Gaussian 09 GINC-KIMIK2022 CBGUSER 000216572 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 92.0556 0 1 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19958.inp" -scrdir="/scratch/" chk=000216572.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216572 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 4 4 4 5 5 5 6 6 7 3 3 4 7 5 8 9 6 10 11 7 12 13 1.2012 1.3316 1.5095 1.4471 1.5472 1.1076 1.1076 1.511 1.1053 1.1053 1.3447 1.0758 1.0821 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 3 3 4 1 2 2 2 5 5 8 4 4 4 6 6 10 5 5 7 2 2 6 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 7 7 2 5 8 9 8 9 9 6 10 11 10 11 11 7 12 12 6 13 13 128.5564 122.2781 109.1655 118.319 104.0727 109.7962 109.7915 112.7732 112.7681 107.5968 104.5892 111.6637 111.6642 111.1509 111.1544 106.7137 111.6594 120.7767 127.5639 110.5132 118.886 130.6008 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 4 7 3 3 3 7 7 7 3 3 4 4 2 2 2 8 8 8 9 9 9 4 4 10 10 11 11 5 5 12 12 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 1 1 5 8 9 5 8 9 6 13 6 13 6 10 11 6 10 11 6 10 11 7 12 7 12 7 12 2 13 2 13 0.0173 179.9877 179.9538 58.9994 -59.1001 -0.0196 -120.974 120.9265 -179.9619 0.04 0.0136 -179.9845 0.0182 -120.2846 120.3255 118.9593 -1.3435 -120.7333 -118.9147 120.7825 1.3926 -0.0114 179.986 120.6331 -59.3695 -120.6584 59.339 -0.001 179.9968 -179.9981 -0.0004 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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.49D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00758 0.01310 0.01347 0.02136 0.02200 0.04022 0.04176 0.05369 0.05856 0.08155 0.08224 0.08844 0.10699 0.14110 0.15292 0.21554 0.22146 0.22994 0.27475 0.29445 0.30140 0.32854 0.32884 0.33101 0.33111 0.35470 0.35950 0.37346 0.44112 0.52970 0.55600 0.71291 RFO step: Lambda=-3.93692833D-06. 1 2 0.00081676 0.00000067 0.00000079 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.44626 2.60451 2.82963 2.67227 2.95439 2.08537 2.08537 2.88684 2.08961 2.08961 2.57358 2.06006 2.05824 2.20325 2.13801 1.94192 1.96820 1.80202 1.90688 1.90684 1.98568 1.98566 1.87433 1.81972 1.94586 1.94586 1.94442 1.94443 1.86536 1.93007 2.16714 2.18597 1.93104 2.07470 2.27744 -0.00004 3.14155 3.14158 1.02290 -1.02295 -0.00001 -2.11870 2.11864 3.14152 0.00000 -0.00007 -3.14159 0.00008 -2.09988 2.10005 2.06460 -0.03536 -2.11861 -2.06439 2.11883 0.03558 -0.00013 3.14152 2.10080 -1.04074 -2.10105 1.04059 0.00012 -3.14155 -3.14152 -0.00001 0.00033 -0.00075 -0.00043 0.00017 0.00019 -0.00007 -0.00007 0.00007 0.00002 0.00002 -0.00027 0.00024 0.00007 -0.00016 0.00006 0.00010 0.00112 -0.00007 -0.00012 -0.00011 0.00016 0.00016 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00010 -0.00011 -0.00010 0.00010 0.00010 0.00011 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00052 0.00037 -0.00025 0.00008 -0.00009 -0.00009 0.00042 0.00002 0.00002 0.00003 0.00026 0.00013 0.00019 -0.00046 0.00026 0.00167 -0.00033 -0.00051 -0.00051 0.00043 0.00044 0.00035 0.00020 -0.00018 -0.00017 0.00006 0.00007 0.00002 -0.00020 0.00044 -0.00025 0.00006 -0.00068 0.00061 0.00000 0.00005 0.00000 -0.00008 0.00008 -0.00005 -0.00013 0.00003 0.00003 -0.00002 0.00007 0.00002 0.00001 -0.00008 0.00012 -0.00059 -0.00069 -0.00048 0.00061 0.00051 0.00072 0.00003 0.00001 -0.00003 -0.00005 0.00008 0.00006 -0.00007 -0.00001 -0.00004 0.00002 0.00064 -0.00193 -0.00156 0.00077 0.00053 -0.00004 -0.00004 -0.00046 0.00003 0.00004 -0.00050 0.00020 -0.00003 -0.00068 0.00068 0.00000 0.00060 0.00014 -0.00095 -0.00093 0.00092 0.00092 -0.00025 -0.00010 0.00037 0.00038 -0.00014 -0.00014 -0.00035 0.00000 -0.00054 0.00054 -0.00004 0.00113 -0.00109 0.00005 0.00002 -0.00002 -0.00071 0.00068 0.00001 -0.00068 0.00070 0.00005 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00062 -0.00059 -0.00066 0.00054 0.00057 0.00051 0.00005 0.00002 0.00036 0.00034 -0.00027 -0.00029 -0.00005 -0.00002 -0.00002 0.00000 0.00022 -0.00141 -0.00118 0.00053 0.00061 -0.00013 -0.00013 -0.00004 0.00005 0.00006 -0.00047 0.00045 0.00010 -0.00048 0.00022 0.00026 0.00227 -0.00019 -0.00146 -0.00144 0.00136 0.00136 0.00009 0.00010 0.00020 0.00021 -0.00008 -0.00007 -0.00033 -0.00019 -0.00010 0.00030 0.00002 0.00045 -0.00048 0.00004 0.00007 -0.00002 -0.00079 0.00076 -0.00005 -0.00081 0.00073 0.00008 0.00000 0.00010 0.00002 -0.00002 -0.00008 0.00006 -0.00122 -0.00128 -0.00114 0.00115 0.00108 0.00123 0.00008 0.00003 0.00033 0.00029 -0.00019 -0.00024 -0.00011 -0.00002 -0.00007 0.00002 2.44648 2.60310 2.82845 2.67280 2.95500 2.08524 2.08524 2.88681 2.08966 2.08966 2.57311 2.06052 2.05834 2.20277 2.13823 1.94218 1.97047 1.80183 1.90542 1.90540 1.98704 1.98703 1.87442 1.81982 1.94606 1.94606 1.94434 1.94436 1.86503 1.92988 2.16704 2.18626 1.93107 2.07515 2.27696 0.00000 -3.14156 3.14156 1.02211 -1.02219 -0.00006 -2.11951 2.11938 -3.14159 0.00001 0.00003 -3.14156 0.00006 -2.09997 2.10011 2.06339 -0.03664 -2.11975 -2.06325 2.11991 0.03681 -0.00005 3.14155 2.10113 -1.04046 -2.10124 1.04036 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001124 0.000197 0.002937 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.300469e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 4 4 4 5 5 5 6 6 7 3 3 4 7 5 8 9 6 10 11 7 12 13 1.2945 1.3782 1.4974 1.4141 1.5634 1.1035 1.1035 1.5277 1.1058 1.1058 1.3619 1.0901 1.0892 -DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 4 1 2 2 2 5 5 8 4 4 4 6 6 10 5 5 7 2 2 6 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 7 7 2 5 8 9 8 9 9 6 10 11 10 11 11 7 12 12 6 13 13 126.2372 122.4989 111.264 112.7695 103.2481 109.2562 109.254 113.7709 113.7701 107.391 104.2622 111.4896 111.4893 111.4072 111.4078 106.8772 110.585 124.1682 125.2468 110.6407 118.8716 130.4877 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D30 4 7 3 3 3 7 7 7 3 3 4 4 2 2 2 8 8 8 9 9 9 4 4 10 10 11 11 5 5 12 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 1 1 5 8 9 5 8 9 6 13 6 13 6 10 11 6 10 11 6 10 11 7 12 7 12 7 12 2 13 2 -0.0025 -180.0023 179.9996 58.6077 -58.6106 -0.0006 -121.3925 121.3892 -180.0042 0.0001 -0.0041 -179.9997 0.0044 -120.3144 120.324 118.293 -2.0258 -121.3874 -118.2811 121.4 2.0384 -0.0072 179.9958 120.367 -59.63 -120.3815 59.6215 0.0071 -179.9978 -179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 92.0556 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.175660 0.000000 1.201208 1.331565 0.000000 2.844891 1.509483 2.560699 0.000000 4.281798 2.410015 3.719775 1.547212 0.000000 4.466834 2.294843 3.550128 2.419634 1.510975 0.000000 3.514834 1.447125 2.434199 2.409769 2.364573 1.344729 0.000000 2.901421 2.153557 2.901944 1.107608 2.224266 3.190705 3.160531 0.000000 2.902320 2.153501 2.902435 1.107613 2.224207 3.190344 3.160168 1.787559 0.000000 4.921517 3.179475 4.438110 2.208672 1.105318 2.170255 3.118812 2.384115 2.975756 0.000000 4.922196 3.179769 4.438737 2.208677 1.105316 2.170297 3.119003 2.975548 2.384044 1.773742 0.000000 5.516929 3.341324 4.546930 3.445667 2.259199 1.075818 2.174766 4.169115 4.168671 2.645583 2.645471 0.000000 3.880467 2.185876 2.686876 3.422107 3.427704 2.207540 1.082110 4.109674 4.109229 4.131637 4.131809 2.704997 0.000000 6.8757352 2.0468113 1.6093794 -9.92712 -9.92144 -1.09561 -0.90719 -0.76908 -0.69126 -0.63917 -0.54929 -0.52058 -0.45981 -0.45800 -0.41752 -0.41453 -0.40861 -0.36291 -0.34632 -0.34603 -0.32530 -0.30297 -0.20418 -0.16655 -0.07238 -0.01984 0.06812 0.08529 0.09324 0.10497 0.12743 0.12930 0.13585 0.18035 0.20267 0.22085 0.23657 0.24097 0.24155 0.25644 0.26858 0.31291 0.34273 0.35024 0.37162 0.37310 0.37901 0.40997 0.42097 0.45646 0.46747 0.49967 0.54055 0.57974 0.63249 0.64391 0.65377 0.71253 0.79232 0.85364 0.87036 0.89013 0.90953 0.95695 0.98533 1.01322 1.13387 1.14683 1.15051 1.20754 1.39419 1.42688 1.62936 22.34033 22.50672 22.59534 22.67597 31.28772 31.46883 41.51291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77200 -14.10224 -14.07152 -9.95486 -9.95217 -9.92712 -9.92144 -1.09561 -0.90719 -0.76908 -0.69126 -0.63917 -0.54929 -0.52058 -0.45981 -0.45800 -0.41752 -0.41453 -0.40861 -0.36291 -0.34632 -0.34603 -0.32530 -0.30297 -0.20418 -0.16655 -0.07238 -0.01984 0.06812 0.08529 0.09324 0.10497 0.12743 0.12930 0.13585 0.18035 0.20267 0.22085 0.23657 0.24097 0.24155 0.25644 0.26858 0.31291 0.34273 0.35024 0.37162 0.37310 0.37901 0.40997 0.42097 0.45646 0.46747 0.49967 0.54055 0.57974 0.63249 0.64391 0.65377 0.71253 0.79232 0.85364 0.87036 0.89013 0.90953 0.95695 0.98533 1.01322 1.13387 1.14683 1.15051 1.20754 1.39419 1.42688 1.62936 22.34033 22.50672 22.59534 22.67597 31.28772 31.46883 41.51291 0.58051 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00525 0.00230 -0.00005 0.00016 -0.00122 0.00183 0.00020 0.00053 0.00051 0.00349 -0.00583 0.01235 -0.00242 -0.01256 -0.01989 -0.01697 0.05717 0.00008 -0.12915 0.00203 -0.00004 0.00273 0.11698 -0.00214 -0.05785 0.00002 0.00000 -0.02577 -0.00008 -0.00010 -0.01615 -0.09652 0.05441 0.05877 -0.69954 -0.00182 -1.01153 -0.01280 -0.30370 -0.82208 -0.00077 -0.46922 0.00140 0.71140 1.01863 0.00003 2.18150 0.00080 -0.00281 0.42083 1.98949 -1.13452 0.51045 1.32158 1.51786 0.00310 -0.37258 -0.07915 0.00322 -1.86098 1.26857 0.00001 -0.71990 0.05216 -1.58785 -0.38499 -0.32403 0.71966 -0.37293 0.00003 -0.43560 3.41246 -0.02237 1.57376 2.13766 2.00290 0.09740 -0.09031 0.01369 0.00344 0.03212 0.00899 0.07090 0.01305 -0.00004 -0.00006 -0.00030 -0.00040 -0.00027 -0.00003 -0.00056 0.00390 0.02671 0.02336 -0.08038 -0.02573 0.01476 0.18359 0.07635 0.00017 -0.01607 -0.15815 0.00019 0.15942 -0.05483 0.00103 0.03193 0.00003 0.00002 0.00406 -0.00001 -0.00003 0.07817 -0.05393 0.02100 -0.05264 -0.01773 -0.00006 -0.10393 -0.00998 -0.02752 -0.01833 0.00022 0.09329 -0.00013 -0.04962 -0.11544 0.00003 0.13920 0.00030 0.00197 -0.11225 -0.10881 -0.12483 -0.01095 -0.00554 -0.02631 0.00012 -0.16057 -0.01134 -0.00027 0.10170 -0.00239 0.00004 -0.13613 0.20025 -0.02590 -0.02742 0.29503 -0.22120 0.21438 0.00016 0.99585 -0.41568 0.00293 0.41032 0.77337 0.53777 0.05818 0.03940 -0.00290 -0.00750 0.00993 0.01285 0.01381 0.00183 -0.00024 0.00106 0.00141 0.00212 0.00216 0.00025 0.00214 -0.00261 -0.02693 0.00505 -0.00456 -0.00909 0.00959 0.04664 0.04346 0.00008 -0.04342 -0.09674 0.00010 0.11686 -0.03687 0.00070 0.02176 0.00004 0.00002 -0.00144 -0.00007 -0.00011 0.18317 -0.40316 0.08005 -0.43338 -0.46680 -0.00165 -0.70891 0.38307 0.03957 -0.42791 0.00172 0.80613 -0.00096 -0.62012 -0.86866 0.00036 0.02281 0.00234 0.03008 -1.85811 -2.51705 -2.04171 -0.44228 0.29375 -0.80634 0.00013 0.80840 0.75091 -0.00370 1.49167 -1.03177 0.00024 -0.17420 -1.47814 -0.94991 0.17334 -0.69825 1.38176 -0.05084 -0.00015 -2.33264 1.56749 -0.01048 -1.78222 -2.40779 -1.58662 0.20661 -0.15572 -0.02184 0.04994 -0.03995 -0.09264 -0.04667 0.03455 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13254 0.85905 0.97964 0.89865 1.16350 1.19100 1.01273 0.32664 0.31269 0.36340 1.15943 0.83077 0.85839 0.65269 0.94385 0.95227 1.13196 0.02651 0.14290 0.40620 1.16014 0.82992 0.94102 0.80183 0.84832 1.14540 0.81078 0.06019 0.16507 0.21847 1.17432 0.81431 0.73514 0.62248 0.86211 0.80305 0.96625 0.10370 0.07557 0.23959 1.17425 0.81428 0.72909 0.62798 0.86480 0.88163 0.93792 0.09918 0.09351 0.23212 1.17438 0.81426 0.75438 0.49068 0.95009 0.88063 0.78317 0.12741 0.02340 0.24829 1.17445 0.81428 0.77068 0.41825 0.85918 0.91608 0.80325 0.03096 0.10514 0.22282 0.50948 0.23293 0.50949 0.23294 0.51092 0.24956 0.51092 0.24956 0.51700 0.22641 0.51124 0.20052 -4.8097 -0.7689 -0.0004 4.8708 -48.0893 -37.4553 -40.7240 0.3909 -0.0019 -0.0008 -5.9998 4.6342 1.3655 0.3909 -0.0019 -0.0008 -31.1008 7.0381 -0.0055 -2.6763 2.6132 -0.0037 5.7677 -2.9048 -0.0043 -0.0012 -674.9928 -221.7004 -52.2709 -6.3872 -0.0070 -12.7312 -0.0033 0.0060 0.0026 -147.0044 -112.1805 -46.8133 0.0035 0.0045 1.8972 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.226284 0.000000 1.294506 1.378248 0.000000 2.764433 1.497375 2.565461 0.000000 4.245734 2.399854 3.750466 1.563396 0.000000 4.495844 2.283014 3.588864 2.440224 1.527651 0.000000 3.557926 1.414106 2.448180 2.403680 2.377269 1.361879 0.000000 2.765249 2.133028 2.876762 1.103530 2.247848 3.211783 3.144667 0.000000 2.765289 2.133001 2.876745 1.103532 2.247840 3.211692 3.144625 1.778631 0.000000 4.869050 3.168681 4.464778 2.221159 1.105775 2.188510 3.133821 2.413633 2.997542 0.000000 4.869103 3.168745 4.464842 2.221154 1.105772 2.188516 3.133917 2.997479 2.413617 1.776357 0.000000 5.556181 3.331310 4.578958 3.495523 2.322224 1.090139 2.180982 4.224555 4.224439 2.721002 2.720967 0.000000 3.956423 2.161799 2.688629 3.418254 3.448611 2.228726 1.089176 4.091212 4.091166 4.156308 4.156416 2.698893 0.000000 6.6810562 2.0487580 1.5995489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.53D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -340.068409818397 -339.931515654492 0.136894163905 -340.121201945877 -0.189686291385 -340.194230278250 -0.073028332373 -340.197763234693 -0.003532956443 -340.217725135564 -0.019961900871 -340.218237001027 -0.000511865463 -340.218258467364 -0.000021466337 -340.218261214549 -0.000002747185 -340.218210517126 0.000050697423 -340.218210237601 0.000000279525 -340.218210621485 -0.000000383884 -340.218210663593 -0.000000042108 -340.218210671117 -0.000000007523 -340.218210671329 -0.000000000212 -340.218210671348 -0.000000000019 -340.218210671357 -0.000000000009 -340.218210671 17 3.391184133540e+02 -1.376333523180e+03 4.061252789652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89228168e+00 -3.02527996e-01 -1.76749647e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 1 1 1 1 1 1 0.078223753 -0.092960231 0.000009227 -0.050422131 -0.006882325 0.000001350 -0.044515800 0.109221717 -0.000005418 0.008742587 -0.007913591 -0.000011959 -0.003171299 -0.005573140 0.000007418 -0.007063022 -0.006433191 -0.000006786 0.021633133 -0.005698793 -0.000002359 0.000996709 0.001970070 -0.002214693 0.000997143 0.001963174 0.002217140 -0.000290158 -0.000551293 0.000258600 -0.000287687 -0.000548954 -0.000256908 -0.007352421 0.009033113 0.000001196 0.002509195 0.004373444 0.000003192 0.109221717 0.028740573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -340.231733197426 -340.231785252105 -0.000052054678 -340.231754183636 0.000031068469 -340.231786294098 -0.000032110462 -340.231788240270 -0.000001946173 -340.231788354102 -0.000000113832 -340.231788367573 -0.000000013471 -340.231788368495 -0.000000000922 -340.231788368605 -0.000000000110 -340.231788368611 -0.000000000006 -340.231788368608 0.000000000004 -340.231788369 11 3.387344813444e+02 -1.370738066158e+03 4.036237564438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769350 -14.104782 -14.078548 -9.958661 -9.955706 -9.931795 -9.927787 -1.034086 -0.899515 -0.758190 -0.694769 -0.640162 -0.555451 -0.522031 -0.462089 -0.455762 -0.414296 -0.407034 -0.390528 -0.363794 -0.349460 -0.344132 -0.311851 -0.301097 -0.202873 -0.182240 -0.093730 -0.025684 0.065358 0.082040 0.089575 0.106527 0.116064 0.127370 0.129940 0.162881 0.190953 0.208440 0.220142 0.234403 0.239234 0.252127 0.262820 0.309940 0.336118 0.348427 0.350704 0.374566 0.376584 0.398834 0.412544 0.446155 0.464034 0.501959 0.530886 0.560158 0.624667 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3.387344813444D+02 PT198S 2017-11-22T06:26:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.239837 -0.104966 0.018874 -0.396529 -0.454761 -0.246698 -0.115115 0.257595 0.257575 0.239521 0.239514 0.256587 0.288241 0.00000 -9.93179 -9.92779 -1.03409 -0.89952 -0.75819 -0.69477 -0.64016 -0.55545 -0.52203 -0.46209 -0.45576 -0.41430 -0.40703 -0.39053 -0.36379 -0.34946 -0.34413 -0.31185 -0.30110 -0.20287 -0.18224 -0.09373 -0.02568 0.06536 0.08204 0.08957 0.10653 0.11606 0.12737 0.12994 0.16288 0.19095 0.20844 0.22014 0.23440 0.23923 0.25213 0.26282 0.30994 0.33612 0.34843 0.35070 0.37457 0.37658 0.39883 0.41254 0.44615 0.46403 0.50196 0.53089 0.56016 0.62467 0.63486 0.66920 0.70485 0.78662 0.84787 0.87831 0.88836 0.91113 0.95027 0.99255 1.01688 1.12665 1.13656 1.14804 1.19829 1.38487 1.41472 1.57410 22.33742 22.50638 22.58678 22.66043 31.29483 31.43931 41.47595 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 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-0.04570 -0.08446 -0.05859 0.03228 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13273 0.85895 0.98703 0.93398 1.18298 1.10452 1.00835 0.38073 0.30227 0.39089 1.15944 0.83078 0.85884 0.66279 0.94472 0.96221 1.11226 0.03634 0.12912 0.40249 1.16047 0.82966 0.95771 0.86490 0.81404 1.07989 0.79702 0.06207 0.15871 0.24215 1.17433 0.81430 0.73741 0.62210 0.86357 0.79442 0.97241 0.09927 0.06543 0.24357 1.17427 0.81429 0.72819 0.63917 0.85843 0.87555 0.93875 0.10196 0.09830 0.22626 1.17442 0.81428 0.75384 0.50769 0.93881 0.87270 0.77820 0.12773 0.02520 0.25378 1.17444 0.81431 0.77113 0.41512 0.86480 0.91931 0.80048 0.02638 0.10184 0.22204 0.50967 0.22480 0.50967 0.22480 0.51023 0.24927 0.51023 0.24927 0.51044 0.23998 0.50839 0.20678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C H H H H H H -0.282434 -0.098977 0.033387 -0.386805 -0.455167 -0.246643 -0.109832 0.265534 0.265531 0.240502 0.240500 0.249576 0.284829 0.00000 -1.97428806e+00 -2.19049906e-01 3.24117397e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0181 -0.5568 0.0008 5.0489 -48.6838 -37.2162 -40.9743 0.7319 0.0015 -0.0001 -6.3923 5.0752 1.3171 0.7319 0.0015 -0.0001 -30.8403 8.2219 0.0030 -3.0017 3.8976 0.0084 5.7182 -2.6939 0.0021 -0.0007 -680.2141 -224.4273 -52.5554 -0.3425 0.0570 -7.7689 0.0024 0.0440 0.0000 -147.4804 -114.0768 -47.4858 0.0008 0.0168 3.6240 0 -340.2317884 3.153E-9 2.759E-4 -4.7525392,3.7733195,0.9792197,0.5441803,0.0011513,-0.0000765 C01 [X(C4H6N2O1)] -1.9742881 -0.2190499 0.0003241 @ 0.000562458 0.000026804 -0.000001939 0.000516782 0.000175462 0.000006750 -0.001151483 -0.000711362 0.000003132 -0.000000489 -0.000166402 -0.000002543 -0.000038332 0.000165786 -0.000003699 0.000363435 0.000134212 0.000006409 -0.000304570 -0.000129511 -0.000010087 0.000180007 0.000182739 -0.000049394 0.000179175 0.000180945 0.000050489 -0.000033292 -0.000021357 -0.000000242 -0.000033969 -0.000022693 -0.000000465 -0.000216817 0.000112220 0.000001740 -0.000022903 0.000073158 -0.000000151 92.0556 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000216572 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1056.inp" -scrdir="/scratch/" chk=000216572-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 000216572 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001152 0.000276 0.003747 0.001227 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.563899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 288.1480220999 82 192 82 26 26 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.226285 0.000000 1.294507 1.378249 0.000000 2.764433 1.497375 2.565461 0.000000 4.245734 2.399854 3.750466 1.563396 0.000000 4.495844 2.283013 3.588863 2.440224 1.527651 0.000000 3.557926 1.414106 2.448180 2.403680 2.377269 1.361879 0.000000 2.765249 2.133028 2.876763 1.103530 2.247847 3.211782 3.144667 0.000000 2.765289 2.133001 2.876745 1.103532 2.247840 3.211692 3.144624 1.778631 0.000000 4.869050 3.168681 4.464778 2.221159 1.105775 2.188510 3.133822 2.413632 2.997543 0.000000 4.869103 3.168745 4.464843 2.221154 1.105772 2.188516 3.133917 2.997478 2.413618 1.776357 0.000000 5.556181 3.331310 4.578958 3.495522 2.322223 1.090139 2.180982 4.224554 4.224439 2.721002 2.720967 0.000000 3.956424 2.161800 2.688629 3.418254 3.448610 2.228726 1.089176 4.091212 4.091166 4.156308 4.156416 2.698893 0.000000 C4H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:6,5,7,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:13O1NN2CCC3C3HHHHHH/rB:;s1s2;s2;s4;s5;s2s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 6.6810547 2.0487579 1.5995488 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.53D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -340.064630201012 -340.074342356403 -0.009712155391 -340.059629795189 0.014712561214 -339.798415358504 0.261214436685 -339.798370437043 0.000044921461 -339.704831656264 0.093538780779 -339.977270957114 -0.272439300849 -339.774819507098 0.202451450016 -340.224990809689 -0.450171302591 -340.225731837830 -0.000741028141 -340.231556597446 -0.005824759616 -340.231756939361 -0.000200341915 -340.231787086528 -0.000030147167 -340.231788195529 -0.000001109001 -340.231788225535 -0.000000030006 -340.231788228667 -0.000000003133 -340.231788229145 -0.000000000477 -340.231788229150 -0.000000000005 -340.231788229155 -0.000000000005 -340.231788229 19 3.387344817651e+02 -1.370738030574e+03 4.036237384799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6718839. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 4.75D+02 2.03D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 2.87D+02 5.20D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 1.70D+00 1.86D-01. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 8.40D-04 4.15D-03. 27 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 1.98D-07 6.42D-05. 5 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 2.39D-11 7.96D-07. 1 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 1.91D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 189 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.633 -1.207 57.134 -0.009 0.000 32.706 272.796 -10.369 100.251 -0.031 0.001 50.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT188.100S 2017-11-22T06:27:53.000+01:00 -18.76935 -14.10478 -14.07855 -9.95866 -9.95571 -9.93179 -9.92779 -1.03409 -0.89952 -0.75819 -0.69477 -0.64016 -0.55545 -0.52203 -0.46209 -0.45576 -0.41430 -0.40703 -0.39053 -0.36379 -0.34946 -0.34413 -0.31185 -0.30110 -0.20287 -0.18224 -0.09373 -0.02568 0.06536 0.08204 0.08957 0.10653 0.11606 0.12737 0.12994 0.16288 0.19095 0.20844 0.22014 0.23440 0.23924 0.25213 0.26282 0.30994 0.33612 0.34843 0.35070 0.37457 0.37658 0.39883 0.41254 0.44616 0.46403 0.50196 0.53089 0.56016 0.62467 0.63486 0.66920 0.70485 0.78662 0.84787 0.87831 0.88836 0.91113 0.95027 0.99255 1.01688 1.12665 1.13656 1.14804 1.19829 1.38487 1.41472 1.57410 22.33742 22.50638 22.58678 22.66043 31.29483 31.43931 41.47595 1-A. 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