Gaussian 09 GINC-KIMIK2034 CBGUSER 000283401 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 92.0589 0 1 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9923.inp" -scrdir="/scratch/" chk=000283401.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000283401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 6 6 7 5 6 8 4 5 10 5 7 12 13 7 9 11 1.4077 1.4014 1.0037 1.4275 1.4445 1.0411 1.3615 1.394 1.0261 1.0294 1.3987 1.0725 1.0768 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 5 5 6 4 4 5 5 2 2 12 1 1 2 1 1 7 3 3 6 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 6 8 8 5 10 10 7 12 13 13 2 3 3 7 9 9 6 11 11 106.6327 126.6446 126.7166 115.4645 107.3236 109.8979 105.9782 108.0618 113.5375 106.7164 119.5103 110.6927 129.7304 106.4413 123.2997 130.259 110.2471 121.1982 128.5543 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 8 8 5 5 8 8 5 5 10 10 4 4 10 10 7 7 5 5 1 1 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 2 3 2 3 7 9 7 9 12 13 12 13 1 3 1 3 1 2 6 11 3 11 3 11 178.0448 0.7305 -2.811 179.8747 -0.9037 179.0482 179.9529 -0.0952 80.9045 -37.263 -156.1789 85.6536 -138.0682 38.6644 100.3904 -82.877 -0.2434 -177.204 -0.3455 179.8786 0.7911 -179.454 -179.1562 0.5987 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.84D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00500 0.01145 0.01604 0.01735 0.01898 0.02026 0.04721 0.05275 0.05676 0.13655 0.15283 0.15919 0.15991 0.16530 0.17112 0.22344 0.23827 0.24058 0.25185 0.36538 0.37159 0.38485 0.40912 0.41795 0.41984 0.43367 0.44520 0.45810 0.46169 0.47836 0.48779 0.55111 RFO step: Lambda=-6.12861657D-07. 1 2 3 0.00273292 0.00000744 0.00000000 0.00000905 0.00000560 0.00000560 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 2.63320 2.67301 1.92446 2.69763 2.64867 1.93044 2.55022 2.66832 1.94374 1.95219 2.62860 2.05281 2.05436 1.86957 2.21505 2.19590 2.06882 1.97390 2.06981 1.83329 1.90943 1.92799 1.91959 2.15175 1.94806 2.18300 1.83787 2.13322 2.31209 1.93594 2.10686 2.24036 3.11666 0.00305 0.05023 -3.06338 -0.00711 3.13081 3.06037 -0.08489 1.46734 -0.64819 -2.27648 1.89117 -3.12599 -0.01619 0.65093 -2.52246 0.00230 -3.11070 -0.00704 -3.14060 0.00883 -3.14157 -3.12856 0.00424 0.00012 0.00014 -0.00006 -0.00015 -0.00008 -0.00005 0.00021 -0.00011 0.00021 0.00011 -0.00011 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00006 0.00003 0.00019 -0.00001 -0.00006 0.00014 -0.00012 -0.00001 -0.00002 0.00005 -0.00003 0.00010 -0.00003 -0.00007 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00002 0.00006 -0.00006 -0.00001 0.00007 0.00003 -0.00007 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00014 0.00009 -0.00012 -0.00050 -0.00028 -0.00007 -0.00004 0.00015 -0.00009 -0.00012 -0.00017 -0.00007 -0.00008 -0.00018 0.00042 -0.00014 0.00077 0.00099 0.00093 -0.00020 0.00028 0.00031 -0.00059 0.00010 0.00018 -0.00027 0.00005 -0.00011 0.00006 0.00011 -0.00021 0.00008 -0.00019 -0.00088 -0.00183 -0.00252 0.00018 0.00109 0.00183 0.00274 -0.00316 -0.00280 0.00132 0.00168 -0.00269 -0.00190 -0.00743 -0.00665 0.00118 0.00047 -0.00106 -0.00054 0.00054 -0.00003 -0.00050 -0.00107 0.00019 0.00031 -0.00003 -0.00053 -0.00037 -0.00024 0.00043 -0.00019 0.00047 0.00023 -0.00014 0.00005 0.00011 0.00024 -0.00020 0.00006 0.00058 0.00060 0.00047 0.00031 0.00099 -0.00007 0.00042 0.00049 -0.00051 0.00003 -0.00010 0.00024 -0.00014 0.00006 0.00012 -0.00018 0.00049 0.00007 -0.00093 -0.00135 -0.00008 -0.00027 0.00131 0.00111 -0.00123 -0.00236 0.00151 0.00039 0.00126 0.00172 -0.00169 -0.00122 -0.00003 -0.00047 -0.00002 -0.00007 0.00006 0.00012 0.00028 0.00034 0.00033 0.00039 -0.00015 -0.00103 -0.00065 -0.00032 0.00039 -0.00004 0.00038 0.00011 -0.00031 -0.00002 0.00003 0.00007 0.00022 -0.00007 0.00133 0.00157 0.00138 0.00011 0.00127 0.00024 -0.00017 0.00059 -0.00032 -0.00024 -0.00005 0.00013 -0.00008 0.00019 -0.00009 -0.00010 0.00029 -0.00081 -0.00276 -0.00387 0.00010 0.00082 0.00313 0.00385 -0.00439 -0.00516 0.00284 0.00207 -0.00143 -0.00017 -0.00912 -0.00787 0.00114 0.00000 -0.00108 -0.00061 0.00060 0.00008 -0.00022 -0.00073 2.63353 2.67340 1.92432 2.69660 2.64803 1.93012 2.55061 2.66828 1.94411 1.95231 2.62829 2.05279 2.05439 1.86964 2.21527 2.19582 2.07015 1.97548 2.07119 1.83340 1.91070 1.92824 1.91941 2.15234 1.94775 2.18276 1.83782 2.13335 2.31201 1.93613 2.10676 2.24026 3.11695 0.00224 0.04747 -3.06724 -0.00700 3.13163 3.06351 -0.08104 1.46295 -0.65335 -2.27364 1.89324 -3.12742 -0.01637 0.64180 -2.53033 0.00344 -3.11070 -0.00811 -3.14121 0.00943 -3.14148 -3.12878 0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000075 0.009562 0.002734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.859808e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 3 3 4 4 6 6 7 5 6 8 4 5 10 5 7 12 13 7 9 11 1.3934 1.4145 1.0184 1.4275 1.4016 1.0215 1.3495 1.412 1.0286 1.0331 1.391 1.0863 1.0871 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 5 6 4 4 5 5 2 2 12 1 1 2 1 1 7 3 3 6 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 6 8 8 5 10 10 7 12 13 13 2 3 3 7 9 9 6 11 11 107.1186 126.9133 125.8156 118.5345 113.0963 118.5914 105.0401 109.402 110.4659 109.9843 123.286 111.6158 125.0769 105.302 122.2243 132.4733 110.9213 120.7139 128.3629 -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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 8 8 5 5 8 8 5 5 10 10 4 4 10 10 7 7 5 5 1 1 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 2 3 2 3 7 9 7 9 12 13 12 13 1 3 1 3 1 2 6 11 3 11 3 178.5713 0.1747 2.8779 -175.5186 -0.4073 179.3825 175.3465 -4.8638 84.0723 -37.1388 -130.4327 108.3562 -179.1061 -0.9278 37.2954 -144.5262 0.1319 -178.2302 -0.4032 -179.9433 0.5058 -179.9985 -179.2531 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0589 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 2.464047 0.000000 2.278120 2.540510 0.000000 3.616992 1.427462 3.037395 0.000000 1.407738 1.444482 1.361476 2.428426 0.000000 1.401443 3.620760 2.291071 4.595656 2.252815 0.000000 2.242759 3.622807 1.393980 4.299261 2.200377 1.398690 0.000000 1.003695 2.756042 3.242164 3.992157 2.162349 2.157165 3.217613 0.000000 2.182777 4.586802 3.338730 5.606245 3.281452 1.072451 2.246164 2.591930 0.000000 3.017127 1.041092 2.987341 2.001639 2.047938 4.133664 4.094035 3.253964 5.081164 0.000000 3.295844 4.605852 2.158145 5.136533 3.222603 2.234510 1.076754 4.246767 2.762963 5.035384 0.000000 3.755066 1.999699 3.443511 1.026106 2.802021 4.720324 4.540599 4.041514 5.659573 2.817601 5.374522 0.000000 3.920819 2.066602 2.693596 1.029370 2.584959 4.634335 4.030438 4.503868 5.687238 2.520409 4.706310 1.649278 0.000000 7.0761979 1.9650555 1.6184988 -9.93673 -9.91960 -0.94345 -0.89128 -0.80517 -0.72276 -0.65506 -0.56770 -0.54304 -0.51209 -0.45987 -0.42645 -0.42619 -0.39803 -0.38603 -0.37503 -0.25703 -0.22969 -0.22264 -0.20621 -0.18831 -0.02475 0.01199 0.05238 0.07077 0.07633 0.11731 0.12923 0.13782 0.16234 0.16776 0.18941 0.19502 0.24553 0.27719 0.29840 0.32542 0.33380 0.34759 0.35633 0.36149 0.38265 0.43470 0.43711 0.46267 0.47212 0.48819 0.51025 0.53353 0.57748 0.58901 0.60429 0.62357 0.66439 0.70676 0.75787 0.80298 0.81219 0.84222 0.88714 0.91565 0.95981 0.98701 1.03202 1.12898 1.24086 1.29478 1.30521 1.44964 1.47490 22.39665 22.43131 22.61936 31.40624 31.43274 31.48365 31.51874 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 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 -14.05910 -14.03256 -14.00266 -13.99106 -9.98337 -9.93673 -9.91960 -0.94345 -0.89128 -0.80517 -0.72276 -0.65506 -0.56770 -0.54304 -0.51209 -0.45987 -0.42645 -0.42619 -0.39803 -0.38603 -0.37503 -0.25703 -0.22969 -0.22264 -0.20621 -0.18831 -0.02475 0.01199 0.05238 0.07077 0.07633 0.11731 0.12923 0.13782 0.16234 0.16776 0.18941 0.19502 0.24553 0.27719 0.29840 0.32542 0.33380 0.34759 0.35633 0.36149 0.38265 0.43470 0.43711 0.46267 0.47212 0.48819 0.51025 0.53353 0.57748 0.58901 0.60429 0.62357 0.66439 0.70676 0.75787 0.80298 0.81219 0.84222 0.88714 0.91565 0.95981 0.98701 1.03202 1.12898 1.24086 1.29478 1.30521 1.44964 1.47490 22.39665 22.43131 22.61936 31.40624 31.43274 31.48365 31.51874 0.59301 0.00008 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.08225 0.04118 0.08623 -0.00380 0.02602 0.02596 -0.00058 0.01746 -0.00080 -0.00420 0.00818 -0.00521 -0.01417 0.00580 -0.00081 -0.00222 -0.01673 -0.01118 0.00277 0.00477 0.00354 0.06633 0.01475 0.00278 0.03141 0.00685 0.00099 0.02045 0.01520 -0.01760 0.01803 -0.00359 0.00234 -0.02330 0.02472 -0.00367 -0.00983 -0.00289 -0.00995 0.04223 -0.00824 0.02026 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-0.02596 -0.04563 -0.08029 -0.00001 -0.00004 0.00004 0.00001 -0.00030 -0.00009 -0.00009 0.01885 0.06509 -0.00589 0.11342 -0.06832 0.02108 -0.04346 0.03498 -0.04840 -0.20889 0.09533 -0.07276 0.03887 -0.06133 0.00414 0.06883 0.01186 0.08678 -0.02225 -0.01982 -0.01666 -0.00285 0.01311 -0.08181 0.03387 -0.04645 0.10078 -0.01921 -0.02309 -0.00674 -0.00979 0.03365 0.04455 0.05553 0.00125 0.01678 -0.07710 -0.04747 -0.01545 0.00029 -0.00283 -0.01054 0.10687 -0.00047 0.12872 -0.24045 0.03076 -0.20876 0.14201 -0.06864 -0.05493 0.00755 -0.02038 0.03172 0.04834 -0.00759 0.14179 0.13650 -0.70673 -0.91785 0.27273 0.07641 0.00380 -0.09601 0.17451 -0.71357 -0.08999 0.07619 0.01199 0.01079 0.00006 -0.00150 -0.00779 0.00377 -0.00160 0.00016 0.00020 0.00185 0.00027 0.00023 0.00061 0.00080 -0.00716 0.00130 0.00130 0.02363 -0.01822 0.00098 -0.01471 0.01094 -0.03135 -0.14270 0.07224 -0.04890 0.02890 -0.05715 0.00829 0.06032 0.02050 0.08391 -0.05770 -0.13016 -0.12966 0.12062 -0.11298 -0.98175 0.32643 -0.71445 1.37014 -0.09728 -0.22343 0.08548 0.30027 0.46248 0.18155 0.39566 0.26302 0.09870 -0.23223 -0.15143 -0.02164 -0.04923 -0.02838 0.03843 0.39563 -0.03491 0.45513 -0.54205 0.30969 -0.48515 0.21560 -0.10495 0.15531 -0.20848 -0.41906 -0.72601 0.00218 -0.04249 -0.07299 0.02335 1.65921 1.29574 -0.53035 -0.08006 -0.17139 -0.01590 -0.16988 -0.01147 -0.09513 0.01816 -0.04164 0.00871 -0.00808 -0.03927 -0.08256 0.01167 -0.01702 -0.00008 -0.00014 0.00001 0.00006 -0.00023 -0.00008 -0.00006 0.02022 0.06443 -0.00334 0.10534 -0.06501 0.02077 -0.01611 0.05072 0.20833 0.07278 -0.09106 0.03658 -0.05705 0.00608 -0.01200 -0.09046 -0.03069 0.00004 0.09442 0.00998 -0.00479 -0.01215 -0.01577 -0.10604 -0.01377 0.02528 -0.05610 0.00090 0.08156 -0.03285 -0.04551 -0.02221 0.01072 -0.02667 -0.04498 0.02846 -0.01575 0.01023 -0.00503 -0.03202 -0.04840 0.04918 0.08276 -0.08260 -0.16413 -0.16931 -0.27547 0.06049 0.03801 0.03638 0.01571 -0.17565 0.02962 -0.05594 0.08069 0.01927 -0.25644 -0.27582 0.01408 -0.07038 -1.15909 0.16424 0.05067 -0.02114 0.27131 -0.56934 -0.20327 0.22023 0.00942 0.00867 -0.00023 0.00576 -0.00614 0.00867 -0.00333 0.00056 -0.00040 0.00169 -0.00071 -0.00005 0.00044 0.00028 -0.00372 -0.00590 0.01018 0.00918 -0.01536 0.00754 -0.00112 0.02899 0.13265 0.04107 -0.04860 0.02327 -0.03776 -0.00932 -0.02827 -0.14430 0.00917 -0.04361 0.11086 0.04109 0.03233 0.02202 -0.16408 -0.95094 -0.21918 0.15368 -0.61304 -0.21082 1.14812 -0.62273 -0.68564 0.40170 -0.04436 -0.53158 -0.05916 0.36695 -0.01523 0.05083 0.10551 -0.18476 -0.21499 0.09543 0.32660 -0.06881 -0.47052 -0.44274 -0.66569 0.67479 0.11741 -0.58052 -0.13818 -0.74919 0.29864 -0.29784 -0.13039 -0.05038 0.41069 0.59427 -0.12220 0.34006 2.16088 -0.41271 -0.16093 -0.04268 0.04504 0.03057 0.25907 0.35990 -0.01947 0.01341 0.00157 -0.03707 -0.07924 0.04040 0.03285 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 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 12 H 1S 2S 13 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 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 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|12 H 1S|2S|13 H 1S|2S 1.15922 0.83112 0.84165 0.69219 0.99750 1.00894 1.10084 0.11318 0.17363 0.42791 1.15942 0.83091 0.84541 0.76036 0.85928 1.16686 0.99005 0.09428 0.40637 0.21618 1.15981 0.83036 0.88896 0.74458 0.95436 1.06471 0.88870 0.04633 0.21618 0.29287 1.15947 0.83095 0.85689 0.77052 1.07162 0.93637 1.01408 0.43776 0.17781 0.28070 1.17439 0.81444 0.77447 0.26823 0.83404 0.83008 0.86657 -0.03702 0.19648 0.21981 1.17436 0.81435 0.75996 0.42136 0.86537 0.88530 0.85261 0.09889 0.07264 0.25715 1.17437 0.81430 0.76547 0.46087 0.84755 0.93543 0.82400 0.07833 0.14590 0.23931 0.49513 0.18498 0.51702 0.21570 0.49495 0.20065 0.51781 0.22430 0.50535 0.20915 0.50062 0.20702 2.0003 -2.1854 -0.7702 3.0611 -43.0682 -38.3453 -40.0193 -3.6805 0.8425 -1.0321 -2.5906 2.1323 0.4583 -3.6805 0.8425 -1.0321 52.6282 5.3272 -8.6313 13.9484 13.7632 -18.0618 -5.7390 2.6477 -7.0184 1.3838 -779.2787 -180.2797 -66.4689 -36.3519 60.0330 -24.5770 4.4555 29.3440 -0.0972 -134.4441 -114.8229 -49.0113 3.3234 9.1939 0.4953 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0589 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 2.459659 0.000000 2.268985 2.441257 0.000000 3.736786 1.427522 2.863042 0.000000 1.393430 1.401617 1.349518 2.431852 0.000000 1.414495 3.608103 2.308973 4.668606 2.258931 0.000000 2.230285 3.558032 1.412012 4.233130 2.191787 1.390997 0.000000 1.018382 2.797669 3.245764 4.203725 2.164098 2.173428 3.216107 0.000000 2.195348 4.586610 3.377150 5.721119 3.293045 1.086302 2.270590 2.592414 0.000000 2.747592 1.021544 3.278030 2.055594 2.092486 4.055134 4.251992 2.769052 4.921852 0.000000 3.295866 4.538086 2.177992 5.027648 3.221625 2.234669 1.087120 4.257355 2.799699 5.277362 0.000000 4.135039 2.017754 3.123263 1.028580 2.856259 4.980723 4.466245 4.616585 6.029167 2.777646 5.188055 0.000000 3.935952 2.033786 2.569319 1.033057 2.568257 4.630665 3.960784 4.574388 5.705834 2.680718 4.612398 1.688634 0.000000 7.3690369 2.0064349 1.5926933 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.92D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -336.333315019729 -336.325327260060 0.007987759669 -336.420278683775 -0.094951423715 -336.429211820236 -0.008933136462 -336.439183147876 -0.009971327639 -336.440234891938 -0.001051744063 -336.440296392657 -0.000061500719 -336.440299065849 -0.000002673192 -336.440276834636 0.000022231213 -336.440276841339 -0.000000006703 -336.440276878140 -0.000000036801 -336.440276884511 -0.000000006371 -336.440276885558 -0.000000001047 -336.440276885607 -0.000000000049 -336.440276885612 -0.000000000005 -336.440276885614 -0.000000000002 -336.440276886 16 3.350077111574e+02 -1.367142061023e+03 4.045958498872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86982035e-01 -8.59810246e-01 -3.03007544e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 7 7 6 6 6 1 1 1 1 1 1 0.002938739 0.030265233 0.002632157 0.019315397 0.006627180 0.022602630 -0.014640182 -0.007919450 0.002157260 -0.011073915 0.006399175 -0.016568467 0.003607956 -0.007625633 -0.004080337 -0.003192490 0.002358053 0.001424010 -0.003031413 -0.010916828 -0.000225122 -0.004469856 -0.013241421 -0.000781856 0.008506618 -0.006015513 -0.002365778 -0.000938077 -0.005724415 -0.008906549 0.004912155 0.005686722 -0.001005580 -0.005249967 -0.005441560 -0.001848215 0.003315037 0.005548455 0.006965845 0.030265233 0.009398119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -336.446998626324 -336.447118985799 -0.000120359475 -336.447116036389 0.000002949409 -336.447120218025 -0.000004181636 -336.447092227631 0.000027990395 -336.447092278620 -0.000000050989 -336.447092286568 -0.000000007948 -336.447092298464 -0.000000011896 -336.447092300313 -0.000000001849 -336.447092300364 -0.000000000051 -336.447092300371 -0.000000000007 -336.447092300370 0.000000000001 -336.447092300 12 3.349563582300e+02 -1.369557434365e+03 4.058859683723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.050687 -14.040161 -14.009246 -13.976317 -9.986528 -9.926930 -9.910465 -0.941769 -0.891204 -0.794767 -0.730799 -0.651658 -0.559252 -0.538537 -0.523726 -0.456322 -0.444059 -0.421718 -0.389876 -0.382190 -0.365249 -0.260978 -0.240580 -0.218305 -0.202862 -0.168045 -0.001033 0.031853 0.040287 0.066341 0.076365 0.113812 0.129410 0.142170 0.157427 0.166605 0.201727 0.205129 0.266622 0.281764 0.298044 0.318270 0.339463 0.344459 0.364733 0.369495 0.397775 0.426716 0.428142 0.458991 0.474686 0.500237 0.519383 0.545074 0.579611 0.600312 0.601216 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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|12 H 1S|2S|13 H 1S|2S 1.15916 0.83119 0.83248 0.70029 0.97326 0.99676 1.14970 0.11977 0.17967 0.45560 1.15914 0.83126 0.82283 0.71215 0.89885 1.01496 1.17299 0.12742 0.22054 0.40016 1.15979 0.83040 0.88555 0.74282 0.96511 1.02905 0.92210 0.08475 0.21069 0.31307 1.15943 0.83103 0.85208 0.77188 1.04968 0.92484 1.05080 0.39769 0.18735 0.29578 1.17435 0.81450 0.78014 0.17872 0.83314 0.85715 0.86614 -0.04359 0.14751 0.20021 1.17437 0.81436 0.75708 0.42816 0.86172 0.87284 0.86213 0.09587 0.07800 0.26467 1.17439 0.81433 0.76320 0.46488 0.83404 0.93194 0.83065 0.06534 0.14848 0.24919 0.49192 0.20294 0.51080 0.23225 0.49735 0.19870 0.51408 0.23719 0.50029 0.20167 0.49514 0.20166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C H H H H H H -0.397894 -0.360305 -0.143327 -0.520576 0.191723 -0.209192 -0.276434 0.305137 0.256942 0.303953 0.248736 0.298038 0.303198 0.00000 4.32211458e-01 -1.15584991e+00 2.71595353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0986 -2.9379 0.6903 3.2116 -40.9812 -35.1740 -42.2052 -2.3198 0.9615 -2.9077 -1.5278 4.2795 -2.7517 -2.3198 0.9615 -2.9077 43.5513 0.4972 -3.1477 7.7798 10.3350 -13.2951 -1.8422 4.2572 4.9027 0.8604 -746.4713 -171.1677 -64.8315 -26.7788 70.8762 -3.0936 6.7599 34.6923 17.9613 -123.9981 -125.2048 -42.8579 -4.1184 0.5600 3.9312 0 -336.4470923 5.13E-9 1.455E-4 -1.1358488,3.1816799,-2.0458311,-1.7246801,0.7148432,-2.1617997 C01 [X(C3H6N4)] 0.4322115 -1.1558499 0.2715954 @ 0.000043562 -0.000092233 0.000035577 -0.000115458 0.000268531 0.000181927 0.000244054 0.000243069 0.000117343 0.000203325 -0.000320390 0.000035523 -0.000336724 -0.000338708 -0.000084544 0.000135713 0.000138767 -0.000036949 -0.000171382 -0.000169610 -0.000038426 -0.000002900 0.000063951 0.000023196 0.000019986 0.000034959 0.000010196 0.000058227 -0.000025691 -0.000072954 0.000024117 0.000001306 -0.000025572 -0.000131870 0.000095445 -0.000168426 0.000029349 0.000100605 0.000023108 92.0589 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000283401 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0589 0 1 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17329.inp" -scrdir="/scratch/" chk=000283401-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000156 0.020331 0.006988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 292.2680150639 82 192 82 26 26 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0589 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 2.459659 0.000000 2.268985 2.441257 0.000000 3.736785 1.427521 2.863041 0.000000 1.393430 1.401617 1.349518 2.431851 0.000000 1.414495 3.608103 2.308973 4.668605 2.258931 0.000000 2.230285 3.558033 1.412013 4.233130 2.191787 1.390997 0.000000 1.018383 2.797669 3.245765 4.203724 2.164098 2.173429 3.216108 0.000000 2.195348 4.586609 3.377150 5.721118 3.293045 1.086301 2.270589 2.592415 0.000000 2.747592 1.021544 3.278031 2.055594 2.092487 4.055134 4.251993 2.769052 4.921852 0.000000 3.295866 4.538086 2.177991 5.027647 3.221625 2.234669 1.087120 4.257355 2.799698 5.277362 0.000000 4.135039 2.017754 3.123263 1.028581 2.856259 4.980723 4.466246 4.616586 6.029168 2.777647 5.188055 0.000000 3.935952 2.033786 2.569318 1.033057 2.568257 4.630665 3.960784 4.574388 5.705834 2.680718 4.612398 1.688634 0.000000 C3H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0589 AuxInfo=1/0/N:6,7,5,4,1,3,2/CRV:1.3,2.3,3.3,6.2/rA:13NNN2NC3C3C3HHHHHH/rB:;;s2;s1s2s3;s1;s3s6;s1;s6;s2;s7;s4;s4;/rC:;;;;;;;;;;;;; 7.3690363 2.0064351 1.5926934 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= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.92D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -336.336819777681 -336.323920074093 0.012899703588 -336.424376901280 -0.100456827187 -336.435734581100 -0.011357679821 -336.445921062242 -0.010186481142 -336.446998657261 -0.001077595019 -336.447060924388 -0.000062267127 -336.447064164519 -0.000003240132 -336.447088429061 -0.000024264542 -336.447088455228 -0.000000026166 -336.447088468414 -0.000000013186 -336.447088476684 -0.000000008270 -336.447088478575 -0.000000001891 -336.447088478654 -0.000000000079 -336.447088478665 -0.000000000011 -336.447088478662 0.000000000003 -336.447088479 16 3.349563370442e+02 -1.369557356278e+03 4.058859156909e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 402653184 MDV= 396821411 LenX= 396821411 LenY= 396814246 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6717412. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 1.24D+02 8.26D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 4.25D+01 1.78D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 3.28D-01 8.14D-02. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 8.29D-05 1.19D-03. 26 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 1.54D-08 2.09D-05. 3 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 1.80D-12 1.71D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.518 1.181 60.638 -0.815 0.094 30.397 132.988 4.733 123.586 -1.591 0.969 44.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.300S 2018-03-27T10:36:03.000+02:00 -14.05069 -14.04015 -14.00925 -13.97631 -9.98653 -9.92694 -9.91047 -0.94177 -0.89120 -0.79477 -0.73080 -0.65166 -0.55925 -0.53854 -0.52373 -0.45632 -0.44406 -0.42172 -0.38988 -0.38219 -0.36525 -0.26098 -0.24058 -0.21831 -0.20286 -0.16805 -0.00103 0.03186 0.04028 0.06634 0.07637 0.11381 0.12941 0.14217 0.15743 0.16660 0.20174 0.20513 0.26665 0.28178 0.29805 0.31830 0.33947 0.34449 0.36477 0.36949 0.39777 0.42672 0.42815 0.45899 0.47471 0.50025 0.51940 0.54508 0.57962 0.60032 0.60122 0.63565 0.65018 0.71158 0.76707 0.80732 0.82073 0.83805 0.89338 0.91688 0.96262 0.97569 1.03547 1.12585 1.23144 1.28231 1.35959 1.43154 1.48415 22.38951 22.43249 22.63288 31.39634 31.45229 31.47969 31.53415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C H H H H H H -0.397920 -0.360345 -0.143373 -0.520575 0.191816 -0.209179 -0.276422 0.305148 0.256910 0.303945 0.248767 0.298036 0.303194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N N N C C C -0.092772 -0.056400 -0.143373 0.080655 0.191816 0.047731 -0.027655 0.00000 4.18726143e-01 1.19175408e+00 -3.10587369e-02 7.85176194e+01 1.18052267e+00 6.06382593e+01 -8.14949215e-01 9.44828269e-02 3.03971294e+01 -12.9660 -10.7412 -0.0007 -0.0006 -0.0003 3.1700 92.1559 166.0580 216.0943 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 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 92.0553 166.0355 216.0886 327.2988 462.3458 522.0609 569.5895 609.4158 672.2415 702.6528 745.9882 827.4375 829.0809 896.2774 961.6521 1070.6445 1087.7947 1168.6388 1175.6988 1258.1769 1294.8625 1325.2610 1355.4816 1465.0156 1497.6451 1562.6243 1688.9639 3228.0319 3258.1241 3374.2096 3499.3526 3530.1580 3594.5805 2.4582 1.7705 2.7105 3.3935 2.6726 1.6983 1.2369 3.1625 2.0038 2.0590 2.4577 2.1227 1.3813 6.6800 3.2674 1.5345 2.1345 2.5589 2.5107 1.9728 1.2688 2.3640 1.9810 1.6807 3.9407 5.6993 1.0592 1.0911 1.1093 1.0450 1.0961 1.0776 1.0814 0.0123 0.0288 0.0746 0.2142 0.3366 0.2727 0.2364 0.6920 0.5335 0.5989 0.8058 0.8563 0.5594 3.1616 1.7803 1.0363 1.4881 2.0591 2.0447 1.8400 1.2534 2.4463 2.1445 2.1253 5.2076 8.1994 1.7801 6.6985 6.9383 7.0098 7.9079 7.9121 8.2328 10.3063 18.7318 7.0797 10.5947 43.1238 181.6286 148.2926 5.5452 47.6716 81.5500 52.0917 109.3836 16.5309 10.4905 3.1695 22.9979 10.5666 32.1844 31.6945 8.1166 0.5043 4.4664 6.8019 26.0998 3.2117 276.7974 29.6927 3.3677 5.4096 2.8559 2.0506 18.8575 30.9962 7 7 7 7 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 -0.02 0.16 0.00 0.00 0.16 -0.01 0.01 -0.19 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.01 0.02 0.01 -0.20 0.00 0.00 -0.23 0.02 0.19 0.51 0.00 0.00 0.02 0.00 -0.35 -0.31 -0.03 0.22 -0.48 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