Gaussian 09 GINC-KIMIK2124 CBGUSER 000076428 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0556 0 1 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21212.inp" -scrdir="/scratch/" chk=000076428.chk nprocshared=8 mem=31GB #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 000076428 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 4 4 5 6 7 7 4 6 8 5 6 5 7 9 10 11 1.2502 1.3663 1.3671 1.0114 1.3724 1.3145 1.375 1.4255 1.0808 1.0807 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 2 2 5 3 3 4 2 2 3 1 1 4 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 6 8 8 6 5 7 7 4 9 9 3 10 10 4 11 11 107.4468 126.4501 126.1031 104.7515 104.8367 125.2296 129.9337 111.1631 121.0151 127.8218 111.8019 122.0954 126.1026 124.2066 119.1841 116.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 4 4 8 8 6 6 5 5 2 2 7 7 2 2 5 5 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 5 7 5 7 3 10 3 10 4 9 2 10 3 9 3 9 1 11 1 11 -0.0088 179.9765 180.0 -0.0148 0.006 -179.9964 179.9972 -0.0051 -0.0054 -179.991 -0.0004 -179.9979 0.009 179.9933 -179.9753 0.009 179.9892 -0.0261 -0.0294 179.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1248 LenP2D= 4996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01752 0.02066 0.02132 0.02214 0.02293 0.02339 0.02346 0.02446 0.09809 0.16000 0.16020 0.16193 0.17592 0.22543 0.23862 0.29654 0.33432 0.35923 0.36065 0.41464 0.44218 0.45735 0.46657 0.51039 0.53990 0.58883 0.83114 RFO step: Lambda=-3.75786062D-06. 1 2 3 0.00186508 0.00000917 0.00000000 0.00000893 0.00000306 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.38584 2.66902 2.60956 1.92822 2.63046 2.56629 2.66819 2.75751 2.05436 2.05530 2.12067 1.88039 2.19325 2.20954 1.83785 1.82311 2.14924 2.31084 1.93716 2.12779 2.21824 1.94627 2.15555 2.18136 2.17451 2.10743 2.00120 0.00019 -3.14148 -3.14158 -0.00007 -0.00012 3.14141 -3.14153 0.00000 0.00014 3.14156 -0.00001 -3.14154 -0.00021 3.14157 3.14147 0.00007 -3.13620 -0.00495 0.00529 3.13654 0.00010 -0.00012 0.00023 -0.00002 0.00013 -0.00037 0.00009 -0.00012 -0.00003 0.00002 0.00009 0.00007 -0.00007 0.00000 0.00004 -0.00010 -0.00003 0.00013 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00003 0.00014 -0.00010 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00040 0.00036 -0.00039 0.00037 0.00008 0.00019 0.00029 -0.00007 0.00048 0.00021 -0.00047 0.00025 0.00021 0.00006 -0.00013 0.00098 -0.00007 -0.00091 0.00071 -0.00036 0.00123 -0.00087 -0.00009 0.00064 -0.00055 -0.00124 0.00039 0.00086 -0.00138 0.00157 -0.00016 -0.00006 -0.00006 0.00001 0.00000 0.00002 0.00010 -0.00005 0.00003 -0.00006 0.00002 0.00003 -0.00005 0.00008 -0.00001 0.00008 0.00000 -0.00450 0.00414 -0.00451 0.00414 -0.00015 0.00002 -0.00068 0.00005 -0.00061 -0.00014 0.00039 -0.00045 -0.00023 -0.00007 0.00020 -0.00085 -0.00027 0.00113 -0.00071 0.00020 -0.00213 0.00193 0.00016 -0.00078 0.00063 0.00121 -0.00004 -0.00116 0.00200 -0.00184 -0.00012 -0.00039 -0.00022 -0.00012 0.00005 0.00027 0.00023 0.00000 -0.00004 -0.00022 0.00005 -0.00003 0.00001 0.00038 0.00009 0.00019 -0.00010 -0.00293 0.00255 -0.00271 0.00277 -0.00007 0.00021 -0.00039 -0.00002 -0.00012 0.00007 -0.00008 -0.00021 -0.00003 -0.00001 0.00007 0.00013 -0.00035 0.00022 0.00000 -0.00017 -0.00090 0.00107 0.00007 -0.00015 0.00008 -0.00003 0.00034 -0.00031 0.00061 -0.00028 -0.00029 -0.00045 -0.00028 -0.00011 0.00005 0.00030 0.00033 -0.00004 -0.00001 -0.00029 0.00007 -0.00001 -0.00004 0.00046 0.00008 0.00028 -0.00010 -0.00743 0.00669 -0.00722 0.00691 2.38577 2.66923 2.60917 1.92819 2.63034 2.56637 2.66811 2.75730 2.05434 2.05529 2.12074 1.88052 2.19291 2.20976 1.83785 1.82294 2.14834 2.31190 1.93723 2.12764 2.21831 1.94624 2.15590 2.18105 2.17512 2.10715 2.00091 -0.00025 3.14142 3.14149 -0.00002 0.00018 -3.14145 -3.14157 -0.00001 -0.00015 -3.14156 -0.00002 -3.14158 0.00025 -3.14153 -3.14144 -0.00004 3.13956 0.00175 -0.00192 -3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000140 0.007105 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.695038e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 4 4 5 6 7 7 4 6 8 5 6 5 7 9 10 11 1.2625 1.4124 1.3809 1.0204 1.392 1.358 1.4119 1.4592 1.0871 1.0876 1.1222 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 4 6 5 2 2 5 3 3 4 2 2 3 1 1 4 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 6 8 8 6 5 7 7 4 9 9 3 10 10 4 11 11 107.7385 125.6641 126.5974 105.301 104.4563 123.1426 132.4012 110.9911 121.9132 127.0956 111.5132 123.5042 124.9827 124.5902 120.7467 114.6604 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 8 8 4 4 8 8 6 6 5 5 2 2 7 7 2 2 5 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 5 7 5 7 3 10 3 10 4 9 2 10 3 9 3 9 1 11 1 0.0111 180.0067 180.0007 -0.0038 -0.0069 -180.0104 -179.9963 0.0002 0.008 -180.002 -0.0006 -179.997 -0.0119 -180.0013 -180.0069 0.0038 180.3092 -0.2834 0.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004 1 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 3.623259 0.000000 4.330917 2.220759 0.000000 2.366148 1.366279 2.266490 0.000000 3.011003 2.172461 1.372447 1.375041 0.000000 4.560156 1.367137 1.314475 2.203599 2.128421 0.000000 1.250197 2.479031 3.659220 1.425461 2.537521 3.584146 0.000000 4.052790 1.011396 3.187587 2.128759 3.157586 2.126380 2.811432 0.000000 2.982802 3.229441 2.140188 2.209421 1.080811 3.155101 2.962485 4.190768 0.000000 5.598904 2.146396 2.137715 3.232782 3.183545 1.080697 4.560383 2.539207 4.172463 0.000000 2.031290 2.710960 4.402596 2.158417 3.466824 4.020024 1.103502 2.626599 4.026632 4.853276 0.000000 8.3788199 2.0402886 1.6407557 -9.95793 -9.93828 -0.98904 -0.96341 -0.84414 -0.72933 -0.61903 -0.59761 -0.56451 -0.50459 -0.44708 -0.43120 -0.42215 -0.39034 -0.37020 -0.35392 -0.28435 -0.23848 -0.23837 -0.21290 -0.10438 -0.01965 0.03013 0.04267 0.09066 0.10209 0.13827 0.14312 0.16373 0.18765 0.21851 0.24032 0.25833 0.27511 0.27878 0.29801 0.30104 0.33107 0.37171 0.37605 0.39333 0.43033 0.47197 0.48287 0.48995 0.50758 0.52010 0.57645 0.59556 0.60876 0.71393 0.72556 0.73140 0.75198 0.79154 0.80814 0.86098 0.88360 0.90974 1.06193 1.08998 1.15429 1.20504 1.33738 1.43568 1.63009 22.31099 22.45078 22.55392 22.65007 31.43142 31.48761 41.50715 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 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 -18.76575 -14.08493 -14.00907 -9.99585 -9.98038 -9.95793 -9.93828 -0.98904 -0.96341 -0.84414 -0.72933 -0.61903 -0.59761 -0.56451 -0.50459 -0.44708 -0.43120 -0.42215 -0.39034 -0.37020 -0.35392 -0.28435 -0.23848 -0.23837 -0.21290 -0.10438 -0.01965 0.03013 0.04267 0.09066 0.10209 0.13827 0.14312 0.16373 0.18765 0.21851 0.24032 0.25833 0.27511 0.27878 0.29801 0.30104 0.33107 0.37171 0.37605 0.39333 0.43033 0.47197 0.48287 0.48995 0.50758 0.52010 0.57645 0.59556 0.60876 0.71393 0.72556 0.73140 0.75198 0.79154 0.80814 0.86098 0.88360 0.90974 1.06193 1.08998 1.15429 1.20504 1.33738 1.43568 1.63009 22.31099 22.45078 22.55392 22.65007 31.43142 31.48761 41.50715 0.58055 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.02312 -0.11739 -0.00725 0.02770 0.03771 0.00004 0.01859 -0.02594 -0.01204 -0.00001 -0.01741 0.00347 0.05738 0.00002 0.00000 0.00002 0.00000 -0.00110 0.00000 0.00000 -0.00735 -0.00001 0.00813 -0.01998 -0.02096 -0.00808 -0.03859 0.01947 0.00182 0.00000 0.01475 0.01602 0.00000 -0.01684 -0.01154 -0.00001 0.01090 0.01662 0.00002 -0.01440 0.00960 -0.00065 -0.01073 0.03412 0.00004 -0.00001 -0.01541 0.01227 0.00001 -0.00103 0.00775 0.00108 0.00035 0.00464 0.00089 -0.00989 0.00400 0.00199 -0.00973 0.02561 -0.00062 -0.00371 0.01015 0.14865 -0.00358 0.00066 -0.00452 0.00240 0.00232 0.00007 -1.73061 0.45931 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.03071 -0.15618 -0.00968 0.03708 0.05072 0.00015 0.02495 -0.03484 -0.01611 -0.00002 -0.02333 0.00457 0.07662 0.00002 0.00000 -0.00004 0.00000 -0.00161 0.00000 0.00000 -0.00956 -0.00001 0.01012 -0.02733 -0.02800 -0.01110 -0.05113 0.02536 0.00205 0.00000 0.01836 0.02061 0.00000 -0.02272 -0.01580 -0.00001 0.01428 0.02221 0.00002 -0.02080 0.01363 0.00195 -0.01282 0.04697 0.00006 -0.00001 -0.02121 0.01659 0.00000 -0.00247 0.01294 0.00180 0.00019 0.00704 0.00082 -0.01632 0.00611 0.00283 -0.01602 0.04169 -0.00138 -0.00565 0.01667 0.24903 0.00112 -0.00006 0.00146 -0.00067 -0.00158 -0.00005 1.88566 0.00860 0.00012 0.00004 0.00011 0.00021 0.00012 -0.00008 0.08902 0.45623 0.02857 -0.11094 -0.15556 -0.00264 -0.07518 0.10524 0.04761 0.00006 0.06903 -0.01207 -0.22370 -0.00007 0.00000 0.00186 0.00002 0.00723 0.00001 0.00000 0.01984 0.00004 -0.00630 0.09093 0.07525 0.03596 0.12547 -0.05258 0.00105 -0.00003 -0.01577 -0.03687 0.00001 0.06231 0.05118 0.00002 -0.03068 -0.05933 -0.00008 0.09452 -0.05489 -0.07611 -0.00519 -0.15689 -0.00026 0.00001 0.07349 -0.04860 0.00007 0.03561 -0.09999 -0.01089 0.00748 -0.03889 0.01261 0.12990 -0.03140 -0.01662 0.12163 -0.30677 0.01946 0.03456 -0.13406 -2.16127 -0.00294 -0.00899 -0.00105 -0.00596 -0.00734 -0.00027 -0.45481 -0.00680 -0.00077 -0.00021 -0.00013 -0.00129 -0.00117 0.00020 0.06953 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-0.01494 0.01183 0.02141 0.00909 0.01124 -0.05838 0.07447 0.00003 -0.06279 -0.02269 -0.14136 -0.00009 -0.00001 -0.00515 -0.00007 -0.32808 0.00006 -0.00016 0.17988 -0.00061 -0.50205 -0.57632 0.09841 -0.13735 0.91475 -0.39555 -0.49699 -0.00067 1.85160 -0.44976 0.00029 -0.28377 -0.89432 0.00059 0.43145 0.61151 -0.00001 -0.51847 -0.42923 -2.01394 -1.55171 0.10133 -0.00167 -0.00045 -0.11419 0.49206 -0.00546 -1.63354 0.72121 0.47282 -0.19996 0.24678 -0.74544 -1.84851 -0.06838 1.24528 -1.38702 2.55690 0.53091 -0.36028 0.28843 -1.69407 -0.12515 -0.08897 -0.08188 -0.00356 -0.07332 0.00740 -0.12741 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13255 0.85915 0.98060 0.85617 1.20303 1.21767 0.94218 0.32200 0.32503 0.34416 1.15914 0.83106 0.83955 0.70168 1.00219 1.01843 1.12177 0.08682 0.16294 0.44520 1.15979 0.83034 0.89520 0.72487 1.03445 1.04129 0.85526 0.10299 0.09773 0.29224 1.17425 0.81412 0.76781 0.25766 0.90326 0.86939 0.87631 -0.11466 -0.07304 0.23209 1.17434 0.81414 0.76879 0.50152 0.85260 0.97875 0.78858 0.09015 0.17379 0.20270 1.17435 0.81423 0.78195 0.40864 0.89898 0.88035 0.82381 0.09987 0.14031 0.20407 1.17451 0.81404 0.78842 0.43617 0.90379 0.93985 0.69486 0.10233 0.13792 0.17675 0.49206 0.18926 0.51372 0.19474 0.51430 0.21988 0.51954 0.32322 1.9178 4.8735 0.0006 5.2373 -50.4181 -33.5141 -41.1574 2.9048 -0.0011 0.0005 -8.7216 8.1824 0.5391 2.9048 -0.0011 0.0005 29.2094 9.0850 -0.0034 -3.0367 23.1616 0.0006 -2.7075 -1.3330 -0.0005 0.0004 -711.8447 -155.1185 -40.1848 15.3152 0.0048 12.9456 -0.0031 0.0031 -0.0036 -143.0093 -114.0141 -41.9841 0.0034 -0.0025 -0.0473 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 3.691696 0.000000 4.452689 2.264198 0.000000 2.411438 1.412386 2.310693 0.000000 3.128058 2.232509 1.391981 1.411945 0.000000 4.664258 1.380921 1.358025 2.256156 2.186212 0.000000 1.262531 2.525409 3.745566 1.459209 2.627071 3.654918 0.000000 4.089315 1.020368 3.244031 2.171743 3.223661 2.151327 2.832451 0.000000 3.119910 3.294205 2.172408 2.242104 1.087121 3.223462 3.058855 4.259964 0.000000 5.710183 2.178981 2.172733 3.299690 3.241458 1.087617 4.642019 2.591099 4.239262 0.000000 2.074132 2.704532 4.455394 2.180628 3.541979 4.036103 1.122209 2.583344 4.122544 4.877455 0.000000 8.0316051 1.9462295 1.5666089 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1245 LenP2D= 4957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -338.986810786232 -338.884593968161 0.102216818071 -339.077879822146 -0.193285853986 -339.089705082040 -0.011825259893 -339.095033712225 -0.005328630185 -339.097239277718 -0.002205565493 -339.097355013045 -0.000115735327 -339.097357426105 -0.000002413060 -339.097358351203 -0.000000925099 -339.097349844432 0.000008506772 -339.097349846533 -0.000000002102 -339.097349894853 -0.000000048319 -339.097349913126 -0.000000018273 -339.097349920979 -0.000000007853 -339.097349921301 -0.000000000323 -339.097349921305 -0.000000000004 -339.097349921306 -0.000000000001 -339.097349921 17 3.381719064143e+02 -1.338002132210e+03 3.878220430311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 4160749568 MDV= 4155963832 LenX= 4155963832 LenY= 4155957307 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54511275e-01 1.91740168e+00 2.30664358e-04 1 2 3 4 5 6 7 8 9 10 11 8 7 7 6 6 6 6 1 1 1 1 -0.015113186 -0.015203220 -0.000008827 0.012006870 0.029378568 0.000019334 0.010746120 -0.034665637 -0.000004058 -0.019461520 -0.001691176 -0.000018831 -0.001313763 -0.039283018 0.000014591 0.023276584 0.035111427 -0.000009163 -0.010971578 0.008271905 0.000015171 -0.001169798 0.007294401 0.000000221 -0.003509978 -0.003044315 -0.000003468 0.005374406 0.001496155 -0.000000805 0.000135841 0.012334912 -0.000004165 0.039283018 0.014494887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -339.104384617540 -339.104449227477 -0.000064609937 -339.104447669926 0.000001557552 -339.104450067456 -0.000002397531 -339.104450077067 -0.000000009610 -339.104450128131 -0.000000051064 -339.104450131083 -0.000000002952 -339.104450131508 -0.000000000425 -339.104450131551 -0.000000000043 -339.104450131561 -0.000000000009 -339.104450131560 0.000000000001 -339.104450132 11 3.376199568252e+02 -1.326208914282e+03 3.822969156411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 4160749568 MDV= 4155963832 LenX= 4155963832 LenY= 4155957307 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= 3081 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 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 -18.769388 -14.089497 -14.015258 -10.002041 -9.987275 -9.966577 -9.947132 -0.968665 -0.956428 -0.831629 -0.720351 -0.613103 -0.592948 -0.556125 -0.499521 -0.443587 -0.418529 -0.417997 -0.392618 -0.371396 -0.349999 -0.280223 -0.240433 -0.236834 -0.215056 -0.108340 -0.030552 0.025028 0.029203 0.084306 0.092376 0.128335 0.133523 0.152004 0.179317 0.209532 0.242834 0.258399 0.265802 0.279526 0.281123 0.295002 0.331002 0.352286 0.371625 0.395773 0.413792 0.429802 0.460710 0.479722 0.492992 0.514122 0.570523 0.573168 0.606698 0.709711 0.713416 0.722050 0.752990 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0.15462 0.03359 0.00014 0.00001 -0.05541 -0.00025 0.00182 -0.00008 0.00002 -0.00363 0.00018 0.07795 -0.12950 0.02281 0.01316 -0.01294 -0.07794 0.00113 -0.00054 -0.10571 0.08974 0.00048 -0.02137 -0.15114 -0.00060 0.06185 -0.14288 -0.00030 -0.03294 0.02666 -0.01774 -0.12138 0.03136 -0.00140 -0.09750 -0.00516 -0.08066 0.00534 0.07149 0.07324 -0.01705 0.00268 -0.00055 -0.12658 0.13824 -0.04279 0.02049 1.10577 0.69189 0.58090 0.52218 0.09012 -0.02564 0.02606 0.02444 -0.00581 -0.00105 0.01764 0.01038 -0.00084 -0.00015 0.00101 0.00096 0.00211 0.00045 0.00288 0.00247 -0.00846 0.00463 0.00771 -0.01878 -0.00622 -0.00739 0.01583 0.02657 0.12964 -0.00334 0.05036 0.11949 0.01380 -0.00006 0.00003 -0.08108 -0.00038 -0.01249 -0.00048 0.00023 -0.09424 -0.00078 0.21117 -0.79562 0.04885 -0.01967 0.09865 -0.78882 0.08944 -0.00610 -0.89831 2.06264 -0.13779 1.14678 -2.15016 -0.00180 0.25059 -0.80955 -0.00205 -0.10505 -0.00679 -0.30357 -0.54070 -0.06868 -0.00560 -0.05413 -0.00549 -1.29475 -0.20264 -1.68330 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-0.05956 -0.02238 -0.14660 -0.00180 -0.00035 -0.02398 0.00152 -0.32742 0.00321 -0.00343 0.20663 -0.00385 -0.61462 -0.55375 0.06003 0.04330 0.88999 -0.44216 -0.25906 0.00765 1.46591 -1.14509 -0.06263 0.85169 -0.42021 0.00637 -0.18840 0.52973 0.00030 -0.31972 -0.49670 0.19847 -2.16110 0.50454 -0.03340 -0.59708 -0.03371 0.24587 -0.21973 -0.88815 1.18480 0.95538 -0.13666 0.28207 -0.71067 -1.78044 0.00822 1.39190 -1.11550 2.45381 0.33962 -0.34506 0.37415 -1.62714 -0.11913 -0.08298 -0.07513 -0.01065 -0.07497 0.01685 -0.12605 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13258 0.85912 0.98245 0.86108 1.18684 1.21926 0.94496 0.31767 0.33533 0.34833 1.15921 0.83107 0.83704 0.72715 0.98865 1.00687 1.11285 0.10543 0.17918 0.45083 1.15990 0.83027 0.89908 0.75927 1.02449 1.01271 0.84998 0.12277 0.11081 0.30138 1.17438 0.81417 0.76608 0.31444 0.87936 0.84181 0.86558 -0.12187 -0.07925 0.24309 1.17441 0.81418 0.76944 0.51648 0.84273 0.96620 0.77662 0.08373 0.16787 0.21198 1.17442 0.81429 0.78261 0.41865 0.88854 0.86554 0.81136 0.09299 0.12635 0.21313 1.17457 0.81407 0.78756 0.45652 0.88606 0.93277 0.68821 0.09659 0.13677 0.18170 0.48791 0.19327 0.51027 0.20353 0.50964 0.22335 0.51143 0.33991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C H H H H -0.187609 -0.398285 -0.070660 0.302198 -0.323648 -0.187875 -0.154814 0.318822 0.286200 0.267010 0.148662 0.00000 7.81930237e-01 1.87862441e+00 -2.14706630e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9875 4.7750 -0.0055 5.1721 -51.0160 -33.1893 -41.6429 3.2123 0.0117 0.0055 -9.0666 8.7601 0.3065 3.2123 0.0117 0.0055 32.7723 9.0693 0.0126 -3.0590 23.9215 -0.0309 -2.6247 -1.2816 0.0010 -0.0036 -748.8161 -159.7903 -41.1966 21.3790 0.1140 15.1292 0.0408 -0.0069 0.0313 -149.0118 -119.4498 -43.6691 0.0521 -0.0165 0.6884 0 -339.1044501 3.883E-9 2.638E-4 -6.7408028,6.5129494,0.2278534,2.3882483,0.0086672,0.0040827 C01 [X(C4H4N2O1)] 0.7819302 1.8786244 -0.0021471 @ -0.000147988 0.000013016 -0.000398703 -0.000218625 -0.000041394 -0.000072091 0.000130663 0.000371114 0.000023987 -0.000188186 0.000217064 -0.000259021 -0.000088293 -0.000056744 -0.000044963 0.000205819 -0.000472567 0.000008153 0.000305003 -0.000114088 0.001101872 -0.000025895 -0.000029839 -0.000000438 0.000056361 0.000009145 0.000003233 0.000013744 0.000012873 0.000013639 -0.000042603 0.000091421 -0.000375668 92.0556 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000076428 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9969.inp" -scrdir="/scratch/" chk=000076428-Freq.chk nprocshared=8 mem=31GB #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 000076428 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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| 0.001102 0.000264 0.005148 0.001947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.586196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 267.1875945686 78 184 78 25 25 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 3.691695 0.000000 4.452688 2.264198 0.000000 2.411438 1.412386 2.310693 0.000000 3.128058 2.232510 1.391981 1.411945 0.000000 4.664257 1.380922 1.358024 2.256156 2.186212 0.000000 1.262530 2.525409 3.745566 1.459210 2.627072 3.654918 0.000000 4.089315 1.020368 3.244031 2.171744 3.223662 2.151328 2.832451 0.000000 3.119910 3.294205 2.172409 2.242103 1.087121 3.223462 3.058855 4.259965 0.000000 5.710183 2.178981 2.172733 3.299690 3.241458 1.087617 4.642019 2.591099 4.239262 0.000000 2.074131 2.704532 4.455394 2.180629 3.541980 4.036104 1.122209 2.583345 4.122544 4.877456 0.000000 C4H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,7.1/rA:11O1NN2C3C3C3C3HHHH/rB:;;s2;s3s4;s2s3;s1s4;s2;s5;s6;s7;/rC:;;;;;;;;;;; 8.0316052 1.9462295 1.5666089 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= 1275 NPrTT= 6714 LenC2= 1245 LenP2D= 4957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -338.995581932156 -338.860930820612 0.134651111544 -339.012789427318 -0.151858606706 -339.102469234760 -0.089679807442 -339.102334776928 0.000134457832 -339.103172226438 -0.000837449510 -339.104435559882 -0.001263333443 -339.104436612711 -0.000001052830 -339.104438589882 -0.000001977170 -339.104454697470 -0.000016107588 -339.104454720499 -0.000000023029 -339.104454741852 -0.000000021353 -339.104454763453 -0.000000021601 -339.104454770814 -0.000000007361 -339.104454770966 -0.000000000152 -339.104454770974 -0.000000000008 -339.104454770978 -0.000000000005 -339.104454771 17 3.376199454095e+02 -1.326208893075e+03 3.822968983254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684481. IVT= 38044 IEndB= 38044 NGot= 4160749568 MDV= 4155963704 LenX= 4155963704 LenY= 4155957179 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5658433. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.68D-15 2.78D-09 XBig12= 3.00D+02 1.54D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.68D-15 2.78D-09 XBig12= 1.11D+02 2.27D+00. 33 vectors produced by pass 2 Test12= 3.68D-15 2.78D-09 XBig12= 5.35D-01 1.12D-01. 33 vectors produced by pass 3 Test12= 3.68D-15 2.78D-09 XBig12= 9.03D-04 5.73D-03. 28 vectors produced by pass 4 Test12= 3.68D-15 2.78D-09 XBig12= 1.49D-07 6.95D-05. 4 vectors produced by pass 5 Test12= 3.68D-15 2.78D-09 XBig12= 1.01D-11 6.93D-07. 1 vectors produced by pass 6 Test12= 3.68D-15 2.78D-09 XBig12= 2.06D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 165 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.836 1.044 58.594 0.005 -0.001 24.585 208.885 4.207 120.961 -0.047 -0.042 34.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT109.700S 2017-06-10T06:24:50.000+02:00 -18.76939 -14.08950 -14.01526 -10.00204 -9.98727 -9.96658 -9.94713 -0.96867 -0.95643 -0.83163 -0.72035 -0.61310 -0.59295 -0.55613 -0.49952 -0.44359 -0.41853 -0.41800 -0.39262 -0.37140 -0.35000 -0.28022 -0.24043 -0.23683 -0.21506 -0.10834 -0.03055 0.02503 0.02920 0.08431 0.09238 0.12834 0.13352 0.15201 0.17932 0.20953 0.24283 0.25840 0.26580 0.27953 0.28113 0.29500 0.33100 0.35229 0.37162 0.39577 0.41379 0.42980 0.46071 0.47973 0.49299 0.51412 0.57052 0.57317 0.60670 0.70971 0.71342 0.72205 0.75298 0.78327 0.80410 0.85064 0.87039 0.91071 1.05073 1.07766 1.14507 1.19434 1.32825 1.42563 1.63075 22.30535 22.43273 22.53949 22.61650 31.41981 31.47837 41.50408 1-A. 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1.736 4 0.840 1.286 0.700 0.309723e-22 -22.509026 -51.828948 0.422948e+14 13.626287 31.375686 0.477421e-35 -35.321098 -81.329834 1 0.133592e+01 0.125780 0.289619 2 0.104722e+01 0.020039 0.046141 3 0.783353e+00 -0.106043 -0.244172 4 0.344432e+00 -0.462896 -1.065858 0.651952e+01 0.814215 1.874800 1 0.192642e+01 0.284751 0.655664 2 0.166046e+01 0.220229 0.507096 3 0.142932e+01 0.155130 0.357201 4 0.110715e+01 0.044207 0.101791 0.100000e+01 0.000000 0.000000 0.369898e+08 7.568082 17.426152 0.175384e+06 5.243990 12.074734 000076428 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0694 4.7401 -0.0034 5.1721 -50.7474 -33.7040 -41.6430 3.6050 0.0120 0.0088 -8.7160 8.3275 0.3885 3.6050 0.0120 0.0088 28.3605 13.4734 0.0154 -5.2498 25.6318 -0.0153 -4.1838 0.5159 0.0059 -0.0014 -742.5625 -162.9130 -41.1967 27.9471 0.0869 21.0528 0.0308 -0.0332 -0.0035 -151.6180 -119.6558 -43.6849 0.0397 -0.0208 2.1223 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