Gaussian 09 GINC-KIMIK2027 CBGUSER 000090614 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.047 0 1 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11165.inp" -scrdir="/scratch/" chk=000090614.chk nprocshared=4 mem=7GB #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 000090614 1 2 3 4 5 6 7 8 9 10 16 16 14 14 14 14 12 12 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 0 0 2 2 2 2 0 0 1 1 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 1 2 3 3 3 4 4 5 6 8 5 5 6 7 9 7 8 7 8 10 1.2673 1.2671 1.3416 1.3602 1.0134 1.3128 1.3655 1.3949 1.3348 1.0797 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 6 6 7 7 1 1 2 3 3 3 4 4 4 6 3 3 3 4 5 5 5 6 7 7 7 8 8 8 7 9 9 8 2 7 7 8 4 5 5 6 10 10 111.2179 119.2419 129.5402 102.3865 120.0446 119.9699 119.9855 100.9286 109.665 124.7605 125.5745 115.802 123.1347 121.0633 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 7 9 6 6 9 9 8 8 7 7 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 7 7 7 7 8 8 8 8 4 5 4 5 3 5 6 10 3 4 3 4 4 10 0.0045 -179.9995 0.0176 179.9527 -179.9779 -0.0428 -0.0303 -179.9647 0.0361 -179.9893 -179.9204 0.0044 0.0516 179.9764 -0.0255 179.9993 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 50 100 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 10 10 10 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= 1378 NPrTT= 7434 LenC2= 1332 LenP2D= 5268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01760 0.02124 0.02173 0.02277 0.02360 0.02511 0.09954 0.14806 0.15949 0.22212 0.23651 0.24611 0.28528 0.33376 0.35987 0.37913 0.45440 0.46143 0.50144 0.53671 0.54820 0.66852 0.70227 0.76081 RFO step: Lambda=-2.24978513D-07. 1 2 0.00055909 0.00000021 0.00000157 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.41572 2.45986 2.61395 2.60296 1.92866 2.54741 2.61751 2.75136 2.60004 2.05221 1.91784 2.12539 2.23995 1.79052 2.19942 2.08020 2.00357 1.77622 1.93438 2.11247 2.23633 2.00582 2.15714 2.12023 -0.00028 3.14146 0.00008 -3.14147 3.14152 -0.00004 0.00016 -3.14148 -0.00036 -3.14155 -3.14153 0.00011 0.00012 -3.14143 0.00041 -3.14158 -0.00009 -0.00003 0.00006 0.00005 -0.00001 -0.00008 0.00009 0.00009 -0.00011 0.00000 -0.00002 -0.00006 0.00009 0.00000 0.00007 -0.00001 -0.00006 0.00001 0.00000 0.00014 -0.00015 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00011 0.00003 -0.00003 -0.00010 -0.00002 0.00009 -0.00016 0.00007 -0.00001 0.00024 -0.00004 -0.00018 -0.00011 -0.00005 0.00020 -0.00015 0.00008 0.00000 -0.00008 -0.00007 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00008 0.00001 0.00006 0.00007 -0.00008 -0.00007 0.00009 0.00000 -0.00015 -0.00003 0.00013 0.00009 -0.00002 -0.00007 0.00014 0.00026 -0.00016 0.00000 -0.00019 -0.00035 0.00053 0.00000 0.00005 0.00000 -0.00005 0.00016 0.00010 0.00047 -0.00057 -0.00007 0.00004 0.00003 0.00104 0.00056 -0.00034 -0.00043 0.00018 0.00009 -0.00052 -0.00042 0.00127 -0.00016 -0.00005 -0.00015 0.00002 -0.00009 -0.00145 -0.00005 -0.00018 -0.00006 0.00012 0.00009 -0.00003 -0.00018 0.00017 0.00023 -0.00026 -0.00001 -0.00010 -0.00050 0.00060 -0.00001 0.00028 -0.00004 -0.00023 0.00005 0.00004 0.00067 -0.00072 0.00001 0.00004 -0.00005 0.00097 0.00052 -0.00032 -0.00041 0.00017 0.00008 -0.00049 -0.00039 0.00119 -0.00015 0.00002 -0.00009 -0.00005 -0.00016 -0.00136 -0.00005 2.41553 2.45980 2.61407 2.60306 1.92863 2.54724 2.61768 2.75159 2.59978 2.05220 1.91774 2.12489 2.24055 1.79052 2.19969 2.08016 2.00333 1.77627 1.93442 2.11315 2.23562 2.00583 2.15718 2.12018 0.00069 -3.14121 -0.00023 3.14131 -3.14150 0.00004 -0.00033 3.14131 0.00083 3.14148 -3.14151 0.00002 0.00007 -3.14158 -0.00095 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000054 0.001873 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.515776e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 5 6 8 5 5 6 7 9 7 8 7 8 10 1.2783 1.3017 1.3832 1.3774 1.0206 1.348 1.3851 1.456 1.3759 1.086 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 6 6 7 7 1 1 2 3 3 3 4 4 4 6 3 3 3 4 5 5 5 6 7 7 7 8 8 8 7 9 9 8 2 7 7 8 4 5 5 6 10 10 109.8842 121.776 128.3398 102.5894 126.0173 119.1868 114.7959 101.7698 110.8316 121.0358 128.1325 114.925 123.5948 121.4801 -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 = 0.0001|-DE/DX = -0.0001|-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 7 9 6 6 9 9 8 8 7 7 1 1 2 2 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 7 7 7 7 8 8 8 4 5 4 5 3 5 6 10 3 4 3 4 4 -0.0162 -180.0077 0.0048 180.007 -180.0044 -0.0021 0.009 180.0065 -0.0207 180.0024 -179.9964 0.0063 0.0069 -179.9904 0.0232 -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 0 112.047 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; 0.000000 2.195288 0.000000 3.573012 2.803692 0.000000 2.791810 3.533110 2.185257 0.000000 1.267252 1.267079 2.441135 2.408259 0.000000 4.526329 4.118479 1.341638 2.287566 3.566336 0.000000 2.305991 2.306024 1.360175 1.312807 1.394860 2.229565 0.000000 4.086494 4.362100 2.064124 1.365531 3.454733 1.334769 2.087394 0.000000 4.071635 2.718275 1.013383 3.171681 2.824202 2.038444 2.152214 3.030531 0.000000 4.945493 5.423609 3.103847 2.154612 4.457645 2.105873 3.128258 1.079734 4.027202 0.000000 5.6596778 1.7199694 1.3190974 -14.05634 -10.05699 -9.99336 -1.16878 -1.08663 -0.99333 -0.90817 -0.84833 -0.75053 -0.63324 -0.62931 -0.54062 -0.53006 -0.50415 -0.46678 -0.46406 -0.44234 -0.33151 -0.32758 -0.30172 -0.29116 -0.29051 -0.28050 -0.25535 -0.16734 -0.06557 -0.02574 0.02683 0.05516 0.09641 0.11544 0.12127 0.17122 0.18805 0.19354 0.22314 0.25211 0.26247 0.28797 0.29586 0.33994 0.37001 0.39972 0.41931 0.45573 0.46228 0.49403 0.49521 0.49725 0.51777 0.53733 0.54702 0.58259 0.59673 0.66123 0.67119 0.71449 0.71501 0.74008 0.74586 0.78886 0.81967 0.88462 0.97843 1.08907 1.19688 1.26156 1.30974 1.38387 1.53748 1.72902 22.34502 22.42607 31.27012 31.32556 31.42881 31.45007 41.43109 41.53299 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 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 -18.82491 -18.82234 -14.24802 -14.14138 -14.09158 -14.05634 -10.05699 -9.99336 -1.16878 -1.08663 -0.99333 -0.90817 -0.84833 -0.75053 -0.63324 -0.62931 -0.54062 -0.53006 -0.50415 -0.46678 -0.46406 -0.44234 -0.33151 -0.32758 -0.30172 -0.29116 -0.29051 -0.28050 -0.25535 -0.16734 -0.06557 -0.02574 0.02683 0.05516 0.09641 0.11544 0.12127 0.17122 0.18805 0.19354 0.22314 0.25211 0.26247 0.28797 0.29586 0.33994 0.37001 0.39972 0.41931 0.45573 0.46228 0.49403 0.49521 0.49725 0.51777 0.53733 0.54702 0.58259 0.59673 0.66123 0.67119 0.71449 0.71501 0.74008 0.74586 0.78886 0.81967 0.88462 0.97843 1.08907 1.19688 1.26156 1.30974 1.38387 1.53748 1.72902 22.34502 22.42607 31.27012 31.32556 31.42881 31.45007 41.43109 41.53299 -0.00110 0.58052 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06167 0.01301 0.08852 0.02171 0.01935 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-0.00006 0.00000 -0.00025 -0.00002 0.00623 0.04806 0.00678 -0.05864 0.08045 -0.08185 0.05111 0.19732 -0.10318 -0.00006 -0.09837 0.00003 0.04228 -0.08912 -0.00012 -0.08039 0.00007 -0.00009 -0.01941 0.01053 0.00777 0.00000 0.00000 -0.00005 0.17769 0.07664 0.00038 0.03206 -0.08009 0.00044 -0.06213 -0.00115 0.00001 -0.11342 0.02196 -0.00021 -0.14121 -0.11156 -0.02111 -0.01046 -0.00033 0.21633 -0.00958 0.00295 -0.10488 0.10619 0.00033 -0.11439 -0.09143 -0.00002 -0.09720 -0.00029 0.03031 -0.00016 0.01590 -0.15094 0.36205 0.42508 -0.01319 0.14294 -1.17458 -0.03465 -0.52505 0.01883 0.06099 -0.36381 0.03987 -0.00845 0.01223 -0.00404 -0.00611 -0.00079 0.00368 0.00809 0.00188 -0.00153 -0.00007 -0.00023 0.00019 -0.00106 -0.00018 0.00062 -0.00102 -0.00052 0.01284 0.00834 -0.00930 0.00001 0.00188 0.01079 0.01324 0.05842 -0.05588 -0.00005 -0.03153 0.00003 0.00437 -0.10451 -0.00031 -0.20344 0.00018 0.00011 0.01846 0.06558 -0.01229 -0.00011 0.00006 -0.00020 1.78678 0.80568 0.15233 0.14674 -0.63796 -0.54645 0.07004 -0.48766 0.00012 -0.97254 -0.12070 0.00053 0.23825 0.32910 -0.29437 0.12718 0.00012 -0.27607 0.34831 0.01607 -0.60183 0.08281 0.00111 -0.08015 -0.74227 0.00014 -0.67506 -0.00138 0.50320 -0.01192 1.15980 -0.04941 -1.21106 -3.18683 -0.73528 0.08621 -0.21708 -0.28604 0.56201 -0.07055 0.60089 0.94161 0.41026 0.13858 0.04045 -0.00589 -0.00909 0.00573 -0.04052 -0.05327 0.01996 0.01850 -0.00003 -0.00002 -0.00011 0.00004 -0.00036 -0.00023 -0.00051 -0.00039 0.00226 0.01759 -0.00162 0.01273 -0.03781 0.02592 -0.08044 0.10835 -0.02100 -0.00002 0.00911 -0.00005 -0.08047 0.25723 -0.00011 -0.08903 0.00010 0.00003 0.00238 0.03580 -0.00585 0.00000 -0.00002 0.00003 0.03704 0.01368 -0.15341 -0.02533 -0.01883 -0.01725 0.04193 -0.01401 0.00004 0.07767 -0.09520 -0.00028 -0.10546 -0.11889 -0.17458 0.01268 -0.00003 -0.05424 0.05873 0.00092 -0.03616 0.03082 0.00004 0.06524 -0.11815 0.00012 -0.10870 0.00016 -0.02059 -0.00104 0.11328 -0.00857 0.00798 -0.02699 -0.13132 -0.09852 -0.10825 1.23728 0.56149 -0.27433 -0.23179 -0.59011 -0.08276 -0.01109 0.03182 0.02307 0.00991 0.00787 0.01299 0.01695 0.00145 -0.00045 -0.00005 -0.00002 0.00078 0.00037 0.00139 0.00083 0.00480 0.00089 -0.00598 -0.00108 0.00045 -0.00041 -0.00628 -0.01626 0.00117 -0.00006 -0.00867 -0.00001 0.01574 -0.00005 -0.03778 0.14926 -0.00015 -0.11119 0.00011 0.00010 0.02359 0.04149 0.00256 -0.00007 -0.00009 -0.00004 0.15555 0.01506 -0.59270 -0.36371 0.05622 0.67885 0.89261 -0.17436 -0.00007 1.32699 -2.24820 -0.00332 -0.52115 -1.69313 -1.22603 -0.07557 0.00030 -0.16314 0.33466 0.02145 -0.81968 0.35087 0.00085 -0.05844 -0.84523 0.00266 -1.15923 0.00029 -0.11477 0.00257 -0.80452 -1.23234 -0.46578 1.48687 0.15235 0.65852 1.83395 -3.20791 -1.60618 0.73885 0.39723 1.69500 0.55933 -0.00935 -0.21123 0.01339 -0.05895 -0.03506 -0.03231 -0.05298 0.01405 -0.00292 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 10 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|10 H 1S|2S 1.13276 0.85877 0.99548 0.93089 1.22680 1.04157 1.01973 0.35653 0.24287 0.34434 1.13272 0.85885 0.98832 0.92886 1.26456 0.99253 1.04732 0.39373 0.23204 0.36593 1.15920 0.83101 0.85086 0.68348 0.94249 1.04076 1.12751 0.09220 0.22729 0.40076 1.15982 0.83023 0.90338 0.71681 0.94015 1.13245 0.85236 -0.05350 0.26045 0.26791 1.15950 0.83060 0.89858 0.55801 1.00851 0.96993 0.99981 0.16471 0.02192 0.30043 1.16006 0.83000 0.91954 0.79906 0.93275 1.02685 0.88031 0.06268 0.07310 0.27330 1.17413 0.81441 0.78643 0.13514 0.84697 0.87047 0.92133 -0.06913 0.13005 0.17895 1.17436 0.81422 0.79389 0.43917 0.92215 0.87415 0.81510 0.13236 0.11225 0.20491 0.48080 0.14071 0.51180 0.20553 3.0642 2.0920 -0.0007 3.7103 -52.6451 -45.8939 -43.2938 -2.8954 0.0010 0.0009 -5.3675 1.3837 3.9838 -2.8954 0.0010 0.0009 14.2815 16.2504 0.0015 7.9749 -17.4014 -0.0102 -4.7045 -0.1313 0.0043 -0.0048 -758.8770 -228.4619 -37.7409 -40.4581 0.0006 8.9692 0.0016 -0.0006 -0.0047 -169.4903 -124.1319 -47.7167 -0.0024 0.0015 1.8153 0 0 0 0 0 0 0 0 0 0 112.047 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; 0.000000 2.299039 0.000000 3.613075 2.712042 0.000000 2.912273 3.613833 2.243916 0.000000 1.278342 1.301704 2.466792 2.522073 0.000000 4.616328 4.078047 1.383242 2.327646 3.639550 0.000000 2.359925 2.324632 1.377428 1.348034 1.455958 2.259809 0.000000 4.212401 4.402778 2.140754 1.385129 3.568270 1.375881 2.133011 0.000000 4.059196 2.538521 1.020602 3.231878 2.797138 2.107565 2.164035 3.122544 0.000000 5.094604 5.478204 3.186072 2.182332 4.585236 2.152428 3.182301 1.085984 4.129528 0.000000 5.2845888 1.6782271 1.2737289 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= 83 83 83 84 84 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 7434 LenC2= 1332 LenP2D= 5242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.62D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -445.950431965870 -446.008391034122 -0.057959068252 -445.862953156877 0.145437877244 -445.401583004912 0.461370151965 -445.401581090823 0.000001914089 -445.591089853251 -0.189508762428 -444.719217311600 0.871872541651 -445.391929037507 -0.672711725907 -446.085547523787 -0.693618486280 -445.987095367077 0.098452156710 -446.085364183969 -0.098268816892 -446.165549189398 -0.080185005429 -446.195336145241 -0.029786955843 -446.201098791194 -0.005762645953 -446.201393803153 -0.000295011959 -446.201415994713 -0.000022191561 -446.201420577288 -0.000004582575 -446.201421074770 -0.000000497481 -446.201421081283 -0.000000006514 -446.201421081511 -0.000000000228 -446.201421081552 -0.000000000041 -446.201421081562 -0.000000000010 -446.201421082 22 4.452072137005e+02 -1.768714328401e+03 5.155177802720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20556590e+00 8.23062334e-01 -2.76407283e-04 1 2 3 4 5 6 7 8 9 10 8 8 7 7 7 7 6 6 1 1 -0.001360636 -0.033483442 -0.000013152 0.001025605 0.049292331 -0.000031472 -0.024625172 0.042263714 -0.000008603 0.009734354 -0.034095128 -0.000082773 -0.038173532 -0.011740437 0.000052729 0.023301264 0.017480178 -0.000024278 0.004933200 0.010073049 0.000057302 0.027721341 -0.041651394 0.000053165 -0.005670767 0.005293255 -0.000003995 0.003114344 -0.003432127 0.000001077 0.049292331 0.020296126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -446.214294611438 -446.214314498051 -0.000019886614 -446.214302477810 0.000012020241 -446.214314621281 -0.000012143471 -446.214316176726 -0.000001555445 -446.214316235944 -0.000000059218 -446.214316261399 -0.000000025456 -446.214316262004 -0.000000000605 -446.214316262142 -0.000000000138 -446.214316262151 -0.000000000008 -446.214316262153 -0.000000000003 -446.214316262 11 4.445440344405e+02 -1.753403561851e+03 5.083710589038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 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 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 -18.837513 -18.833090 -14.251129 -14.138683 -14.091894 -14.060662 -10.058821 -9.998765 -1.147970 -1.054747 -0.992219 -0.888316 -0.830882 -0.728949 -0.624804 -0.614039 -0.542461 -0.514349 -0.500518 -0.469831 -0.451914 -0.444550 -0.327321 -0.323577 -0.299919 -0.294318 -0.288970 -0.279987 -0.267495 -0.173111 -0.076565 -0.037944 0.019839 0.025664 0.083206 0.090171 0.112988 0.146088 0.178967 0.189317 0.230528 0.237220 0.251005 0.289907 0.291211 0.324210 0.363005 0.393346 0.419226 0.423414 0.444580 0.481141 0.485664 0.490181 0.516279 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80.050816 80.068888 105.851021 105.839315 4.445440344405D+02 PT234.900S 2017-06-30T13:33:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C H H -0.149751 -0.204846 -0.355559 -0.010046 0.087996 0.042355 0.211258 -0.282570 0.378494 0.282669 0.00000 -14.06066 -10.05882 -9.99877 -1.14797 -1.05475 -0.99222 -0.88832 -0.83088 -0.72895 -0.62480 -0.61404 -0.54246 -0.51435 -0.50052 -0.46983 -0.45191 -0.44455 -0.32732 -0.32358 -0.29992 -0.29432 -0.28897 -0.27999 -0.26749 -0.17311 -0.07656 -0.03794 0.01984 0.02566 0.08321 0.09017 0.11299 0.14609 0.17897 0.18932 0.23053 0.23722 0.25101 0.28991 0.29121 0.32421 0.36300 0.39335 0.41923 0.42341 0.44458 0.48114 0.48566 0.49018 0.51628 0.53203 0.54018 0.58071 0.58810 0.65148 0.66202 0.71080 0.71227 0.73764 0.74882 0.80151 0.81666 0.87246 0.98465 1.08019 1.19736 1.25468 1.31385 1.38763 1.53248 1.69458 22.32903 22.41289 31.26259 31.33199 31.41012 31.44760 41.41471 41.50790 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 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 10 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|10 H 1S|2S 1.13281 0.85873 1.00012 0.93167 1.23171 1.01985 1.01854 0.35670 0.24463 0.34587 1.13279 0.85881 0.99256 0.93666 1.31369 0.91402 1.04858 0.42906 0.21221 0.37726 1.15927 0.83100 0.84986 0.70371 0.93207 1.02898 1.11559 0.11477 0.22270 0.40862 1.15990 0.83019 0.90565 0.74546 0.92095 1.11658 0.85079 -0.04674 0.27339 0.27880 1.15963 0.83056 0.89671 0.60770 0.98811 0.95380 0.98281 0.17316 0.01903 0.30441 1.16019 0.82992 0.92430 0.82907 0.89938 1.01244 0.87545 0.07438 0.09832 0.28591 1.17429 0.81442 0.78663 0.19205 0.82154 0.84986 0.90040 -0.08203 0.11254 0.18840 1.17445 0.81425 0.79472 0.45289 0.91342 0.85411 0.80216 0.11736 0.10121 0.21641 0.47463 0.14442 0.50725 0.21151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N N N N C C H H -0.140622 -0.215639 -0.366572 -0.034975 0.084076 0.010634 0.241896 -0.240982 0.380942 0.281241 0.00000 1.06086564e+00 7.00897021e-01 2.09297158e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6965 1.7815 0.0005 3.2318 -51.7029 -46.2634 -43.8199 -3.2545 0.0000 0.0001 -4.4408 0.9987 3.4422 -3.2545 0.0000 0.0001 14.3006 15.9177 -0.0014 6.9309 -19.1762 -0.0009 -5.1424 -0.2512 0.0024 0.0007 -767.3475 -243.9016 -38.7111 -42.1522 -0.0037 11.7689 -0.0063 -0.0013 -0.0091 -175.7035 -128.1011 -50.4156 -0.0030 0.0010 3.0301 0 -446.2143163 4.229E-9 8.526E-5 -3.3016446,0.7424837,2.5591609,-2.4196249,-0.000012,0.0000462 C01 [X(C2H2N4O2)] 1.0608656 0.700897 0.0002093 @ 0.000077010 0.000064010 0.000002162 0.000059662 -0.000007598 0.000004091 -0.000094265 0.000024959 -0.000021901 -0.000176890 0.000001278 0.000037514 -0.000235581 -0.000160233 -0.000009640 0.000056532 -0.000118254 0.000047943 0.000152869 0.000041224 -0.000001650 0.000080650 0.000138892 -0.000056803 0.000081690 0.000013658 -0.000002737 -0.000001678 0.000002064 0.000001022 112.047 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000090614 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H2N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.047 0 1 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11565.inp" -scrdir="/scratch/" chk=000090614-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090614 1 2 3 4 5 6 7 8 9 10 16 16 14 14 14 14 12 12 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 0 0 2 2 2 2 0 0 1 1 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| 0.000228 0.000083 0.002164 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.738129e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.2742037745 84 200 84 29 29 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 112.047 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; 0.000000 2.299038 0.000000 3.613074 2.712043 0.000000 2.912273 3.613833 2.243915 0.000000 1.278341 1.301704 2.466792 2.522073 0.000000 4.616327 4.078047 1.383242 2.327646 3.639550 0.000000 2.359924 2.324632 1.377427 1.348034 1.455958 2.259809 0.000000 4.212400 4.402778 2.140753 1.385128 3.568269 1.375881 2.133011 0.000000 4.059195 2.538521 1.020602 3.231878 2.797138 2.107565 2.164034 3.122544 0.000000 5.094604 5.478204 3.186072 2.182331 4.585235 2.152427 3.182301 1.085984 4.129527 0.000000 C2H2N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 112.047 AuxInfo=1/0/N:8,7,4,6,3,5,1,2/E:(7,8)/CRV:1.3,2.3,3.2,4.2,7.1,8.1/rA:10O1O1NN2NN2C3C3HH/rB:;;;s1s2;s3;s3s4s5;s4s6;s3;s8;/rC:;;;;;;;;;; 5.2845919 1.6782271 1.2737291 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= 1378 NPrTT= 7434 LenC2= 1332 LenP2D= 5242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.62D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -445.955509207404 -446.013049629555 -0.057540422151 -446.027758444101 -0.014708814546 -444.836868548609 1.190889895492 -446.046466259789 -1.209597711180 -446.190184269400 -0.143718009611 -446.181543624689 0.008640644712 -446.206511862138 -0.024968237449 -446.212687425182 -0.006175563043 -446.214282199389 -0.001594774207 -446.214310713200 -0.000028513811 -446.214312308263 -0.000001595064 -446.214314705884 -0.000002397620 -446.214314541744 0.000000164139 -446.214314710755 -0.000000169011 -446.214314754249 -0.000000043494 -446.214314765792 -0.000000011543 -446.214314766381 -0.000000000588 -446.214314766496 -0.000000000115 -446.214314766506 -0.000000000010 -446.214314766507 -0.000000000001 -446.214314767 21 4.445440436641e+02 -1.753403670999e+03 5.083711087938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 939524096 MDV= 933108980 LenX= 933108980 LenY= 933101483 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7289826. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.83D-15 3.03D-09 XBig12= 2.49D+02 1.12D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.83D-15 3.03D-09 XBig12= 4.21D+02 4.86D+00. 30 vectors produced by pass 2 Test12= 4.83D-15 3.03D-09 XBig12= 7.31D-01 1.74D-01. 30 vectors produced by pass 3 Test12= 4.83D-15 3.03D-09 XBig12= 1.45D-03 6.53D-03. 29 vectors produced by pass 4 Test12= 4.83D-15 3.03D-09 XBig12= 3.60D-07 9.36D-05. 11 vectors produced by pass 5 Test12= 4.83D-15 3.03D-09 XBig12= 4.44D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 4.83D-15 3.03D-09 XBig12= 1.34D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 162 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.355 -0.651 62.551 0.001 0.003 23.332 175.074 11.542 201.923 0.002 0.010 34.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT140.200S 2017-06-30T13:34:30.000+02:00 -18.83751 -18.83309 -14.25113 -14.13868 -14.09189 -14.06066 -10.05882 -9.99876 -1.14797 -1.05475 -0.99222 -0.88832 -0.83088 -0.72895 -0.62480 -0.61404 -0.54246 -0.51435 -0.50052 -0.46983 -0.45191 -0.44455 -0.32732 -0.32358 -0.29992 -0.29432 -0.28897 -0.27999 -0.26749 -0.17311 -0.07656 -0.03794 0.01984 0.02566 0.08321 0.09017 0.11299 0.14609 0.17897 0.18931 0.23053 0.23722 0.25100 0.28991 0.29121 0.32421 0.36301 0.39334 0.41923 0.42342 0.44458 0.48114 0.48566 0.49017 0.51628 0.53203 0.54019 0.58071 0.58810 0.65147 0.66202 0.71080 0.71227 0.73764 0.74882 0.80152 0.81667 0.87246 0.98466 1.08020 1.19737 1.25468 1.31385 1.38763 1.53248 1.69457 22.32903 22.41289 31.26259 31.33200 31.41012 31.44760 41.41471 41.50790 1-A. 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