Gaussian 09 GINC-KIMIK2160 CBGUSER 000158984 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11909999999995 0 1 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31968.inp" -scrdir="/scratch/" chk=000158984.chk nprocshared=12 mem=21GB #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 000158984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 (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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 2 6 8 10 13 8 9 5 10 13 7 14 15 9 16 17 11 18 19 12 12 20 21 22 1.3845 1.4477 1.3916 1.3789 1.3664 1.3034 1.4708 1.3779 1.3168 1.3136 1.5246 1.0962 1.0958 1.5245 1.0952 1.0977 1.5015 1.0954 1.0962 1.4134 1.3397 1.0836 1.0848 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 2 2 6 1 1 10 8 5 4 1 1 1 7 7 14 6 6 6 9 9 16 1 1 3 3 3 3 7 7 18 2 2 4 8 8 12 10 10 11 2 2 5 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 10 13 13 9 10 13 7 14 15 14 15 15 9 16 17 16 17 17 3 11 11 7 18 19 18 19 19 4 12 12 12 20 20 11 21 21 5 22 22 120.1559 116.6465 123.0997 124.6547 130.0904 105.2517 116.4077 107.9002 107.6847 108.0322 109.7364 111.8312 110.1931 108.7637 108.2794 110.1272 110.1766 109.4718 110.4192 109.2436 107.3495 124.7747 119.7712 115.4528 112.4478 108.2718 109.0981 108.9727 110.7441 107.135 109.2261 118.5961 132.1743 119.0614 119.0383 121.8997 120.9299 118.9403 120.1214 109.9221 124.0647 126.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 6 6 8 8 2 2 2 8 8 8 2 2 6 6 1 1 13 13 1 1 10 10 9 9 8 8 8 10 5 5 4 4 1 1 1 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 3 3 2 2 4 4 8 8 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 2 2 2 2 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 8 8 9 9 9 5 10 10 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 10 13 10 13 7 14 15 7 14 15 3 11 3 11 4 12 4 12 5 22 5 22 1 11 7 18 19 13 2 12 2 22 9 16 17 9 16 17 9 16 17 3 18 19 3 18 19 3 18 19 12 20 12 20 11 21 11 21 10 21 10 21 177.7615 -2.9842 -5.7254 173.5289 -161.8504 77.9864 -42.192 21.8702 -98.293 141.5286 -173.6464 6.7857 2.7544 -176.8134 -179.3462 1.254 1.2451 -178.1547 179.492 -0.3945 -1.1438 178.9697 2.5193 -177.8962 -32.486 -152.9409 90.7853 0.1699 -0.8932 178.3957 0.6294 -179.4868 -49.1582 -171.2002 70.9671 70.7179 -51.3242 -169.1568 -170.734 67.2239 -50.6088 56.8112 176.8612 -65.5348 178.7095 -61.2405 56.3636 -63.4518 56.5981 174.2022 -3.8099 176.4838 176.5832 -3.123 2.1358 -178.9161 -177.0995 1.8486 -0.8208 -179.7565 178.8767 -0.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4430 LenP2D= 15871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.40D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00691 0.01159 0.01456 0.01705 0.01802 0.01897 0.01961 0.02119 0.02254 0.02349 0.02493 0.03617 0.03712 0.04905 0.05318 0.05628 0.05867 0.06286 0.07987 0.08210 0.09065 0.10968 0.11641 0.12713 0.14975 0.16038 0.16130 0.19875 0.20847 0.21459 0.23279 0.24172 0.24778 0.25032 0.28642 0.28983 0.29765 0.32464 0.33976 0.34063 0.34133 0.34147 0.34181 0.34356 0.34997 0.35485 0.35903 0.36625 0.36813 0.39141 0.42491 0.44020 0.47269 0.48251 0.50679 0.57863 0.58617 0.60549 0.65218 RFO step: Lambda=-1.50603041D-06. 1 2 3 0.00140127 0.00000145 0.00000000 0.00001536 0.00001531 0.00001531 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A42 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 D60 D61 D62 2.65002 2.78972 2.70641 2.65063 2.62034 2.49168 2.80019 2.67161 2.57799 2.57264 2.91621 2.09560 2.09329 2.92224 2.08733 2.08890 2.77761 2.08583 2.10054 2.72093 2.59574 2.06330 2.06341 2.04985 2.04944 2.08695 2.14455 2.14521 2.28087 1.85708 2.05064 1.86929 1.88332 1.90775 1.91743 1.89909 1.93607 1.91847 1.88461 1.92347 1.90333 1.90931 1.94232 1.90182 1.88295 2.15387 2.03281 2.09651 1.96626 1.88377 1.90468 1.92719 1.91711 1.86155 1.90647 2.07454 2.30193 2.14779 1.99908 2.13630 2.07667 2.06384 2.14261 1.90860 2.18971 2.18475 3.00329 -0.14611 -0.06825 3.06554 -2.79347 1.36155 -0.69827 0.27558 -1.85259 2.37078 -3.06583 0.07539 0.14981 -2.99216 3.14004 0.01948 0.00461 -3.11595 -3.14091 -0.01557 -0.00614 3.11920 0.01351 -3.12770 -0.58396 -2.71628 1.55031 -0.00240 -0.00142 3.11543 0.00536 -3.12004 -0.79787 -2.93480 1.29277 1.31904 -0.81789 -2.87350 -2.88113 1.26512 -0.79049 0.98708 3.09472 -1.14018 3.10089 -1.07465 0.97364 -1.10809 0.99956 3.04784 -0.04001 3.10878 3.10122 -0.03317 0.01822 -3.13473 -3.09669 0.03354 -0.00671 -3.13640 3.12713 -0.00256 0.00011 0.00012 -0.00035 0.00026 0.00033 0.00039 0.00025 0.00023 0.00007 -0.00001 0.00001 0.00005 0.00002 0.00005 0.00001 0.00003 -0.00017 -0.00001 0.00005 0.00019 0.00002 0.00006 -0.00001 0.00001 -0.00007 0.00002 0.00006 -0.00002 0.00006 -0.00004 -0.00019 0.00000 0.00007 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00005 0.00000 0.00001 0.00008 0.00007 -0.00016 0.00004 -0.00007 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00008 0.00008 0.00014 -0.00017 0.00002 -0.00013 0.00004 0.00008 -0.00003 -0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00023 -0.00013 -0.00121 0.00063 0.00096 0.00074 0.00074 -0.00017 -0.00032 -0.00036 0.00023 0.00017 0.00010 0.00027 0.00002 0.00021 0.00001 0.00001 0.00014 0.00040 0.00015 0.00002 0.00010 0.00001 -0.00004 -0.00011 -0.00017 0.00030 0.00004 -0.00034 -0.00069 0.00033 0.00012 0.00004 0.00013 0.00017 -0.00022 0.00007 -0.00019 -0.00035 -0.00005 0.00001 0.00082 -0.00041 -0.00001 0.00049 0.00025 -0.00074 -0.00055 -0.00001 0.00019 0.00036 -0.00007 0.00013 -0.00008 -0.00046 0.00056 0.00018 -0.00067 0.00049 -0.00018 0.00025 -0.00006 -0.00002 -0.00067 0.00071 -0.00012 -0.00093 0.00062 -0.00020 0.00008 0.00024 0.00030 -0.00069 -0.00053 -0.00048 0.00006 0.00010 0.00086 0.00090 -0.00049 -0.00089 0.00016 -0.00024 0.00025 0.00143 -0.00047 0.00072 0.00024 0.00020 -0.00118 -0.00127 -0.00151 -0.00048 0.00019 0.00064 0.00059 -0.00057 -0.00035 -0.00111 -0.00107 -0.00031 -0.00106 -0.00102 -0.00063 -0.00139 -0.00135 0.00115 0.00101 0.00134 0.00139 0.00125 0.00157 0.00161 0.00147 0.00179 -0.00058 -0.00036 -0.00054 -0.00033 0.00040 0.00044 -0.00010 -0.00005 0.00031 0.00026 0.00007 0.00003 0.00007 0.00045 -0.00011 0.00020 -0.00004 0.00015 0.00022 0.00049 0.00021 0.00010 -0.00016 -0.00002 -0.00002 -0.00002 0.00001 -0.00009 -0.00045 -0.00009 0.00003 0.00019 -0.00007 0.00014 -0.00010 0.00005 -0.00035 -0.00006 0.00026 -0.00009 -0.00004 0.00013 -0.00066 -0.00033 0.00023 -0.00003 -0.00003 -0.00047 0.00018 0.00019 0.00016 -0.00017 -0.00036 0.00008 0.00002 0.00020 0.00024 -0.00001 0.00011 -0.00010 0.00020 -0.00056 -0.00017 0.00027 -0.00002 0.00027 0.00010 0.00010 -0.00021 0.00028 -0.00027 -0.00001 -0.00030 -0.00003 0.00033 -0.00014 -0.00004 0.00018 -0.00182 -0.00183 0.00047 0.00046 0.00018 0.00000 0.00010 -0.00221 -0.00239 -0.00229 -0.00042 -0.00061 0.00203 0.00184 -0.00047 -0.00004 -0.00046 -0.00003 0.00036 0.00032 0.00035 0.00031 -0.00015 0.00005 -0.00124 -0.00132 -0.00124 -0.00018 0.00040 -0.00011 -0.00011 -0.00007 0.00101 0.00132 0.00120 0.00106 0.00137 0.00125 0.00149 0.00181 0.00168 0.00093 0.00054 0.00102 0.00038 -0.00001 0.00047 0.00082 0.00043 0.00091 0.00038 0.00043 0.00019 0.00025 -0.00021 -0.00021 0.00033 0.00033 0.00003 0.00003 -0.00003 -0.00003 0.00029 0.00031 -0.00133 0.00082 0.00092 0.00088 0.00096 0.00032 -0.00011 -0.00026 0.00008 0.00014 0.00008 0.00026 0.00003 0.00013 -0.00044 -0.00008 0.00017 0.00060 0.00010 0.00015 0.00001 0.00006 -0.00029 -0.00011 0.00020 0.00019 0.00001 -0.00021 -0.00133 0.00000 0.00035 0.00003 0.00009 -0.00030 -0.00004 0.00025 -0.00003 -0.00050 -0.00042 0.00009 0.00083 -0.00022 0.00023 0.00049 0.00034 -0.00084 -0.00033 -0.00059 0.00002 0.00062 -0.00009 0.00040 0.00002 -0.00037 0.00035 0.00046 -0.00094 0.00048 -0.00047 0.00021 0.00026 -0.00017 -0.00071 0.00090 -0.00195 -0.00278 0.00109 0.00026 0.00027 0.00024 0.00040 -0.00290 -0.00292 -0.00276 -0.00036 -0.00051 0.00288 0.00273 -0.00096 -0.00093 -0.00030 -0.00027 0.00061 0.00175 -0.00011 0.00103 0.00008 0.00025 -0.00242 -0.00259 -0.00275 -0.00066 0.00059 0.00054 0.00047 -0.00065 0.00065 0.00021 0.00013 0.00075 0.00031 0.00023 0.00086 0.00041 0.00033 0.00209 0.00156 0.00236 0.00178 0.00124 0.00205 0.00243 0.00189 0.00269 -0.00020 0.00007 -0.00035 -0.00008 0.00018 0.00023 0.00023 0.00028 0.00035 0.00030 0.00005 0.00000 2.65031 2.79004 2.70508 2.65146 2.62126 2.49256 2.80115 2.67193 2.57788 2.57238 2.91629 2.09574 2.09337 2.92250 2.08735 2.08902 2.77717 2.08575 2.10070 2.72154 2.59583 2.06345 2.06341 2.04991 2.04915 2.08683 2.14475 2.14540 2.28088 1.85688 2.04931 1.86929 1.88367 1.90778 1.91751 1.89878 1.93603 1.91871 1.88458 1.92298 1.90291 1.90939 1.94315 1.90160 1.88318 2.15436 2.03315 2.09567 1.96593 1.88319 1.90470 1.92781 1.91702 1.86195 1.90649 2.07416 2.30229 2.14825 1.99813 2.13677 2.07620 2.06405 2.14287 1.90843 2.18900 2.18565 3.00133 -0.14889 -0.06716 3.06580 -2.79320 1.36179 -0.69786 0.27268 -1.85552 2.36801 -3.06619 0.07488 0.15269 -2.98943 3.13908 0.01855 0.00431 -3.11622 -3.14030 -0.01382 -0.00626 3.12023 0.01359 -3.12745 -0.58639 -2.71887 1.54756 -0.00306 -0.00083 3.11597 0.00583 -3.12069 -0.79721 -2.93459 1.29290 1.31980 -0.81758 -2.87327 -2.88027 1.26554 -0.79015 0.98917 3.09628 -1.13782 3.10267 -1.07341 0.97568 -1.10566 1.00145 3.05054 -0.04021 3.10885 3.10087 -0.03325 0.01841 -3.13451 -3.09646 0.03381 -0.00636 -3.13610 3.12717 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000083 0.006311 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461450e-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 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 2 6 8 10 13 8 9 5 10 13 7 14 15 9 16 17 11 18 19 12 12 20 21 22 1.4023 1.4763 1.4322 1.4027 1.3866 1.3185 1.4818 1.4138 1.3642 1.3614 1.5432 1.1089 1.1077 1.5464 1.1046 1.1054 1.4698 1.1038 1.1116 1.4399 1.3736 1.0918 1.0919 1.0847 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A42 2 2 6 1 1 10 8 5 4 1 1 1 7 7 14 6 6 6 9 9 16 1 1 3 3 3 3 7 7 18 2 2 4 8 8 12 10 10 11 2 2 5 1 1 1 2 2 2 3 4 5 6 6 6 6 6 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= -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D60 D61 6 6 8 8 2 2 2 8 8 8 2 2 6 6 1 1 13 13 1 1 10 10 9 9 8 8 8 10 5 5 4 4 1 1 1 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 3 3 2 2 4 4 8 8 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 2 2 2 2 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 8 8 9 9 9 5 10 10 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 10 13 10 13 7 14 15 7 14 15 3 11 3 11 4 12 4 12 5 22 5 22 1 11 7 18 19 13 2 12 2 22 9 16 17 9 16 17 9 16 17 3 18 19 3 18 19 3 18 19 12 20 12 20 11 21 11 21 10 21 10 172.0756 -8.3713 -3.9105 175.6426 -160.0538 78.0109 -40.0076 15.7894 -106.1459 135.8356 -175.6591 4.3194 8.5833 -171.4381 179.911 1.1161 0.2642 -178.5307 -179.9608 -0.8919 -0.3519 178.7171 0.7738 -179.204 -33.4586 -155.6315 88.8263 -0.1377 -0.0812 178.501 0.3069 -178.7653 -45.7144 -168.1516 74.0705 75.5757 -46.8616 -164.6394 -165.0765 72.4863 -45.2915 56.5554 177.3147 -65.3274 177.668 -61.5728 55.7852 -63.4888 57.2704 174.6284 -2.2926 178.1199 177.6867 -1.9008 1.0442 -179.607 -177.4273 1.9216 -0.3845 -179.7024 179.1711 -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|-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 0 166.11909999999995 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384489 0.000000 2.388456 3.592547 0.000000 3.526202 2.198047 5.390286 0.000000 3.547368 2.194555 5.771873 1.377926 0.000000 1.447655 2.454835 2.929567 4.635730 4.275964 0.000000 2.405481 3.697494 2.489905 5.874991 5.684986 1.524553 0.000000 1.391623 2.362542 1.303448 4.089618 4.511515 2.496527 2.739307 0.000000 2.757343 4.132495 1.470788 6.205583 6.285836 2.499571 1.524491 2.359549 0.000000 2.447322 1.378923 4.094941 1.316847 2.179033 3.751897 4.824722 2.797371 4.998974 0.000000 2.503250 2.762985 2.373980 3.664681 4.518754 3.859720 4.211317 1.501520 3.730696 2.395595 0.000000 2.844613 2.400963 3.586857 2.496156 3.576933 4.291124 5.006185 2.450236 4.807521 1.413355 1.339714 0.000000 2.494123 1.366447 4.849156 2.173483 1.313629 2.999411 4.449418 3.683452 5.155767 2.181728 4.098704 3.518479 0.000000 2.090228 2.881022 3.414201 4.952336 4.473472 1.096172 2.163234 3.068487 2.833301 4.172620 4.394454 4.782504 3.204314 0.000000 2.115764 2.677562 3.876535 4.677692 4.086497 1.095842 2.144744 3.330124 3.438753 4.014401 4.554783 4.778664 2.810890 1.776512 0.000000 3.357568 4.569886 3.432673 6.759688 6.411300 2.162328 1.095241 3.795178 2.165337 5.787750 5.283349 6.061603 5.121770 2.448469 2.528192 0.000000 2.739663 3.924495 2.766712 5.982160 5.864768 2.155201 1.097696 2.962836 2.152227 4.936584 4.271008 5.048717 4.707128 3.060805 2.411553 1.766778 0.000000 3.758261 5.136005 2.091269 7.179776 7.303038 3.445077 2.147059 3.215385 1.095414 5.943501 4.440886 5.620564 6.177131 3.821097 4.260719 2.494692 2.448171 0.000000 3.157011 4.441517 2.102328 6.486583 6.500316 2.797350 2.170121 2.876285 1.096162 5.335860 4.194775 5.210689 5.363478 2.691700 3.817475 2.491003 3.067939 1.763249 0.000000 3.468622 3.845994 2.598472 4.598930 5.553273 4.725884 4.815825 2.237917 4.066743 3.392563 1.083600 2.122096 5.181297 5.250196 5.480730 5.869647 4.820162 4.572216 4.538269 0.000000 3.928799 3.378819 4.474346 2.822694 4.114139 5.374584 6.060006 3.449079 5.784048 2.158276 2.104812 1.084789 4.339373 5.849573 5.830769 7.125597 6.050554 6.536114 6.179588 2.456776 0.000000 2.868020 2.165402 5.226674 3.222993 2.136003 2.823865 4.310010 4.215707 5.231323 3.225246 4.909261 4.502097 1.080583 2.869724 2.389087 4.772758 4.643903 6.233659 5.369850 5.986862 5.379909 0.000000 1.7958443 0.6870566 0.5070730 -9.99209 -9.97922 -9.97478 -9.97312 -9.93380 -9.93318 -9.93076 -9.92563 -1.04630 -0.96981 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22.32059 22.46104 22.49060 22.51251 22.56546 22.57018 22.63303 22.72430 31.39047 31.48336 31.50995 31.54212 31.58064 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 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 -14.12225 -14.10111 -14.02307 -14.01962 -13.98342 -9.99209 -9.97922 -9.97478 -9.97312 -9.93380 -9.93318 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-0.25017 -0.10158 -0.02309 0.06393 0.33926 0.07573 0.03056 -0.15169 -0.04456 -0.63553 -0.25454 0.32193 0.94823 0.31810 0.53644 0.88348 2.09935 1.43897 0.64234 -0.74029 0.79927 -0.94420 -0.31104 0.39337 -0.47182 -0.48933 -0.16561 -0.04795 -0.68773 -0.73687 0.34336 -0.11709 0.03959 -0.74074 1.00114 -0.04879 -0.68127 0.03265 -0.11961 0.29220 -0.92745 0.82768 -0.24286 0.26243 -0.17029 -0.09820 -1.85429 -0.59703 -0.62261 0.28496 1.65819 -0.40188 -0.50274 0.29981 -0.09020 0.58293 0.27622 0.21630 -0.35064 -0.47269 -1.28571 0.09723 1.29118 0.17860 2.13553 -1.88108 -1.30208 -0.21163 0.01033 -1.23898 0.38998 -1.45250 -0.53528 0.98400 1.53722 -0.38529 -0.16480 0.02740 -0.01733 0.01024 -0.02317 0.01594 0.01558 -0.02032 -0.04050 -0.09438 -0.05541 0.09818 -0.02396 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15904 0.83112 0.81460 0.69569 0.84453 1.00233 1.25972 0.06632 0.04223 0.41526 1.15917 0.83094 0.84142 0.66743 0.91675 1.04459 1.14245 0.12254 0.08472 0.39775 1.15976 0.83027 0.88328 0.74925 0.92765 1.07568 0.91754 -0.01807 0.25977 0.28295 1.15994 0.83003 0.90610 0.77626 1.08018 0.90096 0.88917 0.20792 0.05241 0.27837 1.15998 0.83004 0.90826 0.78690 1.09029 0.89488 0.87633 0.20007 0.03219 0.28604 1.17423 0.81425 0.73446 0.61522 0.88546 0.82044 0.96741 0.07536 0.09233 0.20638 1.17420 0.81424 0.72336 0.62251 0.86119 0.91359 0.92184 0.08880 0.15089 0.17598 1.17436 0.81418 0.77693 0.28494 0.92190 0.84209 0.81897 0.02246 -0.02638 0.19151 1.17425 0.81424 0.73214 0.63109 0.91061 0.82599 0.93251 0.18204 0.11215 0.19047 1.17425 0.81397 0.78287 0.21022 0.85998 0.89030 0.88481 0.05782 -0.10295 0.20106 1.17440 0.81406 0.76071 0.51348 0.93062 0.92278 0.75789 -0.00390 0.16068 0.22332 1.17430 0.81409 0.75641 0.49384 0.95955 0.93240 0.76919 0.01515 0.11821 0.22474 1.17426 0.81416 0.77866 0.38715 0.84350 0.92157 0.87320 0.11892 0.11787 0.21866 0.51818 0.23521 0.51657 0.23942 0.51465 0.25868 0.51439 0.24214 0.51883 0.23832 0.51634 0.26191 0.51107 0.20754 0.51239 0.21803 0.51208 0.22045 -5.2537 -2.6280 -0.0788 5.8749 -97.0147 -67.2630 -75.7966 11.8585 -0.0710 -0.8156 -16.9899 12.7617 4.2282 11.8585 -0.0710 -0.8156 -82.8866 10.5175 0.7754 9.9350 -5.4870 -1.6015 2.8689 -1.1300 -1.6829 1.0274 -2245.4093 -713.4745 -107.9121 90.0549 0.3493 17.2754 -7.2817 -1.1326 0.6247 -501.2182 -345.6578 -163.7599 -2.0106 0.4261 -2.4257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402330 0.000000 2.422623 3.674251 0.000000 3.593165 2.255920 5.532470 0.000000 3.617424 2.242172 5.904837 1.413754 0.000000 1.476258 2.460249 2.967862 4.696369 4.322459 0.000000 2.463157 3.742712 2.520415 5.970737 5.763278 1.543193 0.000000 1.432170 2.449500 1.318540 4.215492 4.644517 2.554529 2.799137 0.000000 2.793721 4.193366 1.481796 6.329213 6.392793 2.534027 1.546383 2.395451 0.000000 2.464034 1.402654 4.190397 1.364215 2.234756 3.775006 4.882662 2.873276 5.079145 0.000000 2.467436 2.782755 2.417467 3.743211 4.595850 3.852152 4.231825 1.469849 3.767614 2.424201 0.000000 2.860951 2.447526 3.680908 2.560746 3.658628 4.328973 5.075225 2.499996 4.894908 1.439856 1.373605 0.000000 2.534654 1.386625 4.939239 2.244009 1.361383 3.002276 4.484669 3.787841 5.215164 2.233527 4.145069 3.592983 0.000000 2.126366 2.888291 3.522660 5.023828 4.499617 1.108943 2.198586 3.186092 2.923684 4.225574 4.456232 4.875611 3.170702 0.000000 2.112083 2.606972 3.889606 4.638655 4.049592 1.107719 2.184792 3.342447 3.483832 3.942298 4.472048 4.722872 2.746431 1.793090 0.000000 3.405778 4.596479 3.476054 6.837382 6.460724 2.171264 1.104567 3.860819 2.202622 5.835277 5.312004 6.131348 5.124946 2.444079 2.593068 0.000000 2.825409 3.989012 2.796342 6.083043 5.955075 2.176305 1.105397 3.025736 2.173553 4.999777 4.291825 5.116148 4.763190 3.092288 2.424341 1.786594 0.000000 3.819495 5.218374 2.102664 7.321823 7.428922 3.497714 2.191039 3.258085 1.103774 6.041813 4.496011 5.723433 6.256274 3.915246 4.331880 2.560493 2.498213 0.000000 3.160039 4.477222 2.123875 6.596676 6.585794 2.821673 2.189467 2.906278 1.111557 5.405021 4.234719 5.296601 5.394943 2.774985 3.872018 2.519210 3.094242 1.776885 0.000000 3.426029 3.872718 2.589417 4.697421 5.647590 4.704762 4.808497 2.164626 4.066221 3.437228 1.091849 2.164762 5.236787 5.307713 5.391263 5.876742 4.808808 4.584410 4.551975 0.000000 3.952147 3.425465 4.583245 2.868266 4.186013 5.418006 6.137579 3.503623 5.886430 2.180300 2.168496 1.091908 4.413323 5.951112 5.772186 7.204929 6.123310 6.655012 6.284870 2.549563 0.000000 2.935656 2.201047 5.322288 3.292716 2.175205 2.851126 4.360024 4.334462 5.297071 3.284226 4.961725 4.585170 1.084733 2.816869 2.395691 4.782640 4.721923 6.319222 5.399092 6.043135 5.460969 0.000000 1.7481654 0.6638326 0.4912595 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4420 LenP2D= 15778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.55D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -582.895717367069 -582.196177417313 0.699539949757 -582.799071358189 -0.602893940876 -583.129829741903 -0.330758383715 -583.125863759819 0.003965982084 -583.145334985102 -0.019471225283 -583.146158992779 -0.000824007677 -583.146177088402 -0.000018095623 -583.146190769835 -0.000013681433 -583.146330747969 -0.000139978134 -583.146330267130 0.000000480838 -583.146331085453 -0.000000818322 -583.146331096310 -0.000000010857 -583.146331127291 -0.000000030981 -583.146331131905 -0.000000004614 -583.146331132087 -0.000000000183 -583.146331132089 -0.000000000002 -583.146331132104 -0.000000000014 -583.146331132 18 5.814731952430e+02 -2.930248357823e+03 9.789995079163e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532721. IVT= 86970 IEndB= 86970 NGot= 2818572288 MDV= 2757693468 LenX= 2757693468 LenY= 2757671123 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06698351e+00 -1.03394092e+00 -3.09989710e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012389801 0.006205060 -0.001807818 -0.007812603 -0.012724768 0.001951213 -0.018689221 0.002549524 0.003659980 0.045992808 0.016304027 -0.000128075 0.042896457 -0.011944255 0.001040038 -0.005222706 -0.007497862 0.001312498 -0.005150459 -0.004485398 -0.002406882 -0.003080832 0.044287542 -0.002519752 -0.005422019 0.004163423 -0.005745746 -0.023809757 0.012459294 -0.003666207 -0.021973006 -0.027450917 0.000376293 0.024928686 0.025870744 -0.002305802 -0.032015568 -0.034190843 0.001276891 0.000504055 -0.005321275 0.007515181 0.006964334 -0.002411848 -0.003898706 -0.001885413 -0.006284608 0.001001005 0.000256746 0.001232936 -0.005079570 -0.005960642 0.002718457 0.000063145 -0.001747337 -0.002349351 0.008723111 -0.008501229 0.000149653 0.000446054 0.006917061 0.002228237 -0.000160595 0.000420844 -0.003507773 0.000353743 0.045992808 0.014198908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.161158801849 -583.161254702645 -0.000095900796 -583.161250506931 0.000004195714 -583.161256321696 -0.000005814765 -583.161354692110 -0.000098370414 -583.161354143512 0.000000548598 -583.161354877359 -0.000000733846 -583.161354916936 -0.000000039577 -583.161354963457 -0.000000046521 -583.161354967373 -0.000000003916 -583.161354967567 -0.000000000193 -583.161354967598 -0.000000000031 -583.161354967595 0.000000000003 -583.161354968 13 5.805509808992e+02 -2.904739843982e+03 9.668844368486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532721. IVT= 86970 IEndB= 86970 NGot= 2818572288 MDV= 2757693468 LenX= 2757693468 LenY= 2757671123 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -14.126826 -14.099766 -14.029773 -14.026896 -13.990692 -9.998087 -9.985339 -9.978892 -9.977679 -9.945420 -9.938997 -9.938063 -9.930950 -1.023460 -0.945592 -0.865437 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15915 0.83108 0.81486 0.73068 0.82757 0.98765 1.24716 0.07572 0.07684 0.42568 1.15925 0.83093 0.84084 0.69165 0.90672 1.03134 1.13048 0.14244 0.08765 0.39661 1.15978 0.83029 0.88294 0.75778 0.92352 1.06521 0.91854 -0.00668 0.26055 0.29096 1.16012 0.82988 0.91613 0.81680 1.05119 0.87560 0.87972 0.22127 0.06456 0.29077 1.16015 0.82991 0.91725 0.82603 1.05536 0.87921 0.86548 0.21254 0.05522 0.29638 1.17431 0.81425 0.73397 0.63427 0.88112 0.80065 0.95768 0.07894 0.08996 0.20062 1.17425 0.81426 0.72225 0.63671 0.85100 0.90570 0.91664 0.08779 0.14907 0.17910 1.17444 0.81414 0.78086 0.27604 0.91230 0.82643 0.81702 0.01220 -0.03441 0.19241 1.17430 0.81427 0.73142 0.64755 0.90394 0.81455 0.92463 0.17813 0.11040 0.18417 1.17435 0.81405 0.78034 0.26816 0.84081 0.87307 0.86987 0.04056 -0.11020 0.21246 1.17439 0.81410 0.75927 0.52626 0.92326 0.92873 0.75858 -0.01200 0.15563 0.23154 1.17436 0.81415 0.75593 0.52350 0.94177 0.91985 0.76134 0.02081 0.10217 0.22767 1.17435 0.81422 0.77909 0.40107 0.82562 0.90617 0.86434 0.09854 0.10923 0.23371 0.51307 0.24519 0.51253 0.24849 0.51084 0.26687 0.51136 0.24956 0.51479 0.24338 0.50986 0.27335 0.50800 0.22002 0.50780 0.22495 0.50848 0.22226 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 N N N N N C C C C C C C C H H H H H H H H H -0.176384 -0.217910 -0.082892 -0.106032 -0.097513 -0.365771 -0.436774 0.228555 -0.483364 0.236536 -0.259741 -0.241569 -0.206343 0.241744 0.238974 0.222283 0.239080 0.241834 0.216790 0.271982 0.267250 0.269265 0.00000 -2.09512944e+00 -9.82413357e-01 -3.18451684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3253 -2.4970 -0.0809 5.8822 -97.2457 -67.2925 -76.4495 12.3316 0.0143 -1.0689 -16.9164 13.0367 3.8797 12.3316 0.0143 -1.0689 -87.8592 8.7905 -0.6411 10.6254 -4.4478 -1.1870 2.0787 -1.4890 -1.6538 0.7026 -2323.8129 -735.0191 -111.4150 105.3272 0.7425 27.8990 -9.1204 -0.2015 3.2727 -516.1035 -359.4310 -167.8257 -2.0259 0.2311 0.1393 0 -583.161355 6.001E-9 1.711E-4 -12.5769651,9.6924876,2.8844775,9.1682378,0.0106087,-0.794703 C01 [X(C8H9N5)] -2.0951294 -0.9824134 -0.0318452 @ -0.000221014 0.000498130 -0.000017634 -0.000321570 -0.000029754 -0.000024247 -0.000313626 0.000491876 -0.000022955 0.000084417 0.000188565 0.000036122 -0.000062844 -0.000170376 -0.000035666 -0.000083697 -0.000110083 0.000022439 -0.000083601 -0.000023869 -0.000016499 0.000607867 -0.000381260 -0.000013989 -0.000092586 -0.000274695 -0.000008146 0.000203180 0.000052766 -0.000050297 0.000001370 -0.000288006 -0.000001565 -0.000056750 0.000308214 -0.000025352 0.000349602 -0.000290874 0.000101987 0.000001333 -0.000026796 0.000043418 0.000043550 0.000013633 -0.000005986 0.000047472 -0.000048820 0.000013451 0.000017475 0.000020618 -0.000023335 0.000031061 0.000070383 0.000004535 0.000024735 -0.000003579 0.000049833 -0.000111759 0.000013905 0.000000205 0.000009032 -0.000017218 -0.000008110 -0.000073646 0.000007238 -0.000018211 166.11909999999995 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000158984 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11909999999995 0 1 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-809.inp" -scrdir="/scratch/" chk=000158984-Freq.chk nprocshared=12 mem=21GB #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 000158984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 (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| 0.000492 0.000161 0.003637 0.001162 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.098813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.1430495869 148 348 148 46 46 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 22 22 22 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 0 166.11909999999995 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.402330 0.000000 2.422623 3.674250 0.000000 3.593164 2.255919 5.532470 0.000000 3.617424 2.242173 5.904837 1.413754 0.000000 1.476259 2.460249 2.967862 4.696368 4.322459 0.000000 2.463158 3.742713 2.520415 5.970737 5.763278 1.543194 0.000000 1.432170 2.449500 1.318540 4.215492 4.644518 2.554529 2.799136 0.000000 2.793721 4.193366 1.481796 6.329213 6.392794 2.534027 1.546383 2.395451 0.000000 2.464034 1.402654 4.190397 1.364215 2.234756 3.775006 4.882662 2.873277 5.079145 0.000000 2.467436 2.782756 2.417467 3.743212 4.595851 3.852153 4.231826 1.469849 3.767614 2.424202 0.000000 2.860951 2.447526 3.680908 2.560746 3.658628 4.328974 5.075225 2.499997 4.894909 1.439856 1.373606 0.000000 2.534654 1.386626 4.939239 2.244008 1.361383 3.002276 4.484670 3.787841 5.215164 2.233527 4.145070 3.592983 0.000000 2.126366 2.888290 3.522660 5.023827 4.499617 1.108943 2.198586 3.186092 2.923684 4.225574 4.456232 4.875611 3.170702 0.000000 2.112083 2.606973 3.889605 4.638655 4.049592 1.107718 2.184792 3.342446 3.483831 3.942298 4.472048 4.722872 2.746431 1.793089 0.000000 3.405778 4.596479 3.476053 6.837382 6.460724 2.171264 1.104566 3.860818 2.202621 5.835277 5.312003 6.131348 5.124947 2.444080 2.593068 0.000000 2.825409 3.989012 2.796341 6.083043 5.955075 2.176306 1.105397 3.025735 2.173554 4.999777 4.291825 5.116148 4.763190 3.092289 2.424340 1.786594 0.000000 3.819496 5.218373 2.102664 7.321822 7.428922 3.497714 2.191039 3.258084 1.103774 6.041813 4.496010 5.723433 6.256274 3.915246 4.331880 2.560493 2.498213 0.000000 3.160039 4.477222 2.123875 6.596676 6.585795 2.821673 2.189467 2.906278 1.111556 5.405022 4.234719 5.296601 5.394944 2.774986 3.872018 2.519210 3.094242 1.776884 0.000000 3.426029 3.872718 2.589417 4.697421 5.647591 4.704762 4.808497 2.164627 4.066221 3.437229 1.091849 2.164763 5.236788 5.307713 5.391262 5.876742 4.808807 4.584409 4.551975 0.000000 3.952146 3.425465 4.583245 2.868266 4.186013 5.418006 6.137579 3.503623 5.886430 2.180300 2.168496 1.091907 4.413323 5.951111 5.772185 7.204928 6.123309 6.655011 6.284870 2.549563 0.000000 2.935655 2.201047 5.322287 3.292715 2.175205 2.851125 4.360024 4.334462 5.297071 3.284225 4.961726 4.585170 1.084733 2.816869 2.395691 4.782640 4.721923 6.319222 5.399092 6.043134 5.460969 0.000000 C8H9N5 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 0 166.11909999999995 AuxInfo=1/0/N:7,11,12,9,6,13,8,10,3,5,4,1,2/CRV:2.3,3.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:22NNN2N2N2CCC3CC3C3C3C3HHHHHHHHH/rB:s1;;;s4;s1;s6;s1s3;s3s7;s2s4;s8;s10s11;s2s5;s6;s6;s7;s7;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7481653 0.6638325 0.4912595 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= 4656 NPrTT= 24171 LenC2= 4420 LenP2D= 15778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.55D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -582.918217971702 -582.118456414163 0.799761557540 -582.771834778593 -0.653378364430 -583.143894268297 -0.372059489704 -583.134409390659 0.009484877638 -583.158753554116 -0.024344163457 -583.161199649704 -0.002446095588 -583.161216563063 -0.000016913358 -583.161253223333 -0.000036660270 -583.161253979639 -0.000000756307 -583.161344241610 -0.000090261970 -583.161344362363 -0.000000120753 -583.161344355169 0.000000007194 -583.161344438843 -0.000000083674 -583.161344458239 -0.000000019395 -583.161344459220 -0.000000000982 -583.161344459291 -0.000000000070 -583.161344459315 -0.000000000025 -583.161344459314 0.000000000001 -583.161344459 19 5.805510516802e+02 -2.904739928043e+03 9.668844823164e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532965. IVT= 87214 IEndB= 87214 NGot= 2818572288 MDV= 2757693224 LenX= 2757693224 LenY= 2757670879 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 5.61D+02 1.26D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 2.57D+02 2.56D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 1.07D+00 1.38D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 1.23D-03 3.35D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 2.84D-07 4.56D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 2.10D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 2.18D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.789 8.797 123.306 -3.216 2.585 61.154 405.433 56.672 247.263 -12.201 7.131 100.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742S Fri Sep 1 21:04:19 2017 -14.12683 -14.09976 -14.02977 -14.02690 -13.99069 -9.99808 -9.98534 -9.97889 -9.97768 -9.94542 -9.93900 -9.93806 -9.93095 -1.02346 -0.94559 -0.86544 -0.80213 -0.78444 -0.74708 -0.71976 -0.65464 -0.63019 -0.61014 -0.58264 -0.55604 -0.52521 -0.48792 -0.47557 -0.46082 -0.44994 -0.43993 -0.41984 -0.40794 -0.40109 -0.38447 -0.36429 -0.35895 -0.33715 -0.32651 -0.31271 -0.28048 -0.26786 -0.23066 -0.21884 -0.21117 -0.19579 -0.09562 -0.03981 -0.01560 0.02970 0.04977 0.05468 0.06942 0.08047 0.08780 0.09748 0.11058 0.11383 0.11790 0.12947 0.13498 0.15679 0.16103 0.16430 0.17414 0.18396 0.19434 0.20612 0.21978 0.23417 0.24459 0.25957 0.26526 0.27219 0.28106 0.28351 0.29008 0.30660 0.32617 0.33086 0.34919 0.35159 0.35536 0.36607 0.37028 0.37927 0.38254 0.40207 0.41070 0.42017 0.43963 0.45273 0.46194 0.46629 0.48279 0.50344 0.51171 0.52216 0.53891 0.57614 0.58152 0.60459 0.61892 0.63238 0.65798 0.69135 0.71776 0.73074 0.75725 0.78924 0.80683 0.83941 0.86087 0.87603 0.90778 0.91280 0.93922 0.95329 0.98304 0.99498 1.04079 1.05482 1.08578 1.12020 1.14105 1.15819 1.22825 1.26748 1.30422 1.34420 1.39205 1.43284 1.46268 1.47871 1.53179 22.30743 22.44428 22.48482 22.50662 22.55380 22.56409 22.61821 22.70204 31.38647 31.47718 31.49671 31.52336 31.56960 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 N N N N N C C C C C C C C H H H H H H H H H -0.176353 -0.217916 -0.082884 -0.106028 -0.097513 -0.365802 -0.436758 0.228541 -0.483413 0.236504 -0.259716 -0.241548 -0.206334 0.241749 0.238978 0.222285 0.239080 0.241842 0.216796 0.271977 0.267246 0.269266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N C C C C C C C C -0.176353 -0.217916 -0.082884 -0.106028 -0.097513 0.114925 0.024607 0.228541 -0.024775 0.236504 0.012262 0.025697 0.062933 0.00000 2.11999420e+00 -9.27372288e-01 3.96689293e-02 1.74789205e+02 8.79696415e+00 1.23305919e+02 -3.21551580e+00 2.58459887e+00 6.11537635e+01 -7.1790 -5.2158 -0.0004 0.0005 0.0007 8.5111 77.1120 95.7032 152.5387 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 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 77.0895 95.6996 152.5368 220.3394 253.2252 294.7095 311.4118 412.9610 429.6962 441.1051 475.0361 565.4627 592.9476 625.4663 639.2260 653.3590 703.0992 729.2220 787.6567 813.8668 855.3658 867.2867 878.4309 921.4682 952.0753 966.6319 970.4906 985.3928 1066.7619 1092.4633 1112.1686 1142.5805 1154.0862 1188.1272 1210.1992 1216.6101 1258.1279 1267.1467 1292.1276 1310.5456 1333.9746 1340.5837 1350.0090 1381.1295 1415.5344 1459.9636 1461.9698 1485.8579 1504.0190 1581.1396 1621.6000 2953.5933 2962.9875 3007.1757 3021.7755 3050.8987 3076.8506 3184.0149 3204.3773 3266.3420 2.9900 4.6892 4.4094 3.1961 4.3021 2.2857 6.0408 7.4501 3.6779 4.7816 3.7585 7.1643 2.8034 4.0249 6.3128 4.3003 2.4908 2.0491 4.6422 1.5913 3.8634 2.3899 1.3836 5.9606 3.1057 6.9140 1.2657 3.3420 1.9698 1.7291 2.0655 3.0986 2.0530 1.3669 1.7244 2.3079 2.0641 1.7166 2.5085 1.7678 1.5779 2.1865 1.4342 1.8214 4.5596 1.1816 1.0914 1.2561 3.0804 7.6109 7.6803 1.0689 1.0597 1.0731 1.0904 1.0925 1.1045 1.0883 1.0997 1.0995 0.0105 0.0253 0.0604 0.0914 0.1625 0.1170 0.3452 0.7486 0.4001 0.5482 0.4997 1.3497 0.5807 0.9277 1.5198 1.0816 0.7255 0.6420 1.6969 0.6210 1.6654 1.0591 0.6291 2.9820 1.6586 3.8063 0.7024 1.9119 1.3207 1.2159 1.5053 2.3834 1.6111 1.1368 1.4880 2.0126 1.9250 1.6239 2.4676 1.7889 1.6544 2.3152 1.5401 2.0470 5.3829 1.4839 1.3744 1.6339 4.1054 11.2106 11.8992 5.4939 5.4813 5.7177 5.8664 5.9913 6.1606 6.5003 6.6529 6.9112 4.1435 0.2170 1.3292 9.2170 4.2521 16.5702 0.9830 0.9215 2.5392 1.0112 1.2723 4.0753 0.5919 2.2394 3.9162 11.6531 6.2372 30.2103 2.9229 52.2511 6.2112 6.9852 1.0020 11.8713 12.9718 5.4267 0.1168 3.8194 10.0644 1.6580 4.0254 46.7386 7.6259 4.2701 0.4689 24.6551 22.7703 14.7954 31.9991 22.1006 6.2445 1.0321 12.3688 9.5384 1.7659 6.6029 11.5708 1.5157 52.9720 104.0574 58.2429 48.0326 40.1099 10.6984 32.1834 51.4175 32.7588 2.3642 1.1807 1.2111 7 7 7 7 7 6 6 6 6 6 6 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