Gaussian 09 GINC-KIMIK2029 CBGUSER 000029485 EM64L-G09RevD.01 3-May-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 168.06719999999996 0 1 AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4794.inp" -scrdir="/scratch/" chk=000029485.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 000029485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 7 8 9 10 12 12 12 7 7 8 8 9 10 13 10 11 9 11 11 12 14 15 16 1.2655 1.2657 1.2637 1.2638 1.3665 1.3672 1.0118 1.3146 1.3724 1.398 1.4016 1.3751 1.4745 1.0945 1.0944 1.0944 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 9 9 10 10 1 1 2 3 3 4 5 5 7 5 5 6 6 6 8 10 10 10 14 14 15 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 13 13 11 2 9 9 4 11 11 7 11 11 6 12 12 8 9 9 14 15 16 15 16 16 107.4451 126.3736 126.1814 104.7567 120.2839 119.8553 119.8608 120.5742 119.7121 119.7137 122.3694 104.8313 132.7992 111.8002 121.3959 126.8038 119.6725 111.1667 129.1607 110.755 110.7533 110.6928 108.5306 108.0033 108.0046 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 10 10 13 13 9 9 13 13 11 11 10 10 1 1 2 2 3 3 4 4 5 5 7 7 5 5 5 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 10 10 10 10 10 10 11 11 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 11 7 11 6 12 6 12 5 12 8 9 5 11 5 11 6 9 6 9 6 8 6 8 14 15 16 14 15 16 -179.9257 -0.0141 0.0762 179.9878 -0.0129 -179.9255 179.9852 0.0726 0.0339 179.9407 179.8986 -0.0433 179.8967 0.0131 -0.1352 179.9812 -179.9286 0.0015 0.0513 179.9814 0.0358 -179.8991 179.9341 -0.0008 -60.1731 60.2944 -179.9391 119.9282 -119.6042 0.1622 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 81 100 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3030 LenP2D= 10932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.66D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01671 0.01673 0.01687 0.01719 0.01719 0.02043 0.02066 0.02130 0.02280 0.02397 0.07328 0.07670 0.13110 0.16000 0.16009 0.16066 0.19994 0.23880 0.25000 0.25000 0.25000 0.25121 0.26010 0.31022 0.34303 0.34318 0.34334 0.35609 0.38635 0.41379 0.45669 0.46026 0.46620 0.48722 0.52979 0.58700 0.65577 0.72177 0.77285 0.78184 0.78533 RFO step: Lambda=-5.89775554D-06. 1 2 3 0.00161837 0.00000406 0.00000000 0.00000404 0.00000236 0.00000236 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.41426 2.47454 2.43655 2.42768 2.63121 2.61887 1.93719 2.56730 2.61008 2.75214 2.78532 2.67447 2.82157 2.08810 2.08813 2.07838 1.89742 2.11805 2.26772 1.85620 2.17614 2.11397 1.99307 2.18709 2.05035 2.04575 2.02354 1.82463 2.43501 1.91921 2.17164 2.19233 2.08183 1.92732 2.27403 1.94901 1.94894 1.89408 1.88345 1.89353 1.89340 3.14156 -0.00007 0.00003 3.14158 0.00000 -3.14155 3.14152 -0.00003 0.00007 -3.14156 -3.14144 -0.00012 3.14150 -0.00003 -0.00046 3.14120 3.14092 -0.00034 0.00081 -3.14045 0.00012 3.14140 -3.14153 -0.00025 -1.05340 1.05722 -3.13979 2.08824 -2.08433 0.00185 -0.00070 0.00042 -0.00016 -0.00025 0.00075 -0.00057 0.00001 0.00025 -0.00017 0.00012 -0.00033 0.00092 0.00005 0.00004 0.00004 -0.00005 0.00016 0.00000 -0.00015 0.00005 -0.00034 -0.00002 0.00036 0.00036 -0.00020 -0.00016 0.00012 -0.00043 0.00030 0.00020 0.00006 -0.00026 -0.00039 0.00002 0.00037 0.00003 0.00003 0.00012 -0.00005 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00007 0.00007 -0.00007 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00015 -0.00003 0.00005 0.00015 -0.00002 0.00013 -0.00002 -0.00011 0.00018 -0.00004 -0.00008 0.00019 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00023 -0.00022 0.00000 0.00003 -0.00015 0.00012 0.00002 0.00004 -0.00006 0.00010 0.00001 -0.00010 0.00006 -0.00019 0.00013 -0.00020 -0.00006 0.00026 -0.00002 -0.00002 0.00007 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00130 0.00063 -0.00032 -0.00074 0.00151 -0.00149 0.00008 0.00062 -0.00082 0.00034 -0.00053 0.00125 0.00003 0.00006 0.00006 -0.00016 0.00056 -0.00050 -0.00006 -0.00020 -0.00135 0.00006 0.00129 0.00146 -0.00119 -0.00026 0.00039 -0.00128 0.00089 0.00029 0.00093 -0.00122 -0.00076 0.00063 0.00013 0.00017 0.00020 0.00055 -0.00044 -0.00026 -0.00026 0.00014 0.00022 0.00011 0.00018 -0.00001 0.00000 0.00002 0.00004 -0.00020 -0.00022 0.00007 0.00035 -0.00097 -0.00108 0.00122 0.00111 0.00429 0.00395 -0.00411 -0.00445 -0.00035 -0.00003 -0.00024 0.00007 0.00007 -0.00022 -0.00006 0.00009 -0.00021 -0.00004 -0.00114 0.00060 -0.00027 -0.00059 0.00149 -0.00137 0.00006 0.00051 -0.00064 0.00031 -0.00060 0.00144 0.00007 0.00008 0.00008 -0.00015 0.00056 -0.00027 -0.00028 -0.00019 -0.00132 -0.00009 0.00141 0.00147 -0.00116 -0.00033 0.00049 -0.00128 0.00079 0.00035 0.00074 -0.00109 -0.00095 0.00057 0.00039 0.00016 0.00018 0.00062 -0.00041 -0.00029 -0.00028 0.00015 0.00022 0.00011 0.00019 -0.00001 0.00001 0.00002 0.00004 -0.00020 -0.00023 0.00007 0.00035 -0.00098 -0.00109 0.00122 0.00111 0.00431 0.00397 -0.00412 -0.00447 -0.00035 -0.00003 -0.00025 0.00007 0.00007 -0.00022 -0.00006 0.00009 -0.00020 -0.00004 2.41312 2.47514 2.43627 2.42709 2.63270 2.61750 1.93725 2.56782 2.60944 2.75245 2.78472 2.67591 2.82164 2.08818 2.08821 2.07823 1.89797 2.11777 2.26744 1.85601 2.17482 2.11389 1.99448 2.18855 2.04919 2.04542 2.02403 1.82336 2.43580 1.91955 2.17239 2.19124 2.08087 1.92789 2.27442 1.94917 1.94912 1.89471 1.88303 1.89323 1.89311 -3.14148 0.00015 0.00014 -3.14141 -0.00001 -3.14155 3.14155 0.00001 -0.00013 3.14140 -3.14137 0.00023 3.14052 -0.00112 0.00076 -3.14088 -3.13795 0.00363 -0.00331 3.13827 -0.00024 3.14137 3.14140 -0.00018 -1.05332 1.05700 -3.13985 2.08834 -2.08453 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000918 0.000235 0.004925 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.035066e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 7 8 9 10 12 12 12 7 7 8 8 9 10 13 10 11 9 11 11 12 14 15 16 1.2776 1.3095 1.2894 1.2847 1.3924 1.3858 1.0251 1.3586 1.3812 1.4564 1.4739 1.4153 1.4931 1.105 1.105 1.0998 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0001|-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 9 9 10 10 1 1 2 3 3 4 5 5 7 5 5 6 6 6 8 10 10 10 14 14 15 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 13 13 11 2 9 9 4 11 11 7 11 11 6 12 12 8 9 9 14 15 16 15 16 16 108.7139 121.3552 129.9309 106.3524 124.6834 121.1218 114.1948 125.3108 117.4764 117.2127 115.9403 104.5437 139.516 109.9625 124.426 125.6115 119.2799 110.4275 130.2925 111.6702 111.6659 108.523 107.9135 108.4911 108.4835 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D24 D25 D26 D27 D28 D29 10 10 13 13 9 9 13 13 11 11 10 10 1 1 2 2 3 3 4 4 5 5 7 7 5 5 5 6 6 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 9 9 9 9 10 10 10 10 10 10 11 11 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 7 11 7 11 6 12 6 12 5 12 8 9 5 11 5 11 6 9 6 9 6 8 6 8 14 15 16 14 15 -180.0017 -0.004 0.0019 -180.0005 0.0 -179.9978 179.9961 -0.0018 0.0041 180.0019 -179.9911 -0.0068 179.9949 -0.0016 -0.0262 -180.0227 -180.0384 -0.0192 0.0463 180.0655 0.0067 179.9888 180.0034 -0.0145 -60.3551 60.5743 -179.8964 119.6474 -119.4232 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06719999999996 AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.195241 0.000000 2.377453 4.269070 0.000000 4.298388 5.691932 2.195214 0.000000 3.561648 2.760308 4.183840 4.440172 0.000000 4.279475 4.530383 3.545894 2.709037 2.220837 0.000000 1.265532 1.265701 3.020674 4.459123 2.422194 3.642884 0.000000 3.056129 4.456918 1.263701 1.263833 3.550922 2.398368 3.210605 0.000000 2.305924 2.306131 2.896459 3.615454 1.366484 2.266553 1.397961 2.507894 0.000000 4.501096 4.091486 4.430530 3.985089 1.367183 1.314551 3.542592 3.458313 2.203776 0.000000 2.963585 3.635117 2.305865 2.305995 2.172614 1.372377 2.541163 1.401557 1.375127 2.128498 0.000000 5.916611 5.197693 5.880259 5.178646 2.478690 2.494950 4.870038 4.842785 3.611419 1.474543 3.574708 0.000000 3.991368 2.593234 5.024767 5.443600 1.011783 3.188382 2.739524 4.509356 2.128582 2.127470 3.157866 2.768158 0.000000 6.259787 5.329425 6.421057 5.845748 2.801774 3.201909 5.156537 5.447940 4.014413 2.125077 4.155604 1.094473 2.848742 0.000000 6.260087 5.330258 6.420421 5.844113 2.802514 3.200209 5.156934 5.446729 4.014009 2.125027 4.154318 1.094435 2.850742 1.776802 0.000000 6.602970 6.139022 6.193308 5.100743 3.379734 2.648938 5.666215 5.035510 4.321132 2.124265 3.950861 1.094418 3.815498 1.770888 1.770871 0.000000 1.1763964 0.9874693 0.5386633 -14.22580 -14.12703 -14.05424 -10.05120 -10.03412 -10.03107 -9.94590 -1.16616 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AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.291476 0.000000 2.782734 4.597736 0.000000 4.723477 5.928101 2.286415 0.000000 3.596186 2.602757 4.290710 4.529279 0.000000 4.480770 4.512976 3.612140 2.737622 2.247622 0.000000 1.277573 1.309473 3.288325 4.728809 2.415328 3.747962 0.000000 3.442709 4.718003 1.289365 1.284672 3.674076 2.464036 3.480731 0.000000 2.382555 2.323560 2.984755 3.714509 1.392378 2.296778 1.456372 2.621724 0.000000 4.640068 3.978666 4.553374 4.068222 1.385844 1.358558 3.605153 3.588464 2.257762 0.000000 3.197915 3.726619 2.364018 2.356828 2.220675 1.381195 2.694323 1.473928 1.415267 2.193166 0.000000 6.061607 5.068704 6.009176 5.233558 2.547462 2.537196 4.945616 4.965982 3.697171 1.493109 3.646283 0.000000 3.874390 2.245475 5.100175 5.536166 1.025117 3.247200 2.599383 4.620617 2.115420 2.189785 3.200828 2.922108 0.000000 6.409695 5.207755 6.582094 5.924561 2.899503 3.262576 5.247678 5.600207 4.130804 2.160740 4.254829 1.104973 3.037756 0.000000 6.410479 5.209475 6.581185 5.922447 2.900791 3.261356 5.248786 5.599097 4.131354 2.160699 4.254262 1.104991 3.040081 1.786917 0.000000 6.739050 6.007527 6.246397 5.066768 3.416767 2.634302 5.721895 5.075525 4.359359 2.117166 3.957137 1.099831 3.948315 1.789265 1.789194 0.000000 1.0472893 0.9761789 0.5068730 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= 125 125 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3010 LenP2D= 10786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.17D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -673.233966593567 -673.288789609474 -0.054823015907 -672.755485111929 0.533304497545 -672.364720242647 0.390764869283 -672.364739792206 -0.000019549559 -672.085634412802 0.279105379404 -671.135642687197 0.949991725605 -669.443662507955 1.691980179243 -673.423299125206 -3.979636617251 -673.263600262343 0.159698862863 -673.521208430867 -0.257608168524 -673.549034406472 -0.027825975605 -673.693127810125 -0.144093403653 -673.717217452434 -0.024089642309 -673.722188163969 -0.004970711535 -673.722941498774 -0.000753334804 -673.722988081950 -0.000046583177 -673.722996520847 -0.000008438897 -673.722997532569 -0.000001011722 -673.722998846893 -0.000001314324 -673.723000613094 -0.000001766201 -673.723001069918 -0.000000456825 -673.723001076833 -0.000000006914 -673.723001078878 -0.000000002046 -673.723001079032 -0.000000000153 -673.723001079067 -0.000000000035 -673.723001079 26 6.722013762088e+02 -3.015367320904e+03 9.514100063014e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98148934e+00 1.59835221e+00 1.25988076e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.024608822 -0.006444864 0.000035125 -0.030247042 0.046097267 0.000003205 0.032138185 0.007576598 0.000007971 -0.026323830 -0.032660782 -0.000022901 -0.004040224 0.016669460 0.000008928 0.008965261 -0.029284404 0.000049040 0.031247901 0.002649670 -0.000066775 0.022401445 -0.026895537 -0.000005967 0.001658918 0.004951552 0.000093066 -0.034010079 0.016272420 -0.000115048 -0.013496233 -0.011159571 -0.000025643 -0.007999456 -0.002630792 0.000078707 0.002507652 0.010345674 -0.000002024 -0.003879398 0.004031764 0.004859479 -0.003879021 0.004025035 -0.004898031 0.000347099 -0.003543491 0.000000868 0.046097267 0.015837877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.749017068431 -673.749233291214 -0.000216222783 -673.749194825327 0.000038465886 -673.749234535938 -0.000039710611 -673.749241253420 -0.000006717482 -673.749251210856 -0.000009957436 -673.749249650917 0.000001559939 -673.749251316195 -0.000001665278 -673.749251393671 -0.000000077476 -673.749251395616 -0.000000001945 -673.749251428280 -0.000000032665 -673.749251433181 -0.000000004900 -673.749251433280 -0.000000000099 -673.749251433288 -0.000000000009 -673.749251433290 -0.000000000002 -673.749251433 15 6.711386581472e+02 -2.974666182312e+03 9.317768120971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 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 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 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 -18.832712 -18.827321 -18.814682 -18.813752 -14.249636 -14.231417 -14.123394 -14.056330 -10.052425 -10.038217 -10.036467 -9.949302 -1.143305 -1.128015 -1.019422 -0.984923 -0.971481 -0.881146 -0.806609 -0.737386 -0.723369 -0.652338 -0.615198 -0.562155 -0.539012 -0.513208 -0.506601 -0.496135 -0.486947 -0.463174 -0.456659 -0.449440 -0.428628 -0.403941 -0.399295 -0.323381 -0.301394 -0.294935 -0.281163 -0.281150 -0.277196 -0.271417 -0.264248 -0.242854 -0.175816 -0.136389 -0.069675 -0.017152 -0.002308 0.035202 0.051580 0.059356 0.088823 0.095814 0.109936 0.115846 0.131637 0.142105 0.142702 0.169614 0.203199 0.208365 0.209616 0.233393 0.238812 0.244115 0.268254 0.307284 0.318430 0.325332 0.328023 0.342494 0.350874 0.382567 0.413723 0.464051 0.469627 0.477531 0.486409 0.501695 0.522556 0.522605 0.523518 0.536099 0.582550 0.592617 0.601622 0.634864 0.643875 0.660689 0.700691 0.710045 0.712134 0.735298 0.771741 0.774220 0.782294 0.815459 0.851019 0.880853 0.906325 0.927999 0.984432 1.003159 1.019275 1.040871 1.069416 1.218439 1.260278 1.293870 1.314492 1.437141 1.557167 1.575872 1.714575 1.738174 22.305854 22.373002 22.578366 22.583371 31.287359 31.314500 31.385352 31.488864 41.427471 41.439946 41.519225 41.540838 29.116166 29.117076 29.116542 29.116486 22.047203 22.046827 22.043380 22.045804 15.955207 15.956798 15.954351 15.955398 2.475542 2.498787 1.858004 2.760072 2.816892 2.162026 1.932501 2.156582 1.746477 1.902273 1.874576 2.151497 2.088071 1.515623 2.188091 2.488602 1.747115 2.555362 1.326867 2.445340 1.731383 1.211675 1.143532 1.720566 2.203723 2.468907 2.066121 2.336908 2.024260 2.290010 2.511940 2.698767 2.558636 2.724711 2.073343 2.332003 2.349346 2.778749 3.040436 1.424135 2.161453 2.440472 2.077826 1.185942 2.532715 2.389249 1.141684 2.240164 2.059345 1.176464 2.061177 1.269844 2.271245 2.092497 2.229411 2.328134 1.478189 2.799298 1.455558 2.026605 1.680581 3.307953 3.322598 3.506786 2.514124 2.102111 2.174153 2.055764 2.370926 2.306792 2.452747 2.198866 2.353493 2.119786 2.132904 2.334612 2.459488 2.601899 2.553249 2.392717 2.485682 2.653314 2.605977 2.308208 2.533282 2.432792 2.708678 2.612550 2.586576 2.592208 2.820997 2.628436 2.527324 2.846732 2.715933 2.776158 3.627327 3.874503 3.859835 4.200413 4.894666 4.907018 5.355319 5.343997 57.403972 57.409882 57.386662 57.394737 80.067196 80.068305 80.073997 80.070425 105.850542 105.851137 105.838331 105.839026 6.711386581472D+02 PT442.900S Wed May 3 05:30:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C H H H H -0.124353 -0.211096 -0.152408 -0.166646 -0.365840 0.031251 0.033778 0.055981 0.259362 0.197877 0.047630 -0.755431 0.363331 0.249377 0.249534 0.287653 0.00000 -14.23142 -14.12339 -14.05633 -10.05243 -10.03822 -10.03647 -9.94930 -1.14331 -1.12802 -1.01942 -0.98492 -0.97148 -0.88115 -0.80661 -0.73739 -0.72337 -0.65234 -0.61520 -0.56216 -0.53901 -0.51321 -0.50660 -0.49613 -0.48695 -0.46317 -0.45666 -0.44944 -0.42863 -0.40394 -0.39929 -0.32338 -0.30139 -0.29493 -0.28116 -0.28115 -0.27720 -0.27142 -0.26425 -0.24285 -0.17582 -0.13639 -0.06967 -0.01715 -0.00231 0.03520 0.05158 0.05936 0.08882 0.09581 0.10994 0.11585 0.13164 0.14210 0.14270 0.16961 0.20320 0.20836 0.20962 0.23339 0.23881 0.24411 0.26825 0.30728 0.31843 0.32533 0.32802 0.34249 0.35087 0.38257 0.41372 0.46405 0.46963 0.47753 0.48641 0.50170 0.52256 0.52261 0.52352 0.53610 0.58255 0.59262 0.60162 0.63486 0.64387 0.66069 0.70069 0.71005 0.71213 0.73530 0.77174 0.77422 0.78229 0.81546 0.85102 0.88085 0.90633 0.92800 0.98443 1.00316 1.01927 1.04087 1.06942 1.21844 1.26028 1.29387 1.31449 1.43714 1.55717 1.57587 1.71458 1.73817 22.30585 22.37300 22.57837 22.58337 31.28736 31.31450 31.38535 31.48886 41.42747 41.43995 41.51923 41.54084 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 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0.50312 0.24772 0.50234 0.21359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C H H H H -0.127654 -0.234103 -0.167038 -0.159742 -0.412030 -0.018216 0.040875 0.056884 0.281126 0.239192 0.090850 -0.740217 0.367804 0.249046 0.249158 0.284064 0.00000 -2.73786971e+00 1.44886745e+00 8.48311132e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9590 3.6827 0.0022 7.8733 -65.1758 -83.1501 -64.9141 -7.6927 0.0016 -0.0027 5.9042 -12.0701 6.1659 -7.6927 0.0016 -0.0027 -52.2510 12.5471 -0.0227 -15.0721 11.1064 -0.0045 8.6924 -0.9008 0.0206 -0.0057 -1228.1041 -1279.7765 -63.2961 -6.8078 0.0353 -27.6981 -0.0800 0.0592 -0.0570 -422.0941 -221.0223 -185.9143 -0.0315 0.0108 0.2855 0 -673.7492514 4.844E-9 3.714E-4 4.3896317,-8.9738117,4.58418,-5.7193473,0.0011939,-0.0020009 C01 [X(C4H4N4O4)] -2.7378697 1.4488674 0.0008483 @ -0.000632310 0.000331885 0.000017749 0.000139103 0.000484245 0.000017979 -0.000215110 0.000180748 0.000066077 -0.000107544 0.000311518 0.000068547 -0.001040058 -0.000440265 -0.000004506 0.000174238 -0.000388395 0.000019370 0.000444713 -0.000583134 -0.000046015 -0.000112052 -0.000437803 -0.000184999 0.001099804 0.000631929 0.000026769 0.000408553 0.000908414 0.000003234 -0.000010842 -0.000848727 0.000023791 0.000093839 -0.000266544 -0.000008050 -0.000079483 -0.000001966 -0.000003022 -0.000051596 0.000018247 0.000021471 -0.000051914 0.000019011 -0.000018431 -0.000059341 0.000080835 0.000000036 168.06719999999996 AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000029485 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H4N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06719999999996 0 1 AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5183.inp" -scrdir="/scratch/" chk=000029485-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 000029485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001031 0.000367 0.005082 0.001867 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.920621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.0014634609 128 304 128 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06719999999996 AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.291477 0.000000 2.782734 4.597737 0.000000 4.723477 5.928101 2.286414 0.000000 3.596186 2.602758 4.290709 4.529279 0.000000 4.480771 4.512976 3.612139 2.737621 2.247622 0.000000 1.277573 1.309473 3.288325 4.728808 2.415328 3.747962 0.000000 3.442710 4.718003 1.289364 1.284672 3.674076 2.464035 3.480731 0.000000 2.382556 2.323560 2.984755 3.714509 1.392378 2.296778 1.456371 2.621724 0.000000 4.640069 3.978666 4.553374 4.068222 1.385844 1.358558 3.605153 3.588464 2.257762 0.000000 3.197916 3.726619 2.364018 2.356828 2.220675 1.381195 2.694322 1.473928 1.415267 2.193166 0.000000 6.061608 5.068704 6.009176 5.233558 2.547462 2.537196 4.945616 4.965982 3.697171 1.493109 3.646283 0.000000 3.874391 2.245476 5.100175 5.536166 1.025118 3.247200 2.599383 4.620617 2.115420 2.189785 3.200828 2.922108 0.000000 6.409696 5.207755 6.582093 5.924561 2.899503 3.262576 5.247678 5.600207 4.130804 2.160740 4.254829 1.104973 3.037756 0.000000 6.410479 5.209475 6.581185 5.922447 2.900792 3.261356 5.248786 5.599097 4.131354 2.160699 4.254262 1.104991 3.040081 1.786917 0.000000 6.739050 6.007528 6.246396 5.066768 3.416767 2.634302 5.721895 5.075525 4.359358 2.117166 3.957136 1.099832 3.948315 1.789265 1.789195 0.000000 C4H4N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06719999999996 AuxInfo=1/0/N:12,10,9,11,5,6,7,8,1,2,3,4/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,6.2,9.1,10.1,11.1,12.1/rA:16O1O1O1O1NN2NNC3C3C3CHHHH/rB:;;;;;s1s2;s3s4;s5s7;s5s6;s6s8s9;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 1.0472893 0.9761788 0.5068730 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= 3240 NPrTT= 17284 LenC2= 3010 LenP2D= 10786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.17D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -673.248879723339 -673.287951959260 -0.039072235920 -671.244051798525 2.043900160734 -673.039920247962 -1.795868449437 -672.932067783869 0.107852464093 -673.691779362430 -0.759711578561 -670.547558436157 3.144220926273 -673.367770924426 -2.820212488269 -673.702856322009 -0.335085397583 -673.743354422512 -0.040498100504 -673.748044907540 -0.004690485028 -673.749220834953 -0.001175927413 -673.749254935860 -0.000034100907 -673.749260733245 -0.000005797385 -673.749253955918 0.000006777327 -673.749249197913 0.000004758005 -673.749254083660 -0.000004885747 -673.749254224619 -0.000000140959 -673.749254214651 0.000000009968 -673.749254271483 -0.000000056832 -673.749254273835 -0.000000002352 -673.749254273916 -0.000000000081 -673.749254273921 -0.000000000005 -673.749254274 23 6.711386330700e+02 -2.974666089581e+03 9.317767387766e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 4.76D+02 9.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 9.58D+02 7.46D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 1.71D+00 2.43D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 1.84D-03 5.72D-03. 44 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 4.14D-07 7.61D-05. 17 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 7.18D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 3.39D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.622 -5.157 116.252 0.001 -0.007 38.709 305.123 -29.498 321.995 0.024 -0.018 57.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT442.100S Wed May 3 05:32:44 2017 -18.83274 -18.82733 -18.81467 -18.81372 -14.24965 -14.23141 -14.12338 -14.05634 -10.05243 -10.03822 -10.03648 -9.94931 -1.14331 -1.12801 -1.01942 -0.98493 -0.97147 -0.88115 -0.80661 -0.73739 -0.72337 -0.65234 -0.61520 -0.56215 -0.53902 -0.51321 -0.50661 -0.49613 -0.48694 -0.46318 -0.45666 -0.44943 -0.42863 -0.40394 -0.39930 -0.32338 -0.30140 -0.29494 -0.28116 -0.28116 -0.27719 -0.27142 -0.26425 -0.24284 -0.17582 -0.13639 -0.06968 -0.01715 -0.00232 0.03520 0.05158 0.05934 0.08882 0.09582 0.10992 0.11585 0.13165 0.14211 0.14270 0.16961 0.20320 0.20833 0.20963 0.23338 0.23882 0.24412 0.26824 0.30731 0.31843 0.32532 0.32803 0.34240 0.35085 0.38256 0.41369 0.46405 0.46961 0.47752 0.48636 0.50170 0.52255 0.52261 0.52350 0.53612 0.58251 0.59263 0.60160 0.63487 0.64388 0.66070 0.70067 0.71005 0.71216 0.73531 0.77173 0.77422 0.78231 0.81547 0.85104 0.88088 0.90632 0.92797 0.98446 1.00312 1.01927 1.04086 1.06943 1.21843 1.26026 1.29386 1.31450 1.43712 1.55718 1.57588 1.71456 1.73817 22.30585 22.37300 22.57836 22.58337 31.28734 31.31450 31.38536 31.48886 41.42745 41.43996 41.51921 41.54085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C H H H H -0.127556 -0.234083 -0.167037 -0.159754 -0.411990 -0.018125 0.040814 0.056960 0.281060 0.239127 0.090721 -0.740202 0.367800 0.249045 0.249157 0.284063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N N N C C C C -0.127556 -0.234083 -0.167037 -0.159754 -0.044190 -0.018125 0.040814 0.056960 0.281060 0.239127 0.090721 0.042062 0.00000 2.92806653e+00 1.01119288e+00 -8.47885576e-04 1.23622398e+02 -5.15665327e+00 1.16251572e+02 1.21191865e-03 -7.15795436e-03 3.87087489e+01 -63.4032 -6.5372 -0.0004 -0.0002 0.0007 3.9377 5.7370 49.6778 61.3178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.4029 49.6426 61.3170 143.4290 176.4591 180.0042 191.1667 298.5939 319.3290 380.3269 414.7082 453.6408 583.7575 611.6057 652.5903 688.3731 697.0084 726.9235 729.4825 783.5665 799.1374 974.9241 991.8391 1049.5172 1061.4247 1152.4196 1191.3534 1214.9453 1265.7917 1332.9006 1344.0423 1383.8513 1395.3404 1406.8862 1464.0414 1466.6503 1474.3036 1527.8907 2996.9766 3076.5762 3133.1631 3517.6403 15.7034 11.3632 1.0461 4.4646 10.7007 7.9846 5.4420 6.2497 5.4676 11.8978 5.5123 9.1123 9.3924 6.8253 6.4276 6.1821 8.7837 9.7218 14.6407 9.9713 1.1928 2.0336 3.2974 1.5050 6.7678 4.7646 4.1450 3.4307 11.0018 5.8151 6.1680 7.3650 9.9016 1.3211 1.3018 1.0429 4.5974 5.0308 1.0390 1.0982 1.0976 1.0817 0.0372 0.0165 0.0023 0.0541 0.1963 0.1524 0.1172 0.3283 0.3285 1.0140 0.5586 1.1049 1.8858 1.5042 1.6128 1.7260 2.5142 3.0267 4.5903 3.6071 0.4488 1.1388 1.9112 0.9767 4.4924 3.7282 3.4662 2.9837 10.3858 6.0870 6.5648 8.3100 11.3583 1.5406 1.6440 1.3217 5.8876 6.9195 5.4985 6.1244 6.3483 7.8860 0.0059 0.6366 0.1147 0.7873 0.2294 6.1630 2.5226 2.3151 5.1521 1.5775 5.6152 1.0300 3.7827 6.9286 4.3882 5.3183 5.7886 3.7537 47.9803 24.4714 96.5925 3.4947 0.2832 6.8956 27.0776 43.5833 285.9077 137.6239 12.4481 17.2785 120.9007 18.2730 183.5691 18.5305 26.4957 21.0522 46.4264 130.8845 6.3186 7.8201 1.0534 106.3492 8 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 -0.41 0.00 0.00 0.11 0.00 0.00 0.72 0.00 0.00 -0.51 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.01 -0.02 0.06 -0.01 0.02 0.06 0.00 0.00 0.09 0.00 0.00 0.49 0.00 0.00 -0.54 0.00 0.00 0.11 0.00 0.00 -0.34 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 -0.09 0.06 0.22 0.30 -0.06 -0.22 0.30 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 0.50 0.31 -0.05 -0.50 0.31 0.00 0.00 -0.54 0.00 0.00 0.12 0.00 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