Gaussian 09 GINC-KIMIK2105 CBGUSER 000159488 EM64L-G09RevD.01 1-Sep-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 347.85723999999993 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12109.inp" -scrdir="/scratch/" chk=000159488.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 000159488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 16 14 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 7 8 8 9 9 8 9 6 7 6 7 10 8 9 11 12 13 14 2.113 2.1131 1.2295 1.2296 1.3944 1.3945 1.017 1.5123 1.5123 1.095 1.0949 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 5 4 4 5 1 1 1 6 6 11 2 2 2 7 7 13 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 10 10 5 8 8 5 9 9 6 11 12 11 12 12 7 13 14 13 14 14 124.6912 117.6533 117.6491 125.4891 121.7929 112.7137 125.4741 121.8095 112.7127 107.4582 111.642 111.6298 108.4522 110.3643 107.2699 107.4668 111.6339 111.6263 108.4545 110.3656 107.2693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 3 3 3 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 8 3 8 4 9 4 9 1 11 12 1 11 12 2 13 14 2 13 14 0.0084 179.2667 -179.0416 0.2167 -0.0024 -179.3099 179.0476 -0.2599 89.9441 -30.8868 -148.1244 -89.3454 149.8237 32.5861 -89.9876 30.84 148.079 89.3488 -149.8237 -32.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 14 14 14 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= 1953 NPrTT= 9490 LenC2= 1919 LenP2D= 6990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 102 RedAO= T EigKep= 3.58D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00604 0.00983 0.01724 0.01763 0.03223 0.04093 0.05321 0.06362 0.06468 0.07664 0.13566 0.14155 0.15991 0.16000 0.16161 0.16311 0.16404 0.20454 0.22513 0.23334 0.24972 0.25108 0.25513 0.30206 0.31228 0.34245 0.34262 0.34285 0.35035 0.40289 0.45054 0.46555 0.47729 0.91275 0.92002 RFO step: Lambda=-2.24742311D-07. 1 2 0.00081603 0.00000045 0.00000073 0.00000061 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 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 4.19614 4.19614 2.37072 2.37075 2.66146 2.66135 1.94754 2.89808 2.89815 2.07611 2.08428 2.07612 2.08427 2.20280 2.03976 2.03968 2.18017 2.05398 2.04742 2.18023 2.05372 2.04761 2.06888 1.84725 1.82804 1.89260 1.90976 1.91274 2.06912 1.84723 1.82809 1.89261 1.90959 1.91261 0.01671 -3.06222 -3.07623 0.12803 -0.01659 3.06227 3.07635 -0.12797 2.76233 0.65772 -1.42784 -0.43729 -2.54190 1.65572 -2.76561 -0.66086 1.42445 0.43406 2.53880 -1.65907 -0.00003 -0.00003 -0.00008 -0.00008 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00008 0.00002 0.00007 -0.00008 -0.00008 0.00000 0.00004 0.00002 -0.00002 0.00004 -0.00008 0.00000 0.00004 0.00003 -0.00002 0.00004 0.00004 -0.00002 0.00001 -0.00004 -0.00005 0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00004 0.00002 0.00005 0.00001 0.00004 0.00000 0.00005 -0.00003 -0.00006 -0.00001 -0.00010 -0.00010 -0.00001 -0.00001 0.00007 0.00007 -0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00014 -0.00007 -0.00007 0.00012 0.00017 -0.00027 0.00012 0.00018 -0.00029 -0.00042 0.00008 0.00009 0.00014 0.00017 -0.00005 -0.00044 0.00009 0.00009 0.00013 0.00018 -0.00004 -0.00038 -0.00084 -0.00037 -0.00082 0.00050 0.00073 0.00048 0.00071 -0.00323 -0.00315 -0.00327 -0.00281 -0.00273 -0.00285 0.00315 0.00306 0.00320 0.00293 0.00284 0.00298 -0.00006 -0.00005 -0.00005 -0.00006 0.00001 0.00001 0.00000 0.00009 0.00009 -0.00006 -0.00008 -0.00005 -0.00010 -0.00020 0.00012 0.00013 -0.00017 0.00008 0.00011 -0.00016 0.00007 0.00016 0.00003 -0.00030 0.00010 -0.00005 -0.00005 0.00030 0.00005 -0.00030 0.00011 -0.00004 -0.00008 0.00029 0.00111 0.00065 -0.00008 -0.00054 -0.00152 -0.00022 -0.00033 0.00097 0.00182 0.00224 0.00194 0.00224 0.00266 0.00236 -0.00153 -0.00193 -0.00165 -0.00273 -0.00313 -0.00285 -0.00015 -0.00015 -0.00006 -0.00007 0.00008 0.00008 -0.00002 0.00006 0.00006 -0.00002 -0.00009 -0.00002 -0.00010 -0.00006 0.00005 0.00005 -0.00005 0.00025 -0.00016 -0.00004 0.00025 -0.00013 -0.00039 -0.00022 0.00019 0.00008 0.00012 0.00025 -0.00039 -0.00022 0.00020 0.00009 0.00010 0.00025 0.00073 -0.00019 -0.00045 -0.00136 -0.00103 0.00051 0.00014 0.00168 -0.00141 -0.00091 -0.00133 -0.00057 -0.00007 -0.00049 0.00162 0.00113 0.00155 0.00020 -0.00029 0.00013 4.19598 4.19598 2.37066 2.37068 2.66154 2.66143 1.94752 2.89814 2.89820 2.07609 2.08419 2.07611 2.08417 2.20274 2.03980 2.03973 2.18011 2.05424 2.04727 2.18019 2.05397 2.04748 2.06849 1.84704 1.82823 1.89269 1.90987 1.91299 2.06874 1.84701 1.82829 1.89270 1.90969 1.91286 0.01744 -3.06240 -3.07668 0.12667 -0.01762 3.06278 3.07649 -0.12629 2.76092 0.65681 -1.42918 -0.43786 -2.54197 1.65523 -2.76399 -0.65973 1.42600 0.43426 2.53852 -1.65894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000041 0.003566 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.789246e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 7 8 8 9 9 8 9 6 7 6 7 10 8 9 11 12 13 14 2.2205 2.2205 1.2545 1.2545 1.4084 1.4083 1.0306 1.5336 1.5336 1.0986 1.103 1.0986 1.1029 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 3 3 5 4 4 5 1 1 1 6 6 11 2 2 2 7 7 13 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 10 10 5 8 8 5 9 9 6 11 12 11 12 12 7 13 14 13 14 14 126.2109 116.8694 116.865 124.9143 117.6846 117.3086 124.9182 117.6694 117.3197 118.5382 105.8399 104.7388 108.4383 109.4209 109.5917 118.552 105.8384 104.742 108.4383 109.4112 109.5846 -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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 10 10 6 6 10 10 3 3 3 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 8 3 8 4 9 4 9 1 11 12 1 11 12 2 13 14 2 13 0.9575 -175.452 -176.2551 7.3355 -0.9507 175.4551 176.2619 -7.3323 158.2697 37.6844 -81.8094 -25.0548 -145.6402 94.866 -158.4579 -37.8646 81.615 24.8695 145.4628 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.85723999999993 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.723700 0.000000 3.599638 5.387228 0.000000 5.386222 3.600553 2.805200 0.000000 3.586845 3.587155 2.333795 2.333856 0.000000 2.944367 4.776192 1.229509 2.905351 1.394385 0.000000 4.775585 2.944557 2.905510 1.229630 1.394510 2.470300 0.000000 2.113027 5.651295 2.399577 4.384284 2.420705 1.512296 3.760801 0.000000 5.651171 2.113065 4.384412 2.399870 2.420796 3.760767 1.512298 4.799600 0.000000 3.518765 3.518611 3.205355 3.205437 1.016977 2.072401 2.072470 2.499665 2.499699 0.000000 2.714904 6.670131 2.567346 4.978295 3.284884 2.129424 4.533758 1.095036 5.685458 3.484176 0.000000 2.714617 5.649638 3.228692 4.739017 2.529100 2.153633 3.903224 1.094864 4.667585 2.222516 1.763430 0.000000 6.669813 2.714769 4.978303 2.567531 3.284936 4.533607 2.129393 5.685456 1.094950 3.484244 6.485000 5.561255 0.000000 5.650055 2.714546 4.738853 3.228736 2.529138 3.903028 2.153589 4.667623 1.094782 2.222701 5.561126 4.289500 1.763288 0.000000 0.9688290 0.2101217 0.1798326 -9.96786 -9.96784 -1.01392 -0.98835 -0.89605 -0.75846 -0.73605 -0.65594 -0.62685 -0.59005 -0.56199 -0.48717 -0.46287 -0.44178 -0.42378 -0.41407 -0.39667 -0.38338 -0.37862 -0.35661 -0.33382 -0.27915 -0.26296 -0.25341 -0.24853 -0.24821 -0.24360 -0.21516 -0.11379 -0.09300 -0.04939 -0.01894 0.00565 0.03117 0.03516 0.03960 0.04434 0.05219 0.06895 0.10092 0.10464 0.12359 0.12653 0.14795 0.16794 0.18870 0.19832 0.22426 0.25033 0.25182 0.26955 0.27582 0.29480 0.29749 0.32384 0.34296 0.38206 0.39428 0.47480 0.50952 0.51852 0.52435 0.56244 0.59739 0.60513 0.65050 0.67513 0.69670 0.72797 0.73719 0.76161 0.76827 0.77225 0.78246 0.80406 0.83818 0.85503 0.97555 0.97818 1.01550 1.02442 1.05303 1.05333 1.13023 1.19512 1.28431 1.62499 1.62619 12.22296 12.57787 22.36794 22.37562 22.55700 22.57442 31.42109 41.50700 41.51132 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 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 -18.77220 -18.77217 -14.07573 -10.04183 -10.04180 -9.96786 -9.96784 -1.01392 -0.98835 -0.89605 -0.75846 -0.73605 -0.65594 -0.62685 -0.59005 -0.56199 -0.48717 -0.46287 -0.44178 -0.42378 -0.41407 -0.39667 -0.38338 -0.37862 -0.35661 -0.33382 -0.27915 -0.26296 -0.25341 -0.24853 -0.24821 -0.24360 -0.21516 -0.11379 -0.09300 -0.04939 -0.01894 0.00565 0.03117 0.03516 0.03960 0.04434 0.05219 0.06895 0.10092 0.10464 0.12359 0.12653 0.14795 0.16794 0.18870 0.19832 0.22426 0.25033 0.25182 0.26955 0.27582 0.29480 0.29749 0.32384 0.34296 0.38206 0.39428 0.47480 0.50952 0.51852 0.52435 0.56244 0.59739 0.60513 0.65050 0.67513 0.69670 0.72797 0.73719 0.76161 0.76827 0.77225 0.78246 0.80406 0.83818 0.85503 0.97555 0.97818 1.01550 1.02442 1.05303 1.05333 1.13023 1.19512 1.28431 1.62499 1.62619 12.22296 12.57787 22.36794 22.37562 22.55700 22.57442 31.42109 41.50700 41.51132 0.00000 0.00003 0.00002 -0.00002 -0.00014 -0.00006 0.00020 0.00489 -0.00518 0.00847 -0.13711 0.18569 -0.28553 0.31230 0.18282 0.01626 -0.00989 0.00161 0.09010 0.01698 0.06451 -0.08500 0.01314 0.00450 -0.07642 0.03866 0.00179 0.00168 -0.00303 0.00346 0.00214 -0.00261 0.00168 0.08836 -0.11450 0.08188 0.00605 -0.04174 -0.04538 0.02287 0.01106 -0.01761 0.02493 0.02937 -0.02702 -0.00400 -0.03529 -0.02191 -0.02883 0.02011 -0.01497 0.00056 -0.01069 0.00431 0.04517 0.05093 0.01160 0.01370 0.00006 -0.01267 -0.03065 0.01745 -0.00143 -0.02755 0.02073 -0.07561 -0.06209 -0.05678 -0.05806 -0.02184 -0.08872 -0.03955 -0.05850 0.00592 -0.01198 0.01155 -0.04883 -0.04849 0.01964 0.00562 0.00504 0.01554 -0.00417 0.01219 -0.03828 0.02338 0.00498 -0.00658 0.01791 0.01655 0.03098 -0.00260 0.00322 -1.32167 1.33260 0.03767 0.02722 -0.02645 -0.02968 -0.00625 0.00392 -0.00505 0.00001 -0.00001 -0.00007 0.00026 0.00108 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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 13 H 1S 2S 14 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|13 H 1S|2S|14 H 1S|2S 1.03573 0.95864 1.05657 0.85523 0.92420 0.81940 0.50972 0.60850 0.02711 0.02590 0.02143 1.03574 0.95864 1.05652 0.85500 0.92447 0.81935 0.50938 0.60891 0.02711 0.02590 0.02144 1.13253 0.85913 0.98235 0.84555 1.33199 1.03310 1.01481 0.41469 0.24288 0.27843 1.13253 0.85913 0.98236 0.84562 1.33205 1.03296 1.01477 0.41477 0.24292 0.27843 1.15917 0.83108 0.83589 0.68820 0.98534 1.05837 1.08904 0.07581 0.28097 0.35976 1.17450 0.81418 0.79363 0.19416 0.87276 0.82631 0.80464 0.02712 0.07783 0.09731 1.17450 0.81418 0.79364 0.19425 0.87273 0.82623 0.80459 0.02707 0.07784 0.09729 1.17428 0.81416 0.71184 0.91011 0.92846 0.85232 0.89102 0.23846 0.21219 0.21051 1.17428 0.81416 0.71185 0.91012 0.92844 0.85229 0.89114 0.23837 0.21219 0.21059 0.49548 0.16455 0.50408 0.15793 0.51183 0.21068 0.50411 0.15785 0.51185 0.21057 -0.0021 3.1527 5.1819 6.0656 -81.4338 -87.7285 -77.6870 0.0025 0.0005 -5.7697 0.8493 -5.4454 4.5961 0.0025 0.0005 -5.7697 0.0202 -144.8444 42.7557 -0.0036 -58.8940 27.3498 0.0193 -43.9142 7.8697 0.0028 -2857.4237 -1061.9011 -277.2844 0.0477 0.1116 -0.0014 28.3008 0.0598 76.3065 -649.0253 -498.2832 -210.7902 -23.1927 0.0281 0.0318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.85723999999993 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 4.703184 0.000000 4.377293 5.711977 0.000000 5.711813 4.377987 2.862321 0.000000 3.383744 3.383417 2.362186 2.362189 0.000000 3.245971 4.727694 1.254532 2.960465 1.408383 0.000000 4.727842 3.246221 2.960406 1.254546 1.408326 2.512055 0.000000 2.220500 5.331367 2.390297 4.473667 2.513425 1.533598 3.860312 0.000000 5.332311 2.220500 4.473693 2.390151 2.513557 3.860473 1.533634 4.996169 0.000000 2.755650 2.754660 3.241972 3.241935 1.030592 2.087503 2.087405 2.619520 2.619644 0.000000 2.733007 6.209256 2.561008 5.047265 3.345515 2.150508 4.607140 1.098628 5.850235 3.551960 0.000000 2.719061 5.814095 2.855370 4.923028 3.058339 2.166399 4.336856 1.102953 5.412106 3.138579 1.798920 0.000000 6.207900 2.732991 5.047044 2.561659 3.344920 4.606688 2.150547 5.849362 1.098636 3.550917 6.607694 6.353431 0.000000 5.818691 2.719108 4.923347 2.853711 3.059764 4.338067 2.166303 5.413868 1.102949 3.140907 6.355375 5.621094 1.798845 0.000000 0.6549890 0.2968867 0.2055633 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 101 101 102 102 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1953 NPrTT= 9490 LenC2= 1917 LenP2D= 6913. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 102 RedAO= T EigKep= 3.49D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 102 102 102 102 102 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -382.789478736859 -382.104842621167 0.684636115692 -382.622697019182 -0.517854398015 -383.021833128182 -0.399136109000 -383.025202002786 -0.003368874604 -383.027729011731 -0.002527008945 -383.027863323247 -0.000134311515 -383.027880504908 -0.000017181661 -383.027882332492 -0.000001827585 -383.027882379554 -0.000000047061 -383.027882379916 -0.000000000362 -383.027882380065 -0.000000000149 -383.027882380085 -0.000000000020 -383.027882380087 -0.000000000002 -383.027882380 14 3.659936040663e+02 -1.661153384764e+03 5.248253605273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774599. IVT= 51218 IEndB= 51218 NGot= 2818572288 MDV= 2804721440 LenX= 2804721440 LenY= 2804710595 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.11970359e-04 1.24035242e+00 2.03872411e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 8 8 7 6 6 6 6 1 1 1 1 1 0.010251756 0.020382909 -0.010777150 -0.010246532 0.020378288 -0.010765058 0.001584808 -0.026761124 -0.019591164 -0.001588177 -0.026573303 -0.019492137 -0.000088943 0.000227296 0.004765906 0.010703946 0.011231575 0.009549255 -0.010624543 0.011064084 0.009531967 -0.004484903 -0.018086113 0.019323479 0.004506624 -0.018079574 0.019207665 0.000002011 0.004729154 0.001858844 0.005515301 0.001702293 -0.005633933 0.001891918 0.009056881 0.003800757 -0.005552840 0.001661517 -0.005629145 -0.001870428 0.009066117 0.003850713 0.026761124 0.011890627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.043807316517 -383.044746686265 -0.000939369748 -383.044736800495 0.000009885770 -383.044752400720 -0.000015600225 -383.044755676179 -0.000003275459 -383.044756457707 -0.000000781528 -383.044756469272 -0.000000011565 -383.044756469701 -0.000000000429 -383.044756469806 -0.000000000106 -383.044756469821 -0.000000000014 -383.044756469827 -0.000000000007 -383.044756470 11 3.654653901491e+02 -1.644765454967e+03 5.168511355580e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774599. IVT= 51218 IEndB= 51218 NGot= 2818572288 MDV= 2804721440 LenX= 2804721440 LenY= 2804710595 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= 5253 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 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 -18.786597 -18.786586 -14.080018 -10.055459 -10.055455 -9.978978 -9.978967 -1.009739 -0.986987 -0.889727 -0.742803 -0.723797 -0.650748 -0.633913 -0.603298 -0.553493 -0.480429 -0.459665 -0.451913 -0.434695 -0.401763 -0.395981 -0.387171 -0.361271 -0.358089 -0.340748 -0.282940 -0.276388 -0.256174 -0.256120 -0.251715 -0.250426 -0.229545 -0.114760 -0.106296 -0.087986 -0.031722 0.010108 0.020253 0.023416 0.038831 0.040062 0.043180 0.072775 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2.072709 1.699250 1.209365 1.206897 1.205613 1.435891 1.913010 1.296482 1.696813 2.016339 2.989125 1.462154 3.383946 2.417051 3.101113 2.119466 2.378603 1.937351 2.244461 2.458953 1.733129 2.207153 1.632834 1.890685 2.414870 1.747928 1.959014 1.861105 1.687026 2.166276 2.570918 2.676579 2.884725 2.687725 2.569787 2.624061 2.598269 2.647211 2.501958 3.779035 5.094411 5.078437 2.785769 2.807862 57.390249 57.407622 57.379894 57.381525 80.074585 105.845809 105.846853 3.654653901491D+02 PT719.700S Fri Sep 1 17:19:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O O N C C C C H H H H H 0.157572 0.157554 -0.135457 -0.135549 -0.363624 0.317549 0.317693 -0.943373 -0.943436 0.339970 0.337991 0.277494 0.338041 0.277574 0.00000 -9.97898 -9.97897 -1.00974 -0.98699 -0.88973 -0.74280 -0.72380 -0.65075 -0.63391 -0.60330 -0.55349 -0.48043 -0.45966 -0.45191 -0.43470 -0.40176 -0.39598 -0.38717 -0.36127 -0.35809 -0.34075 -0.28294 -0.27639 -0.25617 -0.25612 -0.25172 -0.25043 -0.22954 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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 13 H 1S 2S 14 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|13 H 1S|2S|14 H 1S|2S 1.03860 0.95882 1.05769 0.71730 1.05298 0.85287 0.35319 0.82923 0.01708 0.01876 0.02806 1.03861 0.95883 1.05765 0.71692 1.05343 0.85279 0.35257 0.82999 0.01707 0.01874 0.02808 1.13259 0.85907 0.98592 0.85781 1.31380 1.05066 0.99050 0.41914 0.20156 0.34963 1.13259 0.85907 0.98592 0.85782 1.31373 1.05060 0.99064 0.41914 0.20154 0.34965 1.15920 0.83108 0.83447 0.70114 0.96494 1.01902 1.12969 0.10135 0.15621 0.47606 1.17459 0.81419 0.79840 0.22117 0.86844 0.86937 0.72907 0.05590 -0.00656 0.14173 1.17459 0.81419 0.79840 0.22116 0.86849 0.86934 0.72906 0.05597 -0.00660 0.14172 1.17445 0.81412 0.72312 0.88986 0.91825 0.72948 0.96150 0.21596 0.14291 0.29011 1.17445 0.81412 0.72314 0.88978 0.91819 0.72917 0.96184 0.21592 0.14269 0.29027 0.47499 0.22021 0.50206 0.17199 0.50184 0.17868 0.50206 0.17201 0.50184 0.17864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O O N C C C C H H H H H 0.075408 0.075331 -0.160683 -0.160696 -0.373148 0.333713 0.333700 -0.859746 -0.859563 0.304800 0.325953 0.319480 0.325935 0.319518 0.00000 -3.85462815e-04 1.22536027e+00 5.35344084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 3.1146 1.3607 3.3988 -76.5597 -94.0838 -79.7131 0.0058 0.0101 -0.1552 6.8925 -10.6316 3.7391 0.0058 0.0101 -0.1552 -0.0270 -167.4642 -52.1499 0.0003 -80.7524 -11.2389 0.0020 -76.4599 -29.6417 0.0069 -2192.1006 -1672.5474 -166.2064 0.0276 0.8651 -0.0438 -22.0624 0.8324 -1.9432 -726.2372 -388.4740 -331.3417 -2.7482 0.1824 0.0755 0 -383.0447565 4.551E-9 7.288E-5 5.1244131,-7.9043437,2.7799307,0.0043449,0.0074722,-0.1153954 C01 [X(C4H5I2N1O2)] -0.0003855 1.2253603 0.5353441 @ -0.000017645 -0.000036173 0.000004386 0.000018199 -0.000036225 0.000004107 -0.000030246 0.000080084 -0.000066840 0.000028713 0.000085478 -0.000080508 0.000000792 0.000116927 -0.000194698 0.000049537 -0.000144739 0.000164754 -0.000051668 -0.000150623 0.000207145 0.000065086 0.000020528 0.000028316 -0.000063664 0.000019975 0.000018424 0.000000424 -0.000003981 0.000038021 -0.000019515 0.000035013 -0.000028195 -0.000043605 -0.000009954 -0.000030529 0.000016926 0.000035425 -0.000030020 0.000046668 -0.000011734 -0.000034361 347.85723999999993 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000159488 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5I2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.85723999999993 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13420.inp" -scrdir="/scratch/" chk=000159488-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000159488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 16 14 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 2 0 0 0 0 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 (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| 0.000234 0.000096 0.072906 0.027678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.152888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 379.4041601794 102 226 102 33 33 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.85723999999993 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 4.703184 0.000000 4.377293 5.711978 0.000000 5.711813 4.377987 2.862321 0.000000 3.383744 3.383417 2.362186 2.362189 0.000000 3.245971 4.727694 1.254532 2.960464 1.408383 0.000000 4.727842 3.246222 2.960406 1.254546 1.408327 2.512055 0.000000 2.220500 5.331366 2.390298 4.473667 2.513425 1.533598 3.860312 0.000000 5.332311 2.220500 4.473694 2.390152 2.513558 3.860473 1.533635 4.996169 0.000000 2.755649 2.754660 3.241973 3.241935 1.030593 2.087503 2.087405 2.619519 2.619645 0.000000 2.733008 6.209257 2.561008 5.047265 3.345515 2.150508 4.607140 1.098628 5.850236 3.551960 0.000000 2.719061 5.814095 2.855370 4.923028 3.058338 2.166399 4.336856 1.102953 5.412107 3.138579 1.798920 0.000000 6.207901 2.732991 5.047045 2.561659 3.344921 4.606688 2.150547 5.849362 1.098636 3.550917 6.607695 6.353431 0.000000 5.818691 2.719108 4.923348 2.853711 3.059764 4.338068 2.166303 5.413868 1.102948 3.140908 6.355375 5.621094 1.798845 0.000000 C4H5I2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.85723999999993 AuxInfo=1/0/N:8,9,6,7,1,2,5,3,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:3.3,4.3,8.1,9.1/rA:14IIO1O1NC3C3CCHHHHH/rB:;;;;s3s5;s4s5;s1s6;s2s7;s5;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;; 0.6549889 0.2968867 0.2055633 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= 1953 NPrTT= 9490 LenC2= 1917 LenP2D= 6913. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 102 RedAO= T EigKep= 3.49D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 102 102 102 102 102 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -382.814793239483 -381.944944662230 0.869848577253 -382.537254656836 -0.592309994606 -383.032545810909 -0.495291154073 -383.040694915720 -0.008149104811 -383.044478324562 -0.003783408842 -383.044735690817 -0.000257366255 -383.044780428801 -0.000044737984 -383.044785491054 -0.000005062253 -383.044785834715 -0.000000343661 -383.044786044438 -0.000000209723 -383.044786050806 -0.000000006368 -383.044786050840 -0.000000000034 -383.044786050836 0.000000000005 -383.044786050836 0.000000000000 -383.044786051 15 3.654651696856e+02 -1.644764728056e+03 5.168506121400e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774763. IVT= 51382 IEndB= 51382 NGot= 2818572288 MDV= 2804721276 LenX= 2804721276 LenY= 2804710431 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572042 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14755474. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.06D-15 2.22D-09 XBig12= 3.89D+02 7.46D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.06D-15 2.22D-09 XBig12= 1.46D+02 2.37D+00. 42 vectors produced by pass 2 Test12= 5.06D-15 2.22D-09 XBig12= 4.11D-01 9.90D-02. 42 vectors produced by pass 3 Test12= 5.06D-15 2.22D-09 XBig12= 3.00D-04 2.71D-03. 35 vectors produced by pass 4 Test12= 5.06D-15 2.22D-09 XBig12= 3.77D-08 3.18D-05. 4 vectors produced by pass 5 Test12= 5.06D-15 2.22D-09 XBig12= 1.42D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 5.06D-15 2.22D-09 XBig12= 1.17D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.339 0.001 150.923 -0.020 3.522 44.248 139.285 -0.002 351.203 -0.038 1.891 67.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.900S Fri Sep 1 17:19:43 2017 -18.78660 -18.78659 -14.08002 -10.05546 -10.05546 -9.97899 -9.97898 -1.00974 -0.98699 -0.88973 -0.74281 -0.72381 -0.65076 -0.63393 -0.60331 -0.55350 -0.48044 -0.45967 -0.45192 -0.43470 -0.40177 -0.39599 -0.38718 -0.36128 -0.35810 -0.34076 -0.28295 -0.27640 -0.25619 -0.25613 -0.25173 -0.25045 -0.22955 -0.11477 -0.10631 -0.08800 -0.03172 0.01010 0.02025 0.02341 0.03882 0.04006 0.04316 0.07277 0.07694 0.11499 0.12653 0.13970 0.14388 0.15953 0.18125 0.18230 0.21735 0.23672 0.24975 0.25857 0.28056 0.28381 0.29399 0.31195 0.34836 0.37866 0.38728 0.43823 0.48416 0.49484 0.52427 0.55079 0.58981 0.61111 0.68077 0.68554 0.72239 0.72853 0.73158 0.73798 0.75692 0.76032 0.78415 0.82280 0.83576 0.85706 0.92840 0.98213 1.00342 1.00774 1.05944 1.06103 1.10431 1.17991 1.28418 1.61037 1.62591 12.65621 12.77274 22.34577 22.35457 22.52690 22.55361 31.42234 41.49046 41.49692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O O N C C C C H H H H H 0.075366 0.075290 -0.160659 -0.160672 -0.373113 0.333668 0.333655 -0.859703 -0.859523 0.304807 0.325957 0.319475 0.325939 0.319515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 I I O O N C C C C 0.075366 0.075290 -0.160659 -0.160672 -0.068306 0.333668 0.333655 -0.214272 -0.214069 0.00000 9.22376550e-04 -1.17321271e+00 6.41197302e-01 1.03339267e+02 1.43671670e-03 1.50922872e+02 -2.04603442e-02 3.52182737e+00 4.42482926e+01 -11.7038 0.0002 0.0002 0.0006 4.3950 8.1353 8.1828 24.1071 50.1923 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 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 -11.6684 24.0427 50.1742 51.7674 110.9416 135.6217 195.9123 301.8383 323.9183 429.0142 503.1496 512.9794 613.3812 637.7671 657.8161 756.8579 835.8887 845.5142 914.1801 932.6319 1132.7761 1138.1709 1183.3193 1191.1427 1212.6711 1233.5301 1407.3029 1409.9294 1449.5181 1612.6278 1651.8098 3053.8501 3053.9169 3150.4652 3150.5748 3389.7990 3.6019 5.0090 10.6750 7.0823 14.7256 3.7198 12.8693 11.3481 8.5972 6.5670 4.4971 2.9549 2.7969 5.0497 4.9952 1.1505 1.7655 1.8776 6.6862 6.6555 1.2545 1.2120 2.0161 2.3653 1.2066 1.7293 1.1140 1.0864 2.0795 4.7089 11.5438 1.0599 1.0599 1.1041 1.1041 1.0781 0.0003 0.0017 0.0158 0.0112 0.1068 0.0403 0.2910 0.6091 0.5315 0.7121 0.6708 0.4581 0.6200 1.2102 1.2735 0.3883 0.7268 0.7909 3.2923 3.4107 0.9484 0.9251 1.6633 1.9772 1.0454 1.5503 1.2999 1.2725 2.5743 7.2150 18.5575 5.8239 5.8240 6.4567 6.4568 7.2990 0.6279 13.6306 6.7066 0.1056 3.4358 0.6661 0.3223 1.0371 9.6159 20.2865 22.1871 14.8431 0.6069 39.5076 54.7423 44.5030 0.0303 62.4803 0.0586 0.5546 0.0489 31.1997 114.9336 2.0936 5.2210 71.1058 144.4259 3.3128 943.7307 0.4625 180.9264 0.8122 1.2464 0.2651 0.8482 89.0579 53 53 8 8 7 6 6 6 6 1 1 1 1 1 0.00 -0.01 0.05 0.00 0.01 -0.05 0.03 0.02 -0.10 0.03 -0.02 0.10 -0.02 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