Gaussian 09 GINC-KIMIK2025 CBGUSER 000266103 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.13779999999997 0 1 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11473.inp" -scrdir="/scratch/" chk=000266103.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 000266103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 4 4 4 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 5 7 8 3 5 7 5 6 10 9 11 12 9 15 16 13 17 14 18 19 20 21 14 22 23 1.4355 1.4222 1.4106 1.3464 1.3628 1.3616 1.4447 1.4181 1.4116 1.4551 1.4137 1.4711 1.3572 1.0914 1.0913 1.3868 1.0936 1.3873 1.0891 1.1008 1.1008 1.1076 1.4095 1.0898 1.0902 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 7 3 2 5 5 6 1 1 2 4 4 9 1 1 3 1 1 9 6 6 8 4 4 13 6 6 14 7 7 7 19 19 20 10 10 14 11 11 13 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 8 8 5 7 6 10 10 2 4 4 9 11 11 3 12 12 9 15 15 8 16 16 13 17 17 14 18 18 19 20 21 20 21 21 14 22 22 13 23 23 105.0841 122.0183 132.8976 109.0226 110.5449 118.0576 121.486 120.4564 107.8947 119.0738 133.0315 119.9867 118.7691 121.2442 107.4536 124.5817 127.9647 118.7616 116.6444 124.594 122.102 117.5211 120.3769 119.6688 119.061 121.2702 120.2658 119.4949 120.2393 112.0921 112.0899 110.3853 108.4503 106.7707 106.771 120.2581 120.1746 119.5673 120.5817 120.0877 119.3306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 8 8 5 5 8 8 5 5 7 7 5 3 3 2 2 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 1 1 1 3 3 3 1 1 15 15 4 4 17 17 6 6 18 18 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 3 5 5 7 7 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 2 4 2 4 3 12 3 12 9 15 9 15 7 1 4 1 12 1 2 1 2 9 11 9 11 13 17 13 17 8 16 8 16 14 18 14 18 19 20 21 19 20 21 6 16 6 16 14 22 14 22 13 23 13 23 11 23 11 23 -0.0331 -179.9936 179.9799 0.0194 -0.0224 -179.9863 179.9626 -0.0014 -0.0062 179.9932 -179.989 0.0104 -0.0946 0.0776 -179.9696 0.0718 -179.9658 -0.0197 -179.9683 179.9764 0.0279 0.0081 -179.9998 -179.9881 0.004 179.9986 0.0024 -0.0053 179.9985 0.0052 -179.9997 -179.9867 0.0084 0.0002 -179.9971 179.9922 -0.005 -61.1647 61.0675 179.9509 118.8789 -118.8889 -0.0055 -0.0062 179.9988 179.9944 -0.0006 0.0024 -179.9982 179.9985 -0.0021 -0.0031 -179.9996 179.9941 -0.0024 0.0018 179.9984 -179.9976 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4921 LenP2D= 17326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.97D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01148 0.01397 0.01412 0.01530 0.01579 0.01670 0.01683 0.01792 0.01950 0.02009 0.02029 0.02043 0.02093 0.02110 0.02132 0.02178 0.02251 0.05160 0.07222 0.07734 0.14034 0.15440 0.16000 0.16000 0.16000 0.16007 0.16009 0.16074 0.16165 0.17103 0.21913 0.22341 0.22567 0.23617 0.24461 0.24702 0.25023 0.28497 0.31759 0.32712 0.33602 0.33650 0.33776 0.34400 0.34666 0.34682 0.34819 0.34867 0.35043 0.36258 0.37060 0.37775 0.40278 0.40936 0.41810 0.42570 0.43830 0.45454 0.46513 0.49782 0.50130 0.51080 0.56668 RFO step: Lambda=-1.00109695D-06. 1 2 0.00064418 0.00000035 0.00000036 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.67959 2.64792 2.64723 2.68746 2.56747 2.56166 2.73095 2.72282 2.68534 2.74970 2.69317 2.82159 2.59775 2.06285 2.06711 2.65353 2.06805 2.65305 2.07176 2.09085 2.09086 2.08006 2.69050 2.06945 2.06961 1.84397 2.13885 2.30037 1.86485 1.89388 2.05787 2.12766 2.09765 1.91441 2.08512 2.28366 2.08438 2.07235 2.12645 1.90766 2.17723 2.19830 2.07859 2.04145 2.16314 2.12155 2.08538 2.07626 2.09270 2.07063 2.11986 2.10429 2.07960 2.09930 1.95579 1.95589 1.88868 1.88388 1.88873 1.88874 2.10084 2.09228 2.09007 2.09854 2.09453 2.09011 -0.00021 3.14124 -3.14149 -0.00005 0.00128 -3.14107 -3.14066 0.00018 0.00001 3.14149 -3.14119 0.00029 0.00168 -0.00087 3.14089 -0.00184 3.14052 0.00006 3.14147 -3.14150 -0.00010 -0.00003 -3.14156 3.14153 0.00000 -3.14159 -0.00001 0.00003 -3.14157 -0.00001 -3.14147 3.14152 0.00006 -0.00003 3.14157 -3.14156 0.00004 -1.06024 1.06072 -3.14132 2.08047 -2.08175 -0.00060 0.00002 3.14148 -3.14145 0.00001 -0.00003 3.14159 3.14157 0.00000 0.00003 -3.14159 -3.14157 0.00000 0.00000 -3.14157 3.14157 0.00000 0.00017 -0.00015 -0.00008 -0.00020 -0.00022 -0.00004 -0.00002 -0.00003 0.00011 0.00011 0.00009 0.00006 0.00002 0.00001 0.00000 0.00011 0.00000 0.00011 0.00003 0.00004 0.00003 0.00001 0.00011 0.00003 0.00003 0.00001 0.00005 -0.00007 -0.00017 0.00030 0.00000 -0.00004 0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00022 -0.00006 0.00028 -0.00002 -0.00004 0.00007 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00009 0.00005 0.00004 0.00009 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00032 -0.00015 -0.00058 0.00026 0.00026 -0.00025 0.00026 0.00014 -0.00007 0.00010 0.00017 0.00022 0.00000 0.00001 0.00006 0.00000 0.00007 0.00006 0.00006 0.00006 -0.00004 0.00014 0.00005 0.00003 0.00024 -0.00007 -0.00017 -0.00001 0.00020 -0.00006 0.00013 -0.00006 -0.00018 0.00020 -0.00002 -0.00007 0.00000 0.00008 -0.00025 0.00015 0.00010 0.00002 0.00011 -0.00013 -0.00001 0.00025 -0.00024 0.00002 -0.00010 0.00008 0.00004 -0.00007 0.00003 0.00001 -0.00005 -0.00010 -0.00012 0.00014 0.00014 0.00005 -0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00017 -0.00016 0.00004 -0.00071 -0.00026 -0.00057 -0.00011 0.00000 0.00004 -0.00016 -0.00012 -0.00117 0.00072 0.00049 0.00117 0.00070 -0.00006 0.00019 -0.00009 0.00016 0.00003 -0.00002 0.00007 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00007 0.00006 -0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00017 -0.00035 -0.00028 0.00036 0.00018 0.00025 -0.00003 0.00006 -0.00007 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00057 0.00019 0.00006 -0.00027 -0.00061 -0.00032 0.00019 -0.00049 0.00003 0.00034 0.00001 -0.00024 -0.00032 0.00005 0.00000 0.00006 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00014 0.00002 0.00000 0.00003 -0.00027 0.00026 0.00001 -0.00044 0.00074 0.00012 -0.00032 0.00020 0.00037 -0.00042 0.00005 0.00020 0.00003 -0.00023 -0.00040 -0.00054 0.00094 -0.00012 -0.00044 0.00056 -0.00004 -0.00066 0.00070 -0.00012 0.00018 -0.00005 -0.00011 0.00012 -0.00002 0.00022 0.00017 0.00041 0.00007 -0.00046 -0.00046 -0.00008 0.00007 0.00001 0.00008 -0.00003 -0.00005 0.00064 0.00035 0.00027 -0.00002 -0.00088 -0.00050 -0.00046 -0.00008 0.00000 0.00014 -0.00048 -0.00034 -0.00038 -0.00017 0.00016 0.00079 0.00041 0.00003 -0.00033 0.00008 -0.00027 -0.00001 -0.00001 -0.00007 -0.00006 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00008 -0.00002 -0.00009 0.00004 0.00001 0.00004 0.00002 -0.00037 0.00000 -0.00020 0.00007 0.00044 0.00024 0.00002 0.00009 -0.00013 -0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00045 -0.00013 -0.00009 -0.00085 -0.00036 -0.00006 -0.00005 -0.00024 0.00017 0.00026 0.00011 -0.00007 -0.00010 0.00004 0.00000 0.00012 -0.00001 0.00011 0.00005 0.00008 0.00007 0.00009 0.00016 0.00005 0.00006 -0.00003 0.00019 -0.00016 -0.00045 0.00094 0.00006 -0.00020 0.00014 0.00019 -0.00023 0.00004 0.00012 0.00003 -0.00015 -0.00065 -0.00039 0.00104 -0.00009 -0.00033 0.00043 -0.00005 -0.00041 0.00046 -0.00010 0.00008 0.00002 -0.00006 0.00005 0.00001 0.00024 0.00012 0.00031 -0.00006 -0.00032 -0.00032 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00061 0.00052 0.00011 0.00002 -0.00159 -0.00075 -0.00103 -0.00019 -0.00001 0.00018 -0.00065 -0.00046 -0.00155 0.00055 0.00065 0.00196 0.00111 -0.00003 -0.00014 -0.00001 -0.00012 0.00002 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00016 0.00004 -0.00011 0.00005 0.00003 0.00001 -0.00001 -0.00054 -0.00035 -0.00048 0.00044 0.00062 0.00049 0.00000 0.00015 -0.00020 -0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 2.68004 2.64779 2.64714 2.68662 2.56712 2.56160 2.73090 2.72259 2.68551 2.74996 2.69329 2.82151 2.59765 2.06289 2.06711 2.65364 2.06804 2.65317 2.07181 2.09093 2.09093 2.08015 2.69066 2.06950 2.06967 1.84395 2.13903 2.30021 1.86440 1.89482 2.05793 2.12746 2.09779 1.91460 2.08489 2.28369 2.08450 2.07238 2.12630 1.90701 2.17684 2.19934 2.07850 2.04112 2.16357 2.12151 2.08496 2.07672 2.09260 2.07070 2.11989 2.10423 2.07965 2.09931 1.95603 1.95602 1.88899 1.88382 1.88841 1.88842 2.10080 2.09234 2.09004 2.09857 2.09453 2.09008 0.00040 -3.14143 -3.14138 -0.00003 -0.00031 3.14136 3.14149 -0.00002 0.00000 -3.14152 3.14135 -0.00017 0.00013 -0.00033 3.14154 0.00012 -3.14156 0.00004 3.14133 -3.14151 -0.00021 -0.00002 -3.14159 3.14153 -0.00004 3.14159 -0.00002 0.00004 -3.14157 -0.00001 3.14156 3.14156 -0.00005 0.00002 -3.14159 -3.14156 0.00002 -1.06078 1.06037 3.14139 2.08091 -2.08113 -0.00011 0.00002 -3.14155 3.14153 -0.00004 -0.00002 3.14158 -3.14159 0.00000 0.00001 3.14159 -3.14157 0.00001 -0.00001 -3.14159 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000066 0.003007 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073283e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 4 4 4 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 5 7 8 3 5 7 5 6 10 9 11 12 9 15 16 13 17 14 18 19 20 21 14 22 23 1.418 1.4012 1.4009 1.4221 1.3586 1.3556 1.4452 1.4409 1.421 1.4551 1.4252 1.4931 1.3747 1.0916 1.0939 1.4042 1.0944 1.4039 1.0963 1.1064 1.1064 1.1007 1.4238 1.0951 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 7 3 2 5 5 6 1 1 2 4 4 9 1 1 3 1 1 9 6 6 8 4 4 13 6 6 14 7 7 7 19 19 20 10 10 14 11 11 13 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 8 8 5 7 6 10 10 2 4 4 9 11 11 3 12 12 9 15 15 8 16 16 13 17 17 14 18 18 19 20 21 20 21 21 14 22 22 13 23 23 105.6518 122.5469 131.8013 106.8483 108.5114 117.9075 121.9059 120.1866 109.6876 119.4685 130.8439 119.4263 118.7372 121.8365 109.3008 124.7461 125.9531 119.0947 116.9665 123.9388 121.5561 119.4832 118.9607 119.9027 118.6381 121.4591 120.567 119.1521 120.2809 112.0586 112.0645 108.2133 107.9384 108.2164 108.2169 120.369 119.8789 119.7521 120.2375 120.0078 119.7547 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 8 8 5 5 8 8 5 5 7 7 5 3 3 2 2 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 1 1 1 3 3 3 1 1 15 15 4 4 17 17 6 6 18 18 10 10 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 3 5 5 7 7 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 2 4 2 4 3 12 3 12 9 15 9 15 7 1 4 1 12 1 2 1 2 9 11 9 11 13 17 13 17 8 16 8 16 14 18 14 18 19 20 21 19 20 21 6 16 6 16 14 22 14 22 13 23 13 23 11 23 11 -0.0119 -180.0205 -179.9944 -0.0029 0.0731 180.0299 180.0532 0.0101 0.0004 -180.0059 180.023 0.0167 0.0961 -0.0501 179.9598 -0.1053 -180.0615 0.0037 179.993 -179.9948 -0.0055 -0.002 -179.9983 179.9965 0.0002 180.0 -0.0003 0.0016 -179.9988 -0.0005 180.0072 179.9957 0.0034 -0.0019 -180.0016 -179.9981 0.0022 -60.7475 60.7748 180.0158 119.2022 -119.2755 -0.0345 0.0014 -180.0063 180.0082 0.0005 -0.0017 179.9997 -180.0013 0.0001 0.0018 180.0004 -179.9985 0.0 0.0 -179.9986 179.9986 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262764 0.000000 2.244658 1.346442 0.000000 2.482613 2.575111 3.632353 0.000000 1.435528 1.362770 2.205942 1.444676 0.000000 2.809272 3.781978 4.597367 1.418110 2.454665 0.000000 1.422246 2.225698 1.361627 3.638168 2.268515 4.203156 0.000000 1.410637 3.603582 3.637115 2.886221 2.489562 2.461398 2.596917 0.000000 2.382104 4.157585 4.568452 2.488185 2.824927 1.455111 3.764602 1.357232 0.000000 3.786232 3.118826 4.407091 1.411622 2.491990 2.456238 4.755591 4.297672 3.784327 0.000000 4.222845 4.997974 5.938866 2.437034 3.746695 1.413659 5.614318 3.745359 2.499938 2.814092 0.000000 2.561638 3.655434 2.546110 4.994382 3.696861 5.330030 1.471102 3.222330 4.562068 6.188151 6.734048 0.000000 4.901519 4.500951 5.771945 2.419453 3.751790 2.816922 6.013397 5.114722 4.271933 1.386766 2.429189 7.403417 0.000000 5.074788 5.279989 6.420933 2.795749 4.240039 2.428988 6.371386 4.890046 3.766701 2.424795 1.387310 7.636243 1.409486 0.000000 2.135839 4.395704 4.130413 3.975617 3.448109 3.479182 2.868943 1.091375 2.171442 5.387239 4.667722 2.959101 6.192329 5.890251 0.000000 3.382471 5.248020 5.608954 3.455712 3.915683 2.185377 4.702682 2.128633 1.091320 4.638755 2.703375 5.305468 4.881306 4.085510 2.529101 0.000000 4.137255 2.823421 4.169854 2.165278 2.711464 3.439431 4.822645 4.933212 4.651968 1.093619 3.907605 6.293102 2.166465 3.425271 5.994922 5.587869 0.000000 4.845087 5.929827 6.759981 3.424907 4.619930 2.168089 6.266323 4.074006 2.720781 3.903181 1.089098 7.238243 3.417456 2.152346 4.825635 2.466817 4.996703 0.000000 2.916874 4.267138 3.265529 5.332801 4.147939 5.502298 2.143353 3.274378 4.595051 6.581268 6.866451 1.100790 7.728651 7.849862 2.820602 5.217742 6.772247 7.276672 0.000000 2.916228 4.267438 3.265547 5.332201 4.147503 5.501324 2.143317 3.273155 4.593789 6.580918 6.865467 1.100778 7.728166 7.849096 2.819150 5.216306 6.772160 7.275528 1.786178 0.000000 3.460921 3.996187 2.694769 5.764524 4.374018 6.269513 2.127418 4.292178 5.612318 6.838062 7.682655 1.107555 8.125803 8.493389 4.065954 6.395264 6.784007 8.251699 1.772566 1.772559 0.000000 5.882306 5.190643 6.514028 3.411354 4.639800 3.906633 6.906201 6.183230 5.361689 2.151755 3.409964 8.331768 1.089800 2.165695 7.265912 5.951741 2.502220 4.308698 8.689674 8.689314 8.988698 0.000000 6.137158 6.353921 7.509009 3.885836 5.330187 3.418625 7.451579 5.856228 4.648891 3.405377 2.151616 8.695707 2.163432 1.090153 6.811261 4.782823 4.319026 2.482315 8.880806 8.880009 9.570092 2.481253 0.000000 1.7682100 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15926 0.83095 0.83520 0.72900 0.99906 0.99310 1.08360 0.11898 0.13052 0.41476 1.15994 0.83004 0.90367 0.78562 0.85291 1.12037 0.89320 -0.02856 0.28236 0.28523 1.15999 0.83002 0.90706 0.80435 0.97812 1.01220 0.86479 0.11466 0.16360 0.28705 1.17427 0.81375 0.75275 0.45982 0.90664 0.93760 0.79435 -0.04747 -0.23297 0.20843 1.17439 0.81379 0.77373 0.32825 0.91403 0.79462 0.85609 -0.03303 0.13529 0.22714 1.17431 0.81385 0.75447 0.42274 0.93000 0.91068 0.78424 -0.11769 -0.26035 0.21345 1.17441 0.81415 0.77911 0.25269 0.83383 0.85871 0.85608 -0.07293 0.03997 0.22124 1.17433 0.81418 0.75784 0.47697 0.96384 0.82587 0.81767 0.06804 0.08173 0.23352 1.17431 0.81400 0.74911 0.54627 0.92240 0.93874 0.78023 0.02711 0.14584 0.24439 1.17434 0.81399 0.75333 0.55309 0.92812 0.95057 0.75115 0.05415 0.17431 0.21913 1.17435 0.81401 0.75317 0.53537 0.91979 0.94791 0.76302 0.06957 0.18271 0.24465 1.17412 0.81437 0.72178 0.71728 0.89534 0.93317 0.93506 0.17959 0.22790 0.18976 1.17438 0.81412 0.75600 0.52244 0.93858 0.93273 0.74961 0.04154 0.06379 0.23953 1.17438 0.81413 0.75575 0.51832 0.94856 0.91992 0.75386 0.15253 -0.03936 0.23825 0.51321 0.23358 0.51380 0.24913 0.51144 0.21140 0.51854 0.24455 0.50802 0.25542 0.50803 0.25545 0.50050 0.22502 0.51769 0.24347 0.51810 0.24663 1.7208 5.5633 0.0006 5.8233 -68.4552 -80.2717 -84.6595 -13.0763 -0.0025 -0.0006 9.3403 -2.4762 -6.8641 -13.0763 -0.0025 -0.0006 21.7781 25.8151 0.0129 31.3921 28.8983 0.0148 -7.1473 -3.9804 0.0026 -0.0010 -2430.5305 -819.1583 -96.1742 -81.4954 0.0036 -35.3504 0.0043 0.0174 0.0148 -594.4901 -505.1456 -170.6483 -0.0074 0.0034 5.2205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270387 0.000000 2.248698 1.422145 0.000000 2.472918 2.550021 3.660650 0.000000 1.417978 1.358649 2.233489 1.445156 0.000000 2.817376 3.787311 4.639080 1.440856 2.472595 0.000000 1.401221 2.254820 1.355572 3.617128 2.246369 4.194438 0.000000 1.400854 3.600754 3.625546 2.883599 2.471915 2.469932 2.557843 0.000000 2.392671 4.168142 4.592726 2.500684 2.832157 1.455079 3.750083 1.374669 0.000000 3.785723 3.089920 4.448850 1.421022 2.505701 2.480806 4.747261 4.304503 3.803523 0.000000 4.242542 5.004296 5.991604 2.466119 3.773347 1.425167 5.616641 3.773282 2.517167 2.840661 0.000000 2.564697 3.707011 2.538442 4.993458 3.696197 5.332700 1.493119 3.191176 4.552852 6.201043 6.748368 0.000000 4.917889 4.489951 5.830443 2.445515 3.780983 2.845677 6.020151 5.139684 4.300498 1.404185 2.451792 7.429895 0.000000 5.102270 5.285273 6.486686 2.832409 4.277020 2.457065 6.385060 4.926970 3.798272 2.453624 1.403934 7.666064 1.423751 0.000000 2.130938 4.398637 4.106646 3.973241 3.430738 3.484510 2.830757 1.091614 2.181040 5.394255 4.693471 2.912845 6.217502 5.926629 0.000000 3.382650 5.259482 5.620592 3.488396 3.926016 2.209193 4.671030 2.131308 1.093867 4.684881 2.757366 5.264647 4.944331 4.155037 2.514311 0.000000 4.131163 2.786625 4.208770 2.169700 2.722386 3.463407 4.813422 4.932407 4.668698 1.094366 3.934876 6.305862 2.184797 3.455071 5.993855 5.627726 0.000000 4.871211 5.944569 6.813921 3.459065 4.650256 2.180658 6.271966 4.110433 2.740979 3.936989 1.096328 7.251795 3.447786 2.173750 4.859410 2.526166 5.031190 0.000000 2.924471 4.320880 3.266216 5.332186 4.149272 5.500077 2.166669 3.243749 4.580152 6.594818 6.875363 1.106432 7.753887 7.875921 2.772080 5.165911 6.787086 7.282970 0.000000 2.924732 4.320547 3.266671 5.331968 4.149133 5.500040 2.166745 3.244262 4.580420 6.594409 6.875243 1.106437 7.753473 7.875632 2.772978 5.166248 6.786579 7.282950 1.789549 0.000000 3.431296 4.007338 2.633551 5.729588 4.337049 6.247298 2.113849 4.243170 5.584802 6.814064 7.672134 1.100718 8.118031 8.493892 4.013561 6.342292 6.757227 8.244472 1.788071 1.788082 0.000000 5.899493 5.176052 6.573011 3.438640 4.670257 3.940748 6.914644 6.210878 5.395603 2.168662 3.439884 8.360984 1.095106 2.184899 7.294052 6.022643 2.520922 4.347633 8.718569 8.718065 8.981627 0.000000 6.169508 6.364126 7.580196 3.927564 5.372209 3.449066 7.469669 5.899123 4.684066 3.441357 2.169887 8.728926 2.184996 1.095190 6.853818 4.858765 4.357660 2.504470 8.909435 8.909128 9.575036 2.510725 0.000000 1.7538727 0.5054121 0.3933347 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4918 LenP2D= 17291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.11D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.832919790048 -587.835160760392 -0.002240970345 -587.975515017943 -0.140354257551 -587.987841171615 -0.012326153671 -588.026615948045 -0.038774776430 -588.029979711660 -0.003363763615 -588.030335246099 -0.000355534439 -588.030358796154 -0.000023550055 -588.030364538022 -0.000005741868 -588.030373669848 -0.000009131826 -588.030373684652 -0.000000014805 -588.030373787434 -0.000000102781 -588.030373823569 -0.000000036135 -588.030373832435 -0.000000008866 -588.030373833143 -0.000000000708 -588.030373833176 -0.000000000032 -588.030373833173 0.000000000003 -588.030373833 17 5.855439192383e+02 -2.985926923508e+03 1.002782196205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76998738e-01 2.18877076e+00 2.18027281e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003362036 -0.007015271 -0.000024407 0.045468808 -0.014051691 -0.000168224 -0.043954315 0.011590626 0.000165040 -0.014963214 -0.011684761 0.000012951 -0.010262900 0.012238750 0.000127129 -0.004247879 0.013146628 0.000001686 0.024960391 -0.001458180 -0.000100077 -0.019482984 -0.009215595 0.000005687 0.017491626 0.001928824 0.000001002 -0.007276730 -0.010368854 -0.000010113 -0.000373005 0.007536325 -0.000003829 -0.014670472 0.000609568 -0.000013503 0.008356624 -0.006725479 0.000001678 0.012927974 0.000717616 0.000003365 -0.000053232 0.000435678 0.000000224 -0.001891947 0.002791727 -0.000001287 -0.000941534 -0.000072753 0.000000896 0.001186585 0.004673502 -0.000002254 0.000131503 0.003624765 0.002417675 0.000126839 0.003638007 -0.002418299 0.005213729 -0.000487990 0.000004887 0.002149041 -0.002893136 0.000000589 0.003467128 0.001041697 -0.000000817 0.045468808 0.010384339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -588.036253569640 -588.036272185751 -0.000018616111 -588.036270515362 0.000001670389 -588.036272876690 -0.000002361328 -588.036272945260 -0.000000068570 -588.036272967456 -0.000000022197 -588.036272967944 -0.000000000488 -588.036272968034 -0.000000000089 -588.036272968034 0.000000000000 -588.036272968 9 5.852149821572e+02 -2.978705563911e+03 9.993589796521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.086364 -14.015897 -14.011077 -9.972781 -9.972550 -9.970344 -9.939896 -9.939654 -9.933768 -9.923044 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15922 0.83096 0.83728 0.70726 1.00409 1.00068 1.09338 0.10172 0.11759 0.40950 1.16008 0.82992 0.91026 0.81795 0.82657 1.09997 0.89043 0.00125 0.27893 0.29325 1.16012 0.82991 0.91348 0.83420 0.94822 0.99942 0.85994 0.14171 0.16058 0.29440 1.17430 0.81377 0.75093 0.48025 0.90326 0.92872 0.79165 -0.04698 -0.23168 0.21199 1.17436 0.81381 0.77449 0.30615 0.91584 0.80755 0.85328 -0.02604 0.12595 0.22682 1.17434 0.81387 0.75356 0.44165 0.92467 0.90397 0.77928 -0.12208 -0.26475 0.21628 1.17439 0.81414 0.77930 0.25130 0.83708 0.86846 0.84917 -0.06451 0.02577 0.21779 1.17433 0.81421 0.75809 0.47585 0.96174 0.82691 0.81559 0.06973 0.08107 0.23703 1.17433 0.81402 0.74781 0.56008 0.91391 0.93802 0.77964 0.03314 0.14372 0.24861 1.17437 0.81401 0.75336 0.56544 0.92072 0.94764 0.74669 0.05291 0.17153 0.22201 1.17438 0.81402 0.75236 0.55229 0.91201 0.94159 0.75937 0.06895 0.17839 0.24796 1.17415 0.81437 0.72210 0.72087 0.88893 0.93013 0.93135 0.17969 0.22439 0.19074 1.17442 0.81414 0.75580 0.53421 0.93034 0.92652 0.74571 0.04372 0.06218 0.24342 1.17441 0.81415 0.75581 0.52976 0.94299 0.91176 0.74908 0.14829 -0.03400 0.24190 0.51309 0.23351 0.51238 0.25062 0.51074 0.21274 0.51523 0.25107 0.50600 0.25916 0.50599 0.25914 0.50339 0.22132 0.51513 0.24974 0.51548 0.25179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C C C H H H H H H H H H -0.261676 -0.108617 -0.141973 0.223806 0.027797 0.379205 0.247118 -0.214551 -0.353288 -0.368678 -0.401325 -0.776706 -0.230438 -0.234143 0.253400 0.237007 0.276520 0.233703 0.234835 0.234864 0.275285 0.235130 0.232726 0.00000 6.88714005e-01 2.21706199e+00 -9.52432641e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7505 5.6352 -0.0024 5.9008 -68.7313 -80.3507 -85.0148 -13.3538 0.0058 0.0047 9.3010 -2.3184 -6.9826 -13.3538 0.0058 0.0047 25.7303 26.9662 -0.0331 31.5457 29.6011 -0.0442 -7.4140 -3.6193 -0.0182 -0.0093 -2456.9803 -825.2726 -97.0418 -81.1473 0.1374 -35.2390 0.0320 0.1028 -0.0017 -597.9328 -510.4913 -172.7277 0.0466 0.0408 5.5041 0 -588.036273 9.041E-9 1.059E-4 6.9150679,-1.7237039,-5.1913639,-9.9281992,0.0043332,0.0034698 C01 [X(C11H9N3)] 0.688714 2.217062 -0.0009524 @ -0.000103353 0.000087926 -0.000074386 -0.000026116 0.000009221 0.000167984 0.000549351 0.000176319 -0.000237975 -0.000039943 0.000146703 -0.000010613 -0.000126447 -0.000314915 -0.000025256 -0.000044301 -0.000143272 -0.000002866 -0.000216731 -0.000056588 0.000162123 -0.000039953 -0.000033005 -0.000023214 -0.000094805 0.000094263 -0.000004560 -0.000063134 -0.000129203 0.000003120 0.000003286 0.000087856 0.000004389 0.000113245 0.000050906 0.000031822 0.000055028 -0.000054645 -0.000002426 0.000071894 0.000023002 -0.000002042 -0.000051680 -0.000030578 0.000002331 0.000042184 -0.000010933 0.000007834 0.000004420 0.000007264 0.000001235 0.000008761 0.000036848 0.000000607 -0.000043583 0.000026899 0.000025671 -0.000026225 0.000011214 -0.000024205 -0.000032962 0.000012791 -0.000000664 0.000027822 -0.000011383 0.000000667 0.000033242 0.000013308 0.000000424 174.13779999999997 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266103 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12011.inp" -scrdir="/scratch/" chk=000266103-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 000266103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000579 0.000111 0.003610 0.001068 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.339562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.0953579308 158 372 158 48 48 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270387 0.000000 2.248697 1.422145 0.000000 2.472918 2.550022 3.660650 0.000000 1.417978 1.358650 2.233489 1.445156 0.000000 2.817376 3.787311 4.639080 1.440856 2.472595 0.000000 1.401221 2.254820 1.355572 3.617128 2.246369 4.194438 0.000000 1.400854 3.600753 3.625546 2.883598 2.471914 2.469932 2.557842 0.000000 2.392671 4.168142 4.592726 2.500683 2.832156 1.455079 3.750082 1.374668 0.000000 3.785722 3.089920 4.448849 1.421021 2.505700 2.480806 4.747260 4.304502 3.803522 0.000000 4.242541 5.004296 5.991604 2.466118 3.773346 1.425166 5.616640 3.773281 2.517167 2.840661 0.000000 2.564698 3.707011 2.538442 4.993459 3.696198 5.332701 1.493119 3.191177 4.552853 6.201043 6.748368 0.000000 4.917889 4.489951 5.830443 2.445515 3.780982 2.845678 6.020150 5.139684 4.300498 1.404185 2.451792 7.429895 0.000000 5.102270 5.285273 6.486686 2.832409 4.277020 2.457065 6.385060 4.926970 3.798271 2.453624 1.403935 7.666065 1.423751 0.000000 2.130938 4.398637 4.106645 3.973241 3.430738 3.484510 2.830756 1.091614 2.181040 5.394255 4.693470 2.912845 6.217502 5.926629 0.000000 3.382650 5.259482 5.620592 3.488395 3.926016 2.209193 4.671029 2.131308 1.093867 4.684880 2.757366 5.264647 4.944331 4.155037 2.514311 0.000000 4.131163 2.786626 4.208770 2.169701 2.722386 3.463408 4.813422 4.932407 4.668698 1.094366 3.934876 6.305863 2.184797 3.455071 5.993856 5.627726 0.000000 4.871210 5.944569 6.813920 3.459064 4.650255 2.180657 6.271965 4.110432 2.740979 3.936988 1.096327 7.251795 3.447786 2.173749 4.859411 2.526166 5.031190 0.000000 2.924472 4.320880 3.266216 5.332187 4.149273 5.500077 2.166669 3.243749 4.580152 6.594818 6.875363 1.106431 7.753887 7.875921 2.772079 5.165910 6.787086 7.282970 0.000000 2.924732 4.320547 3.266671 5.331968 4.149133 5.500040 2.166746 3.244262 4.580419 6.594408 6.875242 1.106437 7.753472 7.875631 2.772977 5.166247 6.786580 7.282949 1.789548 0.000000 3.431296 4.007337 2.633550 5.729588 4.337050 6.247298 2.113849 4.243170 5.584802 6.814063 7.672134 1.100718 8.118031 8.493892 4.013561 6.342291 6.757227 8.244472 1.788071 1.788082 0.000000 5.899493 5.176052 6.573011 3.438640 4.670257 3.940748 6.914643 6.210878 5.395603 2.168662 3.439884 8.360984 1.095106 2.184899 7.294052 6.022643 2.520922 4.347633 8.718569 8.718065 8.981626 0.000000 6.169508 6.364127 7.580196 3.927563 5.372209 3.449066 7.469669 5.899123 4.684066 3.441357 2.169888 8.728927 2.184997 1.095190 6.853818 4.858765 4.357660 2.504470 8.909435 8.909128 9.575036 2.510725 0.000000 C11H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:12,14,13,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6s8;s4;s6;s7;s10;s11s13;s8;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7538730 0.5054121 0.3933348 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= 5253 NPrTT= 27349 LenC2= 4918 LenP2D= 17291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.11D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.849879138730 -587.851522996350 -0.001643857620 -587.981925569900 -0.130402573550 -587.991538056929 -0.009612487029 -588.032026995937 -0.040488939008 -588.035905949410 -0.003878953473 -588.036274559959 -0.000368610548 -588.036299277891 -0.000024717933 -588.036306758978 -0.000007481087 -588.036306740390 0.000000018589 -588.036306701856 0.000000038533 -588.036306854556 -0.000000152700 -588.036306876612 -0.000000022056 -588.036306887944 -0.000000011332 -588.036306888739 -0.000000000794 -588.036306888777 -0.000000000039 -588.036306888785 -0.000000000008 -588.036306889 17 5.852147768280e+02 -2.978705234951e+03 9.993587933031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 6.54D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 1.27D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 9.33D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 3.95D-04 2.09D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 1.01D-07 5.42D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 1.90D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 2.88D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.189 1.580 141.833 -0.015 0.001 58.434 460.361 -12.856 329.675 -0.048 0.011 90.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.300S Sun Mar 4 10:35:04 2018 -14.08636 -14.01590 -14.01108 -9.97278 -9.97255 -9.97035 -9.93990 -9.93966 -9.93377 -9.92305 -9.92152 -9.92048 -9.91796 -9.91723 -0.98520 -0.87110 -0.80543 -0.76222 -0.73746 -0.70208 -0.68664 -0.66145 -0.60645 -0.60084 -0.56306 -0.54059 -0.49920 -0.49109 -0.46041 -0.44050 -0.43644 -0.42471 -0.39969 -0.39185 -0.39063 -0.38387 -0.37601 -0.36397 -0.34659 -0.32477 -0.31813 -0.31679 -0.27047 -0.26473 -0.25210 -0.21896 -0.20484 -0.20452 -0.08267 -0.07174 -0.02809 0.00378 0.02317 0.06569 0.08219 0.09027 0.10445 0.11508 0.11703 0.11778 0.12807 0.13328 0.13678 0.16243 0.16588 0.16813 0.17613 0.19846 0.20794 0.21148 0.22244 0.23081 0.23222 0.25402 0.25604 0.26523 0.27338 0.27973 0.29309 0.29673 0.30584 0.32097 0.33111 0.33366 0.34531 0.34748 0.35067 0.36112 0.36651 0.37506 0.38224 0.38704 0.40199 0.41276 0.41637 0.41924 0.42800 0.44410 0.47115 0.47981 0.48006 0.49165 0.49795 0.54058 0.55695 0.55722 0.56133 0.58270 0.59798 0.61009 0.63388 0.64969 0.66951 0.69105 0.69770 0.71234 0.73409 0.75185 0.78004 0.82897 0.85967 0.88395 0.89758 0.93073 0.95319 0.97233 0.98493 1.00700 1.02618 1.03776 1.04788 1.09279 1.12300 1.14653 1.17471 1.19019 1.20558 1.26904 1.28974 1.31497 1.37653 1.44665 1.45869 1.51760 22.27796 22.44845 22.45495 22.52653 22.56387 22.61142 22.63278 22.66101 22.70343 22.71390 22.76901 31.43611 31.51443 31.55678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C C C H H H H H H H H H -0.261639 -0.108610 -0.141963 0.223733 0.027790 0.379233 0.247070 -0.214564 -0.353300 -0.368666 -0.401335 -0.776738 -0.230440 -0.234127 0.253411 0.237017 0.276531 0.233715 0.234849 0.234878 0.275294 0.235138 0.232723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C C C C C C -0.261639 -0.108610 -0.141963 0.223733 0.027790 0.379233 0.247070 0.038847 -0.116284 -0.092135 -0.167620 -0.031716 0.004697 -0.001404 0.00000 -6.24304102e-01 2.23605628e+00 9.52112303e-04 2.24188512e+02 1.57974831e+00 1.41833299e+02 -1.51660920e-02 1.32140167e-03 5.84343706e+01 -6.7082 -0.0004 0.0004 0.0007 0.9350 12.8120 87.2852 123.3679 157.1219 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.2848 123.3657 157.1213 188.2194 213.8811 250.9198 290.3012 330.6053 422.1569 423.3409 484.1544 513.0353 522.5915 576.0782 617.7360 648.1465 660.6002 692.9836 700.9552 757.8641 786.6413 787.7225 805.7169 876.6421 890.9991 939.3722 949.3759 971.5682 979.9821 996.7201 1001.3261 1027.3244 1048.6391 1072.6679 1134.9937 1152.2815 1176.7046 1223.3420 1229.4108 1278.2824 1294.9401 1362.4012 1386.4065 1399.9468 1408.2336 1437.6031 1459.0716 1469.4682 1475.5345 1490.2808 1508.7911 1554.5719 1615.0925 1638.4447 2978.8763 3053.0264 3118.5432 3128.3328 3141.9489 3158.0740 3159.5024 3172.3078 3191.9441 4.0246 3.3278 1.1346 3.6164 3.7849 4.7680 4.0909 4.8717 3.0372 5.5646 6.6688 3.7226 5.1752 3.3266 5.6662 7.0626 5.4832 5.8715 3.8788 1.3423 6.2764 3.5609 1.5178 5.1817 1.4882 1.3042 7.5740 1.3937 2.3004 4.2683 1.3417 2.2919 1.4589 3.3076 1.6650 1.8648 1.0748 2.4504 2.1118 3.1513 1.9037 2.8684 6.0017 1.2072 2.2947 2.5668 2.1182 1.0434 2.0797 3.1161 6.0961 6.0824 6.2477 7.0013 1.0391 1.0984 1.0960 1.0869 1.0898 1.0935 1.0899 1.1000 1.0989 0.0181 0.0298 0.0165 0.0755 0.1020 0.1769 0.2031 0.3137 0.3189 0.5876 0.9210 0.5773 0.8327 0.6505 1.2739 1.7481 1.4098 1.6613 1.1229 0.4542 2.2883 1.3019 0.5806 2.3462 0.6961 0.6781 4.0221 0.7751 1.3017 2.4983 0.7926 1.4251 0.9452 2.2423 1.2637 1.4588 0.8768 2.1606 1.8806 3.0338 1.8808 3.1369 6.7969 1.3939 2.6812 3.1255 2.6568 1.3274 2.6678 4.0776 8.1763 8.6606 9.6021 11.0738 5.4327 6.0320 6.2801 6.2670 6.3387 6.4254 6.4104 6.5220 6.5964 2.5265 5.3715 0.5204 3.3013 0.7103 0.1144 0.7771 0.8930 7.6042 0.5740 2.7752 1.4548 0.2045 6.6934 1.4678 0.0596 2.5017 8.0351 16.5202 14.2320 0.0479 8.7966 99.5275 6.2657 0.6328 0.8002 0.7785 4.8848 0.0229 4.1900 0.2008 4.9585 3.1930 0.8867 11.2462 3.6743 0.6437 2.6092 7.8914 1.8005 0.3447 68.1948 4.2140 10.0014 0.6917 27.8178 18.0079 19.4146 7.4236 31.0108 6.8489 0.6699 7.6132 1.7455 30.4329 17.7659 3.3953 2.4098 11.9064 14.6422 6.4959 18.8799 6.9359 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.31 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 -0.10 -0.16 -0.05 -0.36 0.16 0.05 -0.36 0.00 0.00 -0.42 0.00 0.00 -0.25 0.00 0.00 -0.34 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.00 -0.35 0.00 0.00 0.34 0.11 -0.30 -0.27 -0.10 0.30 -0.27 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 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