.46067758e-03 3.08644798e+01 -0.0008 -0.0006 0.0005 8.4539 13.1624 17.1463 221.0754 230.7200 422.9354 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 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 221.0707 230.7046 422.9350 435.2994 543.7668 604.0307 635.2156 637.1937 756.9078 758.9663 808.1525 863.2377 908.8228 918.4753 956.8623 1053.3489 1084.5597 1104.9334 1183.4081 1256.1863 1308.7455 1327.1196 1354.2312 1419.2295 1432.5347 1485.0649 1554.2195 3147.8995 3178.0814 3596.4238 6.9912 4.4469 4.3288 6.8264 10.9239 4.1709 8.9184 12.7316 8.5354 1.1253 5.7922 6.4736 1.5313 12.7877 1.5045 4.3375 6.5513 7.1591 5.8359 3.6805 5.4561 2.9142 1.7171 1.4900 1.7434 10.2091 7.7238 1.0936 1.0930 1.0838 0.2013 0.1395 0.4562 0.7621 1.9031 0.8966 2.1202 3.0456 2.8811 0.3819 2.2288 2.8422 0.7452 6.3559 0.8116 2.8355 4.5403 5.1497 4.8153 3.4219 5.5061 3.0241 1.8554 1.7682 2.1080 13.2657 10.9927 6.3846 6.5040 8.2590 0.8504 0.5126 0.7248 6.5095 1.9535 8.4734 2.6605 1.1094 5.5401 113.8081 8.3597 14.7051 25.1317 1.1607 0.3126 4.3703 36.9726 28.2069 0.9929 2.3734 17.2056 12.6269 20.0135 18.5263 10.4987 33.6601 38.6844 7.1471 10.3519 155.6493 7 7 7 7 7 6 6 6 6 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.27 0.00 0.00 0.14 0.00 0.00 -0.23 0.00 0.00 0.32 0.00 0.00 -0.37 0.00 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.61 0.00 0.00 0.36 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 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