Gaussian 09 GINC-KIMIK2079 CBGUSER 000250602 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.0972 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1546.inp" -scrdir="/scratch/" chk=000250602.chk nprocshared=4 mem=3GB #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 000250602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 12 12 13 13 19 13 20 21 7 8 12 9 14 10 15 11 16 11 17 18 1.4028 1.4175 1.2076 1.2125 1.4668 1.0344 1.4026 1.0087 1.0139 1.4054 1.4038 1.4728 1.3955 1.0926 1.397 1.0947 1.4004 1.0894 1.3989 1.0896 1.0907 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 1 1 13 13 13 20 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 19 19 20 21 21 8 12 12 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 2 6 6 4 5 5 116.1172 109.3917 109.4244 114.956 121.2587 116.6531 114.538 120.5596 118.577 120.856 119.4911 119.7932 120.715 119.4904 119.7783 120.7306 120.0486 119.9252 120.0259 120.0544 119.8305 120.1148 120.3543 119.7867 119.8588 119.3411 109.2498 131.3572 123.6451 123.1239 113.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 4 4 1 1 19 19 20 20 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 12 12 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 19 2 6 3 5 3 5 3 4 3 4 9 14 9 14 10 15 10 15 1 2 1 2 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -90.8283 35.9284 -7.3744 174.9563 -0.1594 -178.5367 -123.7104 57.9123 -160.8767 17.5103 -12.8535 165.5335 0.4787 -179.2253 179.4974 -0.2066 -0.4173 179.2844 -179.4134 0.2883 157.2899 -20.0032 -23.6945 159.0125 -0.2337 179.9709 179.4674 -0.3279 0.1113 179.9356 -179.5876 0.2367 -0.0687 -179.908 179.7264 -0.1128 0.1307 179.9698 -179.6931 0.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4083 LenP2D= 14136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.79D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00360 0.00523 0.01559 0.01732 0.01766 0.02035 0.02077 0.02079 0.02094 0.02107 0.02108 0.02115 0.02122 0.02278 0.03331 0.04897 0.05499 0.12391 0.15301 0.15808 0.15997 0.16000 0.16002 0.16010 0.16024 0.21999 0.22006 0.23232 0.23614 0.23914 0.24528 0.24761 0.25025 0.26558 0.29800 0.32368 0.34329 0.34518 0.34749 0.34861 0.34898 0.36020 0.38502 0.41412 0.41734 0.42076 0.44241 0.45136 0.45284 0.45674 0.45745 0.45900 0.46241 0.48058 0.91728 0.98051 RFO step: Lambda=-2.37457681D-08. 1 2 0.00056827 0.00000019 0.00000071 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.74710 2.68547 2.37645 2.37269 2.71038 1.96133 2.63215 1.92424 1.92228 2.68368 2.68481 2.79600 2.66313 2.06914 2.66393 2.06659 2.67526 2.06938 2.67551 2.06922 2.07053 1.95360 1.95927 1.89931 2.08638 2.13595 2.04037 2.08266 2.09926 2.05664 2.12722 2.09070 2.07552 2.11697 2.08632 2.08764 2.10920 2.09465 2.09260 2.09593 2.09840 2.08992 2.09486 2.09702 2.09292 2.09324 2.11106 1.94366 2.22823 2.18608 2.17491 1.92174 -2.34543 0.00405 -0.00838 -3.12879 -0.01627 -3.12672 -2.27202 0.90072 -2.84513 0.26556 0.06002 -3.11248 0.00450 -3.13610 3.13359 -0.00701 -0.00398 3.12991 -3.13256 0.00133 3.05357 -0.06507 -0.10073 3.06381 -0.00163 3.14058 3.13894 -0.00204 0.00062 3.13849 -3.13318 0.00470 -0.00172 -3.14045 3.13926 0.00053 0.00223 3.14096 -3.13563 0.00309 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00003 -0.00001 0.00016 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 -0.00011 -0.00032 -0.00010 0.00009 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00009 -0.00008 0.00093 0.00032 -0.00004 -0.00002 0.00013 0.00012 0.00069 0.00068 0.00005 0.00006 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00023 0.00025 0.00023 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00006 -0.00001 -0.00009 0.00003 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00011 -0.00021 0.00004 0.00001 0.00001 -0.00011 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00006 0.00011 0.00001 -0.00003 0.00002 -0.00108 -0.00131 0.00024 0.00002 -0.00083 -0.00069 -0.00044 -0.00030 0.00025 0.00011 -0.00021 -0.00034 -0.00002 -0.00002 -0.00006 -0.00007 -0.00001 -0.00006 0.00004 -0.00002 0.00062 0.00039 0.00058 0.00034 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00004 0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00006 0.00002 0.00012 0.00006 0.00008 -0.00002 0.00008 0.00007 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00031 -0.00027 -0.00009 0.00010 -0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00008 0.00009 0.00000 0.00006 -0.00006 -0.00015 -0.00098 0.00020 0.00000 -0.00070 -0.00057 0.00025 0.00037 0.00030 0.00017 -0.00015 -0.00028 -0.00002 -0.00002 -0.00006 -0.00007 -0.00001 -0.00006 0.00004 -0.00001 0.00085 0.00064 0.00081 0.00060 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00005 0.00002 2.74722 2.68553 2.37654 2.37267 2.71045 1.96141 2.63212 1.92425 1.92228 2.68370 2.68484 2.79596 2.66313 2.06915 2.66391 2.06658 2.67526 2.06938 2.67552 2.06923 2.07054 1.95341 1.95909 1.89900 2.08610 2.13586 2.04047 2.08257 2.09924 2.05666 2.12721 2.09070 2.07551 2.11697 2.08634 2.08762 2.10920 2.09466 2.09259 2.09594 2.09840 2.08992 2.09486 2.09702 2.09293 2.09324 2.11090 1.94374 2.22833 2.18608 2.17497 1.92168 -2.34558 0.00307 -0.00818 -3.12879 -0.01697 -3.12729 -2.27177 0.90109 -2.84484 0.26573 0.05986 -3.11276 0.00448 -3.13612 3.13353 -0.00707 -0.00399 3.12985 -3.13253 0.00132 3.05442 -0.06443 -0.09993 3.06440 -0.00160 3.14060 3.13898 -0.00201 0.00064 3.13846 -3.13311 0.00471 -0.00174 -3.14044 3.13924 0.00055 0.00223 3.14092 -3.13558 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.002413 0.000568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.313954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 4 12 12 13 13 19 13 20 21 7 8 12 9 14 10 15 11 16 11 17 18 1.4537 1.4211 1.2576 1.2556 1.4343 1.0379 1.3929 1.0183 1.0172 1.4201 1.4207 1.4796 1.4093 1.0949 1.4097 1.0936 1.4157 1.0951 1.4158 1.095 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 1 1 13 13 13 20 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 19 19 20 21 21 8 12 12 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 2 6 6 4 5 5 111.933 112.2581 108.8224 119.5405 122.3808 116.9047 119.3279 120.2788 117.8367 121.8805 119.7883 118.9183 121.2934 119.5376 119.6129 120.848 120.0147 119.8971 120.0882 120.2296 119.7437 120.0264 120.1505 119.9157 119.9336 120.9548 111.3637 127.6685 125.2534 124.6131 110.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 12 12 4 4 1 1 19 19 20 20 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 12 12 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 13 19 2 6 3 5 3 5 3 4 3 4 9 14 9 14 10 15 10 15 1 2 1 2 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -134.3831 0.232 -0.4799 -179.2663 -0.932 -179.1476 -130.177 51.6073 -163.0141 15.2154 3.4386 -178.3319 0.2576 -179.6853 179.5415 -0.4014 -0.2283 179.3306 -179.4826 0.0764 174.9567 -3.7285 -5.7715 175.5433 -0.0934 179.9418 179.8481 -0.1168 0.0356 179.8225 -179.5178 0.2691 -0.0986 -179.9344 179.8661 0.0303 0.1278 179.9636 -179.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268317 0.000000 2.623215 3.564542 0.000000 1.402777 2.639044 2.364872 0.000000 3.605576 4.294413 2.301392 2.395970 0.000000 2.356891 2.444979 4.095581 3.655427 5.657249 0.000000 3.631263 2.983919 5.343899 4.832268 6.827106 1.405444 0.000000 2.713976 3.641146 4.129645 4.085422 5.962576 1.403764 2.439676 0.000000 4.748145 4.367449 6.369495 6.049083 8.044295 2.419480 1.395535 2.806196 0.000000 4.094156 4.839275 5.397039 5.475104 7.329449 2.419308 2.806086 1.397028 2.428530 0.000000 4.930954 5.128841 6.390771 6.315206 8.260970 2.788668 2.421936 2.421965 1.400390 1.398851 0.000000 1.417488 1.207638 3.229981 2.393261 4.387724 1.472791 2.474801 2.502076 3.756764 3.775792 4.261224 0.000000 2.342161 3.300809 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-0.02744 0.18770 0.01085 -0.25673 -0.13726 -0.71265 0.09465 -0.13854 0.13008 -0.00264 -0.02411 -0.01938 -0.00014 -0.00048 0.00059 -0.00167 -0.00246 -0.00433 -0.04242 -0.01633 -0.01801 -0.00145 0.01254 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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0.97276 0.84015 1.25359 1.07982 1.07783 0.39764 0.24359 0.35583 1.13245 0.85924 0.97403 0.82872 1.25935 1.06470 1.08837 0.39744 0.30817 0.30243 1.15956 0.83069 0.86857 0.74479 0.79676 1.01600 1.15958 0.12488 0.16819 0.39150 1.15914 0.83130 0.82722 0.72891 0.94358 1.13237 1.06511 0.17960 0.44203 0.30293 1.17429 0.81393 0.75551 0.42847 0.89068 0.92868 0.81940 -0.08135 -0.21370 0.21841 1.17438 0.81401 0.75576 0.54709 0.92028 0.95191 0.74662 0.04735 0.19261 0.21671 1.17439 0.81399 0.75707 0.56100 0.95658 0.92139 0.73753 0.11262 0.07825 0.20457 1.17438 0.81414 0.75681 0.50764 0.93669 0.92338 0.76377 0.09173 0.01358 0.23550 1.17438 0.81412 0.75658 0.50882 0.91748 0.94495 0.76123 -0.05128 0.15820 0.23536 1.17442 0.81413 0.76067 0.51255 0.94390 0.92118 0.74452 0.12498 0.00094 0.22318 1.17457 0.81374 0.81188 0.21553 0.89643 0.83520 0.74672 0.10391 0.12049 0.13066 1.17452 0.81442 0.80067 0.16192 0.85693 0.81878 0.81490 0.07036 0.12320 0.12758 0.51332 0.22185 0.50978 0.20840 0.51778 0.24360 0.51746 0.24369 0.51768 0.24517 0.48763 0.19490 0.49813 0.19040 0.49135 0.17596 0.3951 0.2705 1.6595 1.7272 -41.1417 -73.1111 -81.1701 4.1505 5.0127 1.2958 23.9993 -7.9701 -16.0292 4.1505 5.0127 1.2958 96.1856 -24.8225 3.6329 -16.3345 0.4634 5.6198 2.4212 0.5099 12.5172 9.8198 -2106.9576 -518.8977 -194.5024 -86.1785 56.2061 -82.6847 6.4069 5.0884 4.8038 -569.6809 -590.5191 -124.9100 23.2456 22.1497 -31.6894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332255 0.000000 2.728518 4.485061 0.000000 1.453703 2.624870 2.390075 0.000000 3.620771 4.607143 2.345928 2.317502 0.000000 2.395946 2.458595 4.790179 3.701121 5.904912 0.000000 3.703703 2.923731 6.105128 4.861622 7.061972 1.420144 0.000000 2.753058 3.719074 4.724134 4.205692 6.272143 1.420743 2.463729 0.000000 4.842189 4.331112 7.133221 6.120513 8.320551 2.447729 1.409266 2.836620 0.000000 4.161982 4.900009 5.997924 5.614889 7.663707 2.445501 2.831763 1.409689 2.454013 0.000000 5.025369 5.146866 7.088808 6.435551 8.583831 2.822954 2.446662 2.449790 1.415685 1.415821 0.000000 1.421090 1.257565 3.911609 2.382441 4.595131 1.479577 2.483606 2.535370 3.782933 3.815487 4.301858 0.000000 2.397893 3.821787 1.255575 1.434270 1.392873 4.687559 5.930239 4.931568 7.114011 6.308274 7.275870 3.512441 0.000000 4.054052 2.594954 6.462737 4.963036 7.097549 2.172457 1.094944 3.447183 2.188135 3.926481 3.447821 2.663611 6.113013 0.000000 2.386379 4.015465 3.937257 3.776458 5.653605 2.179438 3.450674 1.093592 3.930120 2.182691 3.445982 2.759543 4.285660 4.342092 0.000000 5.821944 4.999210 8.138287 7.030344 9.225509 3.440827 2.173394 3.931683 1.095067 3.446242 2.181224 4.655867 8.067695 2.523870 5.025182 0.000000 4.800525 5.857312 6.309046 6.238378 8.155171 3.438377 3.926736 2.172056 3.445718 1.094986 2.180615 4.703301 6.776554 5.021451 2.513718 4.350303 0.000000 6.092633 6.222605 8.070799 7.514423 9.645589 3.918633 3.438321 3.440821 2.179876 2.180191 1.095680 5.397472 8.321473 4.355012 4.350945 2.511122 2.510492 0.000000 2.040601 2.056126 3.192785 1.037894 2.634199 3.812351 4.740879 4.625341 6.097252 6.007420 6.632630 2.343566 2.145285 4.612121 4.413918 6.899739 6.759388 7.727780 0.000000 3.931045 4.621212 3.246060 2.495874 1.018262 6.175133 7.252297 6.674441 8.564355 8.082359 8.929252 4.783674 2.120397 7.183321 6.130770 9.423996 8.637302 10.008442 2.572377 0.000000 4.445303 5.519673 2.570142 3.253346 1.017226 6.715950 7.900919 6.979134 9.123259 8.340407 9.318119 5.466554 2.063281 7.971857 6.287398 10.044932 8.756188 10.359077 3.607393 1.756785 0.000000 2.1809467 0.3664422 0.3211599 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4035 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.715614570317 -643.549405316546 0.166209253771 -643.920000797211 -0.370595480665 -643.977851553208 -0.057850755998 -643.995838856346 -0.017987303137 -644.000162166585 -0.004323310240 -644.000531372392 -0.000369205806 -644.000564160223 -0.000032787831 -644.000570990508 -0.000006830285 -644.000629410067 -0.000058419559 -644.000629303001 0.000000107066 -644.000629597528 -0.000000294526 -644.000629627096 -0.000000029569 -644.000629634264 -0.000000007168 -644.000629634444 -0.000000000180 -644.000629634463 -0.000000000020 -644.000629634466 -0.000000000003 -644.000629634 17 6.417196441751e+02 -3.005730207679e+03 9.705449988526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55436920e-01 1.06423034e-01 6.52917043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020006512 -0.024692295 0.017961754 0.011735207 0.060546749 -0.027002128 -0.028661853 -0.040004112 -0.038246953 0.027595661 0.006432468 -0.008085729 -0.007420252 -0.002025812 0.007381854 0.005361451 0.006599252 -0.001467512 0.001046412 0.009740715 -0.002685278 0.009151261 -0.009766932 0.003652362 -0.008135618 0.006466367 -0.002077506 0.000761273 -0.009686140 0.001506647 -0.011276061 -0.004375692 -0.000318581 -0.011157697 -0.043788342 0.017352829 0.033527452 0.036654801 0.032039741 0.001143566 0.001609033 -0.000183347 -0.000607603 0.001339740 -0.000474811 -0.003162493 0.002202862 -0.000586749 -0.000413774 -0.003593855 0.000294011 -0.003233556 -0.001405575 -0.000154863 0.003590919 0.001982665 -0.000349547 0.001234530 0.007286870 0.009894250 -0.001072313 -0.001522768 -0.008450442 0.060546749 0.016707646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.012995802923 -644.013041590362 -0.000045787438 -644.013041482298 0.000000108063 -644.013041954146 -0.000000471848 -644.013042014621 -0.000000060475 -644.013042045196 -0.000000030574 -644.013042045380 -0.000000000184 -644.013042045496 -0.000000000116 -644.013042045512 -0.000000000016 -644.013042045499 0.000000000013 -644.013042045 10 6.410749391532e+02 -2.967691126380e+03 9.518487723217e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852270 -18.781908 -18.741437 -14.074555 -14.029074 -10.045511 -10.040103 -9.942022 -9.928375 -9.927385 -9.926333 -9.924765 -9.923926 -1.053702 -0.973943 -0.951655 -0.849765 -0.804758 -0.787353 -0.709441 -0.693919 -0.613107 -0.571009 -0.563916 -0.549111 -0.518472 -0.498926 -0.466753 -0.451919 -0.425659 -0.418138 -0.412668 -0.403788 -0.391602 -0.379568 -0.368608 -0.347981 -0.339832 -0.331534 -0.317524 -0.307882 -0.258770 -0.249870 -0.245063 -0.239289 -0.227282 -0.213246 -0.100632 -0.054363 -0.019794 -0.013533 -0.007723 0.055124 0.083934 0.093681 0.095393 0.107135 0.119470 0.125886 0.133913 0.148256 0.154815 0.164801 0.193802 0.197667 0.214861 0.231766 0.249503 0.255696 0.259578 0.265856 0.268499 0.285168 0.304249 0.320222 0.329291 0.339957 0.351766 0.355867 0.366479 0.375034 0.380407 0.385410 0.395164 0.407953 0.413310 0.416370 0.434800 0.446049 0.458440 0.469145 0.475964 0.494834 0.505381 0.520006 0.546617 0.563261 0.586271 0.593034 0.611809 0.645101 0.649377 0.674050 0.692751 0.716185 0.729665 0.757260 0.777900 0.788188 0.801126 0.818775 0.859674 0.885780 0.894998 0.909092 0.934950 0.945494 0.978264 0.998914 1.031859 1.045699 1.055432 1.105009 1.146565 1.176340 1.244230 1.261514 1.314466 1.355439 1.471682 1.636935 1.650557 1.737482 22.247287 22.330797 22.462705 22.536816 22.566752 22.641005 22.661559 22.754556 31.392831 31.431205 41.474968 41.526784 41.533967 29.115496 29.117257 29.117810 22.047440 22.046660 15.955580 15.961130 15.953929 15.956234 15.954704 15.954656 15.955875 15.955784 2.419312 2.558593 2.733885 2.180844 1.763251 1.929566 1.699404 1.626973 1.802569 1.633314 1.692483 1.663499 1.490553 1.305284 1.535935 1.692983 1.816183 1.603293 1.759167 1.420343 1.214342 1.499357 2.354016 2.269065 1.219305 1.485448 1.466754 2.100684 2.401569 1.384175 1.161057 2.081814 2.226965 2.252927 1.853958 1.397561 2.790250 2.482270 2.005894 1.623860 1.769600 1.749626 1.339596 1.351278 1.191767 1.562832 2.240431 1.381914 1.721550 1.901949 1.530550 1.355165 1.396952 1.291339 1.515224 1.420003 1.400829 1.407647 1.604906 1.414591 1.728522 1.324426 1.878231 1.801767 1.999842 1.427889 1.579690 1.668685 1.693509 1.937509 1.881609 1.913330 1.950808 2.122251 2.199864 2.451113 2.406229 1.572824 2.214509 2.911500 2.171621 2.508823 2.004167 2.252933 2.223056 2.238264 3.108580 2.341785 2.074154 2.284873 2.898575 2.551450 2.418416 2.612923 2.607526 2.765474 2.547156 2.758603 2.796336 2.902257 2.944710 3.133823 2.926201 2.997156 2.839032 2.889359 3.046447 2.880207 2.510979 2.706961 2.991750 2.668438 3.233539 2.908752 2.809598 3.682845 2.913723 5.041056 5.034082 5.352554 57.411351 57.398846 57.407948 57.405728 57.402265 57.390311 57.396376 57.380639 80.072565 80.076052 105.848243 105.842306 105.844502 6.410749391532D+02 PT1637.300S 2018-02-10T09:25:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.233629 -0.212864 -0.214900 -0.260508 -0.612184 0.265675 -0.366718 -0.317384 -0.217624 -0.219852 -0.220468 0.150855 0.236709 0.264822 0.281823 0.238613 0.238853 0.237148 0.317473 0.311469 0.332692 0.00000 -10.04551 -10.04010 -9.94202 -9.92837 -9.92738 -9.92633 -9.92477 -9.92393 -1.05370 -0.97394 -0.95165 -0.84976 -0.80476 -0.78735 -0.70944 -0.69392 -0.61311 -0.57101 -0.56392 -0.54911 -0.51847 -0.49893 -0.46675 -0.45192 -0.42566 -0.41814 -0.41267 -0.40379 -0.39160 -0.37957 -0.36861 -0.34798 -0.33983 -0.33153 -0.31752 -0.30788 -0.25877 -0.24987 -0.24506 -0.23929 -0.22728 -0.21325 -0.10063 -0.05436 -0.01979 -0.01353 -0.00772 0.05512 0.08393 0.09368 0.09539 0.10713 0.11947 0.12589 0.13391 0.14826 0.15482 0.16480 0.19380 0.19767 0.21486 0.23177 0.24950 0.25570 0.25958 0.26586 0.26850 0.28517 0.30425 0.32022 0.32929 0.33996 0.35177 0.35587 0.36648 0.37503 0.38041 0.38541 0.39516 0.40795 0.41331 0.41637 0.43480 0.44605 0.45844 0.46914 0.47596 0.49483 0.50538 0.52001 0.54662 0.56326 0.58627 0.59303 0.61181 0.64510 0.64938 0.67405 0.69275 0.71619 0.72967 0.75726 0.77790 0.78819 0.80113 0.81877 0.85967 0.88578 0.89500 0.90909 0.93495 0.94549 0.97826 0.99891 1.03186 1.04570 1.05543 1.10501 1.14657 1.17634 1.24423 1.26151 1.31447 1.35544 1.47168 1.63693 1.65056 1.73748 22.24729 22.33080 22.46270 22.53682 22.56675 22.64100 22.66156 22.75456 31.39283 31.43121 41.47497 41.52678 41.53397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85227 -18.78191 -18.74144 -14.07455 -14.02907 -10.04551 -10.04010 -9.94202 -9.92837 -9.92738 -9.92633 -9.92477 -9.92393 -1.05370 -0.97394 -0.95165 -0.84976 -0.80476 -0.78735 -0.70944 -0.69392 -0.61311 -0.57101 -0.56392 -0.54911 -0.51847 -0.49893 -0.46675 -0.45192 -0.42566 -0.41814 -0.41267 -0.40379 -0.39160 -0.37957 -0.36861 -0.34798 -0.33983 -0.33153 -0.31752 -0.30788 -0.25877 -0.24987 -0.24506 -0.23929 -0.22728 -0.21325 -0.10063 -0.05436 -0.01979 -0.01353 -0.00772 0.05512 0.08393 0.09368 0.09539 0.10713 0.11947 0.12589 0.13391 0.14826 0.15482 0.16480 0.19380 0.19767 0.21486 0.23177 0.24950 0.25570 0.25958 0.26586 0.26850 0.28517 0.30425 0.32022 0.32929 0.33996 0.35177 0.35587 0.36648 0.37503 0.38041 0.38541 0.39516 0.40795 0.41331 0.41637 0.43480 0.44605 0.45844 0.46914 0.47596 0.49483 0.50538 0.52001 0.54662 0.56326 0.58627 0.59303 0.61181 0.64510 0.64938 0.67405 0.69275 0.71619 0.72967 0.75726 0.77790 0.78819 0.80113 0.81877 0.85967 0.88578 0.89500 0.90909 0.93495 0.94549 0.97826 0.99891 1.03186 1.04570 1.05543 1.10501 1.14657 1.17634 1.24423 1.26151 1.31447 1.35544 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13259 0.85897 0.97176 0.92951 0.89634 1.16807 1.28513 0.17400 0.34679 0.44998 1.13253 0.85917 0.97371 0.86486 1.27148 1.05568 1.04941 0.44247 0.23781 0.39061 1.13254 0.85918 0.97756 0.84407 1.29387 1.03142 1.05266 0.44385 0.25882 0.35216 1.15949 0.83080 0.86119 0.74055 0.78505 0.97276 1.22412 0.10577 0.13224 0.46360 1.15909 0.83139 0.82237 0.71907 0.95938 1.07509 1.11595 0.20512 0.34208 0.39862 1.17433 0.81397 0.75476 0.44826 0.88145 0.92529 0.81220 -0.07826 -0.20295 0.23186 1.17441 0.81403 0.75641 0.55869 0.91271 0.95264 0.73674 0.03655 0.18097 0.21814 1.17441 0.81402 0.75637 0.57053 0.95138 0.91769 0.73366 0.10423 0.08115 0.21410 1.17441 0.81416 0.75665 0.52035 0.93081 0.91952 0.75623 0.08362 0.01772 0.24007 1.17441 0.81415 0.75634 0.52200 0.90971 0.94200 0.75422 -0.04572 0.14843 0.23847 1.17445 0.81415 0.76084 0.52648 0.93997 0.91527 0.73532 0.12581 -0.00461 0.23028 1.17462 0.81382 0.80866 0.24676 0.87929 0.83084 0.73969 0.06830 0.08765 0.16307 1.17454 0.81456 0.80057 0.14304 0.84364 0.84898 0.78765 0.10282 0.08032 0.14983 0.51075 0.22019 0.51053 0.20660 0.51486 0.24863 0.51470 0.24825 0.51500 0.24934 0.47624 0.18693 0.49038 0.18712 0.48688 0.16900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.213141 -0.277728 -0.246124 -0.275576 -0.628149 0.239090 -0.341297 -0.317533 -0.213541 -0.214000 -0.217955 0.187303 0.254042 0.269065 0.282875 0.236512 0.237046 0.235669 0.336823 0.322500 0.344120 0.00000 -1.43794589e-01 5.71374048e-01 3.94094881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3655 1.4523 1.0017 1.8017 -42.8239 -76.5940 -79.8134 11.9490 3.8836 -1.4257 23.5865 -10.1836 -13.4029 11.9490 3.8836 -1.4257 80.4657 -12.8238 2.1247 -25.2768 36.4239 4.9099 2.5157 3.2335 9.1784 2.3672 -2373.1791 -597.9102 -126.8230 94.5605 60.1239 -14.1130 -14.4982 25.5466 -6.6140 -647.8937 -653.1267 -128.2546 0.8882 31.0113 -17.4643 0 -644.013042 3.194E-9 1.692E-5 17.5360031,-7.5712406,-9.9647625,8.8838255,2.8873903,-1.059983 C01 [X(C8H8N2O3)] -0.1437946 0.571374 0.3940949 @ 0.000011117 -0.000032526 -0.000010838 0.000034328 0.000036257 -0.000004154 0.000006463 0.000011071 0.000016807 0.000045743 0.000004970 0.000032547 -0.000023058 -0.000002360 -0.000021192 0.000025102 0.000010740 0.000000337 -0.000011028 -0.000007190 -0.000006602 -0.000013404 -0.000016786 0.000008342 0.000001159 -0.000005961 -0.000001264 0.000013393 -0.000000054 0.000007306 0.000000254 -0.000003712 0.000005170 -0.000072023 -0.000016322 -0.000004227 -0.000021987 0.000009556 -0.000015875 -0.000002687 -0.000001995 -0.000003380 0.000001894 0.000003216 0.000002613 -0.000001144 -0.000007212 -0.000001243 0.000004058 -0.000003960 0.000007006 0.000001976 -0.000007273 0.000004735 -0.000017716 0.000010708 -0.000021543 0.000007255 0.000007354 0.000000859 0.000010304 0.000011478 0.000004596 172.0972 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250602 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2373.inp" -scrdir="/scratch/" chk=000250602-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 000250602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000027 0.010684 0.003847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.927273e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.7543731392 146 344 146 47 47 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332255 0.000000 2.728519 4.485061 0.000000 1.453703 2.624870 2.390076 0.000000 3.620771 4.607143 2.345928 2.317502 0.000000 2.395946 2.458595 4.790180 3.701121 5.904912 0.000000 3.703702 2.923731 6.105128 4.861621 7.061971 1.420144 0.000000 2.753058 3.719074 4.724134 4.205691 6.272143 1.420742 2.463728 0.000000 4.842188 4.331112 7.133222 6.120513 8.320551 2.447729 1.409266 2.836621 0.000000 4.161982 4.900009 5.997925 5.614888 7.663707 2.445500 2.831763 1.409689 2.454013 0.000000 5.025369 5.146867 7.088808 6.435551 8.583831 2.822954 2.446663 2.449791 1.415686 1.415820 0.000000 1.421091 1.257565 3.911610 2.382441 4.595131 1.479577 2.483605 2.535370 3.782932 3.815486 4.301858 0.000000 2.397893 3.821786 1.255576 1.434270 1.392873 4.687558 5.930238 4.931567 7.114010 6.308274 7.275870 3.512441 0.000000 4.054052 2.594954 6.462737 4.963036 7.097549 2.172457 1.094944 3.447183 2.188135 3.926481 3.447822 2.663610 6.113013 0.000000 2.386379 4.015465 3.937258 3.776458 5.653605 2.179438 3.450673 1.093592 3.930120 2.182691 3.445981 2.759544 4.285660 4.342092 0.000000 5.821944 4.999210 8.138287 7.030344 9.225509 3.440827 2.173394 3.931683 1.095067 3.446242 2.181224 4.655867 8.067694 2.523870 5.025182 0.000000 4.800525 5.857311 6.309046 6.238378 8.155172 3.438376 3.926736 2.172056 3.445718 1.094986 2.180614 4.703301 6.776554 5.021451 2.513718 4.350302 0.000000 6.092632 6.222605 8.070800 7.514423 9.645589 3.918633 3.438321 3.440822 2.179876 2.180191 1.095680 5.397472 8.321472 4.355011 4.350945 2.511121 2.510492 0.000000 2.040602 2.056125 3.192786 1.037895 2.634200 3.812351 4.740878 4.625341 6.097251 6.007421 6.632630 2.343566 2.145285 4.612121 4.413919 6.899739 6.759388 7.727780 0.000000 3.931046 4.621212 3.246061 2.495875 1.018262 6.175133 7.252297 6.674441 8.564355 8.082359 8.929252 4.783675 2.120398 7.183322 6.130771 9.423996 8.637303 10.008442 2.572378 0.000000 4.445303 5.519672 2.570142 3.253347 1.017226 6.715950 7.900918 6.979134 9.123259 8.340407 9.318119 5.466554 2.063282 7.971857 6.287399 10.044932 8.756188 10.359077 3.607393 1.756785 0.000000 C8H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,9,10,7,8,6,12,13,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;;;s6;s6;s7;s8;s9s10;s1s2s6;s3s4s5;s7;s8;s9;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1809466 0.3664422 0.3211599 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= 4465 NPrTT= 23302 LenC2= 4035 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.722328312824 -643.381735010258 0.340593302566 -643.806444913198 -0.424709902940 -644.003337267657 -0.196892354459 -644.007670034164 -0.004332766507 -644.012226989942 -0.004556955778 -644.012813251668 -0.000586261726 -644.012950378026 -0.000137126358 -644.012974057240 -0.000023679214 -644.012976006880 -0.000001949640 -644.013032337183 -0.000056330303 -644.013032243289 0.000000093894 -644.013032463090 -0.000000219801 -644.013032473882 -0.000000010792 -644.013032484520 -0.000000010639 -644.013032485813 -0.000000001292 -644.013032485839 -0.000000000026 -644.013032485848 -0.000000000010 -644.013032485839 0.000000000010 -644.013032486 19 6.410749433899e+02 -2.967691063040e+03 9.518487140250e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.59D+02 8.98D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.30D+02 2.16D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 6.60D-01 9.42D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 4.64D-04 2.38D-03. 50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 7.14D-08 2.90D-05. 10 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.11D-11 5.39D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.87D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.165 -7.175 113.311 4.739 1.754 51.141 297.485 -19.988 264.056 16.296 7.625 83.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.300S 2018-02-10T09:28:42.000+01:00 -18.85227 -18.78191 -18.74144 -14.07456 -14.02907 -10.04551 -10.04011 -9.94202 -9.92837 -9.92738 -9.92633 -9.92477 -9.92393 -1.05370 -0.97394 -0.95166 -0.84977 -0.80476 -0.78735 -0.70944 -0.69392 -0.61311 -0.57101 -0.56392 -0.54911 -0.51847 -0.49892 -0.46675 -0.45192 -0.42566 -0.41814 -0.41267 -0.40379 -0.39160 -0.37957 -0.36861 -0.34798 -0.33983 -0.33153 -0.31753 -0.30788 -0.25877 -0.24987 -0.24506 -0.23929 -0.22728 -0.21325 -0.10063 -0.05437 -0.01979 -0.01353 -0.00772 0.05513 0.08394 0.09368 0.09540 0.10714 0.11947 0.12588 0.13391 0.14826 0.15482 0.16480 0.19381 0.19766 0.21486 0.23177 0.24950 0.25571 0.25958 0.26586 0.26851 0.28516 0.30425 0.32022 0.32930 0.33995 0.35178 0.35587 0.36648 0.37502 0.38040 0.38542 0.39516 0.40796 0.41331 0.41637 0.43482 0.44605 0.45844 0.46915 0.47597 0.49483 0.50538 0.52001 0.54661 0.56326 0.58627 0.59303 0.61181 0.64509 0.64937 0.67406 0.69275 0.71618 0.72966 0.75726 0.77791 0.78819 0.80114 0.81877 0.85968 0.88578 0.89500 0.90909 0.93495 0.94549 0.97827 0.99891 1.03184 1.04571 1.05543 1.10500 1.14655 1.17634 1.24423 1.26151 1.31447 1.35546 1.47169 1.63692 1.65057 1.73748 22.24729 22.33079 22.46270 22.53681 22.56675 22.64100 22.66156 22.75456 31.39283 31.43121 41.47497 41.52678 41.53396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.213145 -0.277751 -0.246116 -0.275573 -0.628159 0.239082 -0.341271 -0.317535 -0.213552 -0.213974 -0.217948 0.187341 0.254026 0.269049 0.282867 0.236519 0.237037 0.235664 0.336811 0.322503 0.344123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.213145 -0.277751 -0.246116 0.061238 0.038466 0.239082 -0.072223 -0.034668 0.022968 0.023063 0.017716 0.187341 0.254026 0.00000 1.30479749e-01 5.90884416e-01 -3.69136898e-01 1.81165063e+02 -7.17515678e+00 1.13311199e+02 4.73855031e+00 1.75381581e+00 5.11409012e+01 -14.1755 -8.3256 -4.8559 0.0008 0.0008 0.0012 23.3351 46.4391 52.3910 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 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