Gaussian 09 GINC-KIMIK2069 CBGUSER 000219234 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.12976099999992 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16506.inp" -scrdir="/scratch/" chk=000219234.chk nprocshared=4 mem=3GB #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 000219234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 1 2 2 2 2 0 0 0 0 0 0 1 1 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 4 7 5 15 6 16 20 21 22 23 8 9 10 13 11 14 12 17 12 18 19 1.9324 1.79 1.7894 1.8499 1.4435 1.0476 1.4436 1.0472 1.0305 1.039 1.0305 1.0391 1.3975 1.3921 1.3972 1.0895 1.4039 1.0973 1.4019 1.0882 1.3954 1.0891 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 5 2 2 6 3 3 20 4 4 22 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 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 3 4 7 4 7 7 5 15 15 6 16 16 20 21 21 22 23 23 8 9 9 10 13 13 11 14 14 12 17 17 12 18 18 11 19 19 112.8442 112.5059 116.03 100.8356 106.4546 106.8667 102.9415 113.2889 108.0282 102.8951 113.4473 108.1407 107.8114 108.2708 104.0204 107.8408 108.2249 103.9986 120.2053 118.5695 121.2252 119.3398 122.255 118.4052 119.1861 121.9699 118.844 119.9839 120.1666 119.8495 120.103 119.6967 120.2003 120.1621 119.7694 120.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 15 15 2 2 16 16 2 2 9 9 2 2 8 8 7 7 13 13 7 7 14 14 8 8 17 17 9 9 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 15 5 15 5 15 6 16 6 16 6 16 8 9 8 9 8 9 20 21 20 21 22 23 22 23 10 13 10 13 11 14 11 14 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 52.0635 168.4632 172.2973 -71.303 -76.3221 40.0775 -54.2776 -170.858 -174.7528 68.6669 74.1843 -42.3961 178.3729 -1.7077 -55.1325 124.7869 51.9878 -128.0928 173.6875 -74.347 53.5945 165.5599 -173.6152 74.4523 -53.313 -165.2454 179.8981 -0.1508 -0.0191 179.932 -179.8862 0.1271 0.0323 -179.9544 -0.0013 179.9711 -179.9543 0.0181 -0.0251 179.9962 179.962 -0.0167 0.0081 179.9941 -179.9644 0.0216 0.0052 -179.9808 179.9838 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 25483 LenC2= 4914 LenP2D= 15903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.57D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00359 0.00554 0.00820 0.00979 0.01192 0.01515 0.01656 0.02082 0.02089 0.02106 0.02111 0.02128 0.02132 0.02169 0.02194 0.03643 0.03858 0.06910 0.07437 0.08784 0.11195 0.12460 0.13346 0.14897 0.15618 0.15983 0.16000 0.16008 0.16018 0.16522 0.16733 0.18598 0.19612 0.20794 0.21990 0.22073 0.22798 0.23425 0.24366 0.25311 0.26249 0.29560 0.31437 0.34010 0.34838 0.34918 0.34975 0.35071 0.39773 0.40740 0.41245 0.41511 0.41619 0.42178 0.42435 0.42676 0.43484 0.45655 0.46036 0.46319 0.47785 0.53124 RFO step: Lambda=-4.33355035D-08. 1 2 0.00042067 0.00000035 0.00000033 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.97018 3.38934 3.37208 3.51096 2.68513 1.94026 2.67670 1.94023 1.93754 1.95332 1.95281 1.93827 2.67475 2.67351 2.67076 2.07015 2.66928 2.07217 2.67335 2.06995 2.67475 2.06982 2.07068 2.00324 1.96113 2.02604 1.74880 1.80501 1.89341 2.08250 1.99541 1.96126 2.11257 1.96798 1.98696 1.94766 1.97746 1.96689 1.97219 1.94585 1.96326 2.08924 2.08454 2.10938 2.08353 2.08890 2.11049 2.08394 2.08469 2.11434 2.09613 2.09092 2.09611 2.09632 2.09065 2.09620 2.09694 2.09299 2.09321 -0.47857 1.91492 1.62607 -2.26363 -2.70289 -0.30940 -0.40083 2.03963 -2.53551 -0.09505 1.86297 -1.97975 2.72999 -0.41960 -1.34324 1.79035 0.50271 -2.64689 -1.49959 0.74280 2.37661 -1.66419 0.71261 -1.51883 -1.72090 2.33085 3.11675 -0.04958 -0.01673 3.10013 -3.11891 0.04464 0.01458 -3.10505 0.00621 3.14132 -3.11034 0.02477 -0.00191 -3.13876 3.11734 -0.01951 0.00626 3.13735 -3.12883 0.00225 -0.00843 -3.13952 3.12840 -0.00269 -0.00001 0.00001 -0.00003 -0.00004 -0.00008 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00018 0.00000 0.00007 0.00002 0.00010 0.00001 -0.00002 0.00001 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00008 -0.00004 0.00003 0.00020 0.00003 -0.00017 -0.00004 -0.00001 0.00006 0.00020 0.00001 -0.00004 0.00004 0.00009 -0.00023 -0.00006 -0.00010 0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00013 -0.00041 -0.00026 -0.00054 -0.00016 -0.00044 -0.00003 0.00035 0.00011 0.00049 -0.00012 0.00025 -0.00010 0.00000 -0.00010 -0.00001 0.00002 0.00011 -0.00015 -0.00003 0.00013 0.00026 -0.00009 0.00029 -0.00055 -0.00017 0.00011 0.00011 0.00001 0.00001 -0.00010 -0.00007 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00022 -0.00006 -0.00019 -0.00003 -0.00004 -0.00007 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00019 0.00003 0.00009 -0.00008 0.00020 0.00003 0.00012 0.00009 0.00022 0.00057 0.00036 -0.00004 -0.00016 -0.00008 0.00004 -0.00002 0.00007 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00033 -0.00019 0.00015 0.00003 0.00037 -0.00036 0.00139 -0.00030 0.00145 -0.00031 0.00144 -0.00028 -0.00032 -0.00036 -0.00040 -0.00022 -0.00026 0.00039 0.00011 0.00005 -0.00024 0.00076 0.00066 -0.00108 -0.00118 0.00001 0.00006 0.00004 0.00010 0.00001 -0.00007 -0.00003 -0.00011 -0.00001 0.00004 -0.00007 -0.00002 -0.00001 0.00002 0.00006 0.00010 -0.00003 0.00007 -0.00008 0.00002 0.00004 -0.00006 0.00001 -0.00009 0.00006 -0.00003 -0.00039 -0.00005 -0.00012 -0.00001 0.00007 -0.00006 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00012 -0.00027 -0.00002 0.00012 0.00011 0.00023 -0.00014 0.00007 0.00008 0.00027 0.00077 0.00036 -0.00008 -0.00013 0.00001 -0.00019 -0.00008 -0.00004 0.00008 -0.00009 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00014 -0.00008 -0.00045 -0.00039 -0.00013 -0.00007 -0.00039 0.00173 -0.00019 0.00194 -0.00043 0.00169 -0.00037 -0.00032 -0.00046 -0.00040 -0.00020 -0.00014 0.00024 0.00008 0.00018 0.00002 0.00067 0.00094 -0.00163 -0.00135 0.00011 0.00017 0.00006 0.00011 -0.00009 -0.00013 -0.00004 -0.00008 -0.00003 0.00003 -0.00009 -0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00001 0.00007 -0.00007 0.00001 0.00004 -0.00005 0.00002 -0.00007 3.97024 3.38931 3.37168 3.51090 2.68501 1.94024 2.67677 1.94016 1.93754 1.95334 1.95283 1.93829 2.67473 2.67351 2.67075 2.07015 2.66928 2.07217 2.67334 2.06995 2.67474 2.06982 2.07068 2.00312 1.96086 2.02603 1.74892 1.80512 1.89365 2.08236 1.99548 1.96134 2.11284 1.96874 1.98733 1.94758 1.97733 1.96690 1.97200 1.94577 1.96322 2.08932 2.08445 2.10939 2.08351 2.08891 2.11050 2.08395 2.08467 2.11435 2.09615 2.09091 2.09611 2.09630 2.09068 2.09620 2.09695 2.09299 2.09321 -0.47871 1.91483 1.62562 -2.26402 -2.70302 -0.30947 -0.40122 2.04137 -2.53570 -0.09312 1.86254 -1.97806 2.72962 -0.41992 -1.34370 1.78994 0.50251 -2.64703 -1.49935 0.74288 2.37679 -1.66417 0.71328 -1.51789 -1.72253 2.32949 3.11686 -0.04941 -0.01667 3.10025 -3.11900 0.04450 0.01455 -3.10513 0.00617 3.14135 -3.11043 0.02474 -0.00193 -3.13875 3.11737 -0.01945 0.00625 3.13742 -3.12890 0.00227 -0.00840 -3.13957 3.12841 -0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.001728 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.794044e-08 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 4 7 5 15 6 16 20 21 22 23 8 9 10 13 11 14 12 17 12 18 19 2.1009 1.7936 1.7844 1.8579 1.4209 1.0267 1.4164 1.0267 1.0253 1.0337 1.0334 1.0257 1.4154 1.4148 1.4133 1.0955 1.4125 1.0965 1.4147 1.0954 1.4154 1.0953 1.0958 -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 = 0.0|-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 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 1 1 1 3 3 4 2 2 5 2 2 6 3 3 20 4 4 22 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 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 3 4 7 4 7 7 5 15 15 6 16 16 20 21 21 22 23 23 8 9 9 10 13 13 11 14 14 12 17 17 12 18 18 11 19 19 114.7774 112.3643 116.0837 100.1989 103.4193 108.4846 119.3182 114.3285 112.372 121.0413 112.7567 113.8447 111.5924 113.2999 112.6947 112.9981 111.4891 112.4866 119.7045 119.4356 120.8583 119.3773 119.685 120.9222 119.4011 119.444 121.1427 120.0997 119.8008 120.0985 120.1104 119.7856 120.1034 120.1457 119.9195 119.9321 -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 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 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 15 15 2 2 16 16 2 2 9 9 2 2 8 8 7 7 13 13 7 7 14 14 8 8 17 17 9 9 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 15 5 15 5 15 6 16 6 16 6 16 8 9 8 9 8 9 20 21 20 21 22 23 22 23 10 13 10 13 11 14 11 14 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 -27.4201 109.7166 93.1667 -129.6965 -154.8642 -17.7274 -22.9657 116.8624 -145.2742 -5.4461 106.7405 -113.4313 156.4171 -24.0414 -76.9623 102.5793 28.8031 -151.6554 -85.9201 42.5591 136.1697 -95.3511 40.8296 -87.0226 -98.6002 133.5476 178.5764 -2.8405 -0.9585 177.6246 -178.7005 2.5574 0.8356 -177.9065 0.3556 179.9843 -178.2095 1.4192 -0.1096 -179.8377 178.6105 -1.1176 0.3588 179.7568 -179.2688 0.1292 -0.4833 -179.8812 179.2439 -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 0 191.12976099999992 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.932447 0.000000 3.102276 1.789972 0.000000 3.095702 1.789366 2.758637 0.000000 3.204633 2.538720 1.443521 3.996128 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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 H 1S|2S|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|23 H 1S|2S 0.74107 1.22733 0.97757 1.00947 1.06478 0.93683 1.80185 1.80368 1.79153 0.21075 0.21077 0.21222 0.73965 0.75578 0.61478 0.76341 0.88015 0.46314 0.74226 1.22725 0.95506 1.02457 0.97768 0.64162 1.83246 1.82895 1.83200 0.16369 0.16622 0.16309 0.61502 0.54685 0.61633 0.41871 0.39896 0.39083 1.15961 0.83068 0.84721 0.88357 1.18628 0.85606 0.92340 0.48550 0.13284 0.20019 1.15961 0.83067 0.84765 0.88377 1.18894 0.87733 0.89895 0.49118 0.16559 0.15997 1.15955 0.83082 0.86018 0.82005 1.18356 0.83190 0.98445 0.50912 0.12234 0.23221 1.15955 0.83082 0.85998 0.82039 1.18858 0.87889 0.93273 0.51607 0.14962 0.19799 1.17434 0.81397 0.73997 0.54783 0.88865 0.80286 0.93084 -0.11167 0.18688 -0.15817 1.17435 0.81404 0.75324 0.52043 0.92648 0.77873 0.92751 0.03083 0.24865 0.16039 1.17439 0.81401 0.75719 0.54674 0.92930 0.74413 0.94208 0.04790 0.21352 0.15928 1.17439 0.81411 0.75640 0.50947 0.92251 0.76425 0.93347 0.02633 0.23463 0.10217 1.17440 0.81411 0.75835 0.50652 0.92426 0.75631 0.93657 -0.00355 0.23696 0.11212 1.17440 0.81413 0.75839 0.51643 0.94761 0.75426 0.91359 0.14931 0.22805 -0.02487 0.52172 0.25687 0.50836 0.21636 0.49380 0.21067 0.49399 0.21202 0.51928 0.24611 0.51828 0.24423 0.51821 0.24592 0.50528 0.21205 0.49305 0.19294 0.50524 0.21201 0.49301 0.19280 -2.6051 0.5463 -3.5850 4.4651 -87.6491 -77.4930 -79.4997 0.3468 -1.8063 0.1519 -6.1018 4.0543 2.0475 0.3468 -1.8063 0.1519 -123.6292 10.8106 -21.1776 27.6460 -0.1215 8.3825 -37.7452 -1.7948 -19.8970 10.2673 -2035.7126 -587.1685 -619.2460 3.4061 0.6312 16.3636 17.2793 -46.6026 -3.3554 -415.7102 -462.8395 -216.2889 6.1918 -26.0697 2.2008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.12976099999992 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.100926 0.000000 3.284685 1.793560 0.000000 3.232796 1.784427 2.744891 0.000000 3.511928 2.780579 1.420909 3.567807 0.000000 3.448142 2.792347 4.016566 1.416449 4.608414 0.000000 3.361285 1.857919 2.866253 2.956060 4.169415 3.929850 0.000000 4.632043 2.839271 3.527204 3.239610 4.939254 4.255988 1.415415 0.000000 3.594619 2.834952 3.783598 4.216695 4.917687 5.017098 1.414762 2.461535 0.000000 5.770227 4.155938 4.767597 4.623578 6.179450 5.537671 2.442020 1.413303 2.834503 0.000000 4.978021 4.152343 4.959911 5.350351 6.162609 6.138410 2.441079 2.834287 1.412523 2.452727 0.000000 5.912954 4.674856 5.365301 5.516637 6.704418 6.359921 2.817140 2.450329 2.450429 1.414674 1.415416 0.000000 4.927650 2.954373 3.473204 2.767730 4.843763 3.824057 2.176979 1.095477 3.448483 2.188310 3.929331 3.448685 0.000000 3.033364 2.943084 3.915022 4.526757 4.798823 5.201909 2.174665 3.447957 1.096545 3.930676 2.190827 3.451385 4.342409 0.000000 3.912754 2.405898 1.026740 3.531591 2.045422 4.863514 2.816156 3.379013 3.550882 4.414913 4.548174 4.909078 3.495526 3.778645 0.000000 3.901267 2.378179 2.632625 1.026724 3.284296 2.058232 3.606183 3.722273 4.928774 5.106246 6.038710 6.112328 3.054372 5.264108 3.455307 0.000000 6.743165 5.015390 5.506766 5.203063 6.924648 6.088846 3.435518 2.176241 3.929852 1.095371 3.445364 2.180675 2.520757 5.025954 5.148048 5.574858 0.000000 5.510730 5.010184 5.800420 6.318960 6.898208 7.036663 3.434350 3.929559 2.175319 3.445214 1.095302 2.181340 5.024507 2.523819 5.350095 7.036523 4.350363 0.000000 6.960817 5.770595 6.409310 6.569513 7.743605 7.379600 3.912899 3.442152 3.442181 2.179073 2.179876 1.095759 4.354848 4.358025 5.889027 7.149998 2.510537 2.511535 0.000000 3.946271 3.210251 2.035309 3.481088 1.025302 4.395982 4.765662 5.394064 5.675956 6.708396 6.936408 7.381153 5.102877 5.610813 2.812138 2.974666 7.368700 7.734292 8.433920 0.000000 2.979772 2.914273 2.061384 3.952131 1.033650 4.799892 4.369590 5.369752 4.886410 6.583762 6.197464 6.936308 5.422863 4.539193 2.627118 3.875314 7.430918 6.816472 7.980665 1.713904 0.000000 2.912354 2.924202 4.178159 2.053770 4.521836 1.033383 4.306159 4.907358 5.211783 6.197894 6.439210 6.863529 4.625687 5.178096 5.089822 2.655238 6.858942 7.242485 7.905823 4.317072 4.505201 0.000000 3.871650 3.233192 4.670149 2.030463 5.434660 1.025687 3.926130 4.114073 4.929146 5.242224 5.899517 6.035403 3.749800 5.202181 5.404032 2.810630 5.743062 6.780175 6.991511 5.321199 5.605859 1.711925 0.000000 1.0456221 0.4540957 0.4367496 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= 157 157 157 157 157 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 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 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 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 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 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 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 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= 25483 LenC2= 4849 LenP2D= 15587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.08D-03 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1192.41129751700 -1192.47501103806 -0.063713521065 -1192.64732998783 -0.172318949771 -1192.63945371260 0.007876275231 -1192.66199133048 -0.022537617876 -1192.66447805817 -0.002486727694 -1192.66452496082 -0.000046902649 -1192.66453059062 -0.000005629801 -1192.66467433199 -0.000143741371 -1192.66467436241 -0.000000030420 -1192.66467459253 -0.000000230115 -1192.66467474625 -0.000000153721 -1192.66467476429 -0.000000018038 -1192.66467476493 -0.000000000644 -1192.66467476497 -0.000000000035 -1192.66467476502 -0.000000000055 -1192.66467476500 0.000000000022 -1192.66467476 17 1.189154679006e+03 -4.680056323759e+03 1.365344788787e+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= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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. -1.02491169e+00 2.14948134e-01 -1.41045530e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 15 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.034583046 -0.009222869 0.060437295 -0.032433084 0.010065887 -0.064406837 0.004969541 0.021658024 -0.017869326 0.005157407 -0.016261582 -0.023008441 0.003807663 -0.046547849 0.009744894 0.003179816 0.041816094 0.022706447 0.013733069 -0.000515155 0.005255122 -0.001891486 0.001012918 -0.006477803 -0.005405980 -0.002615895 0.014432649 -0.005899139 0.001208208 -0.006801981 -0.000343458 -0.001706828 0.009355216 -0.011743152 0.000419338 -0.001835058 0.004440061 0.000952189 -0.005065745 0.003704044 0.000736154 -0.003761720 0.004288606 0.002740737 0.008956184 0.003991993 -0.005138352 0.007688358 -0.002563299 0.000796330 -0.004339095 -0.002197018 -0.000663541 0.003688660 -0.004090085 0.000025645 0.000105010 -0.004536755 -0.001707513 -0.004836097 -0.003160979 0.007255738 0.001260157 -0.004447787 0.002992398 -0.004261603 -0.003143025 -0.007300078 -0.000966289 0.064406837 0.016064674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.73200289272 -1192.73204496826 -0.000042075541 -1192.73204392630 0.000001041962 -1192.73204548149 -0.000001555191 -1192.73204550118 -0.000000019684 -1192.73204551280 -0.000000011622 -1192.73204551330 -0.000000000497 -1192.73204551336 -0.000000000062 -1192.73204551333 0.000000000025 -1192.73204551 9 1.188372751455e+03 -4.619784358068e+03 1.335440919824e+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= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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 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 -88.038778 -76.452053 -14.038031 -14.030906 -14.020916 -14.015021 -9.938742 -9.929010 -9.927480 -9.927193 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0.823353 0.836678 0.887727 0.894290 0.914332 0.923094 0.935007 0.941109 0.979085 0.983509 0.992399 1.010380 1.026415 1.082664 1.114434 1.161878 1.238522 1.273593 1.290773 1.317319 1.358101 1.467598 4.699425 4.729808 4.753698 5.163167 5.178068 5.236768 6.344779 7.319516 22.295284 22.526745 22.535209 22.623636 22.654123 22.754902 31.359182 31.395784 31.438886 31.452003 166.727424 191.516576 121.096466 106.132057 22.049885 22.049580 22.050708 22.050785 15.954365 15.955031 15.955049 15.956176 15.955975 15.955990 18.393266 15.602863 17.449596 17.469117 17.469980 14.667308 14.670152 14.670388 1.936889 1.991684 1.510405 1.897735 1.643499 1.713974 1.974195 2.088983 1.747700 1.528612 1.848985 1.149608 1.442520 1.462735 1.404969 1.429223 1.660136 1.481376 1.411995 1.412827 1.205264 1.253375 1.554791 1.402007 1.667779 1.232966 1.161206 1.674255 1.777851 1.717074 1.733661 1.749703 1.763659 1.508781 1.388751 2.783396 1.963166 2.418491 1.926810 1.478987 1.406428 1.532007 1.594823 1.340707 1.183377 1.481593 1.226232 1.428137 1.499555 1.418648 1.663446 1.704540 2.092053 0.972728 1.374898 1.366216 1.240139 1.311508 1.403558 1.463658 1.549987 1.519435 1.913963 1.616818 1.635147 1.816753 1.760823 2.104458 2.012235 2.199027 2.025350 2.295223 1.959914 2.180733 1.998313 1.977368 2.086659 2.251097 1.955731 2.547878 2.370090 2.150826 2.091434 2.160283 2.486100 2.066871 2.849534 2.556192 2.512142 2.065538 2.300884 2.386166 2.795759 2.624707 2.407742 2.406745 2.533933 2.652849 2.882227 3.051996 3.022111 2.920581 2.987722 2.897117 2.876616 2.995034 2.919568 3.006784 3.078122 3.374677 2.882666 2.607974 2.723808 3.407107 3.033205 3.113804 3.573288 2.902913 11.674534 11.714614 11.493870 13.841872 13.845352 13.645641 25.482804 29.557131 57.408092 57.407684 57.406270 57.393529 57.395238 57.381506 80.096281 80.093691 80.052018 80.053241 431.526100 494.991672 1.188372751455D+03 PT4683S 2017-11-28T06:06:05.000+01:00 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 S P 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0.17072 -0.00290 0.03689 -0.97001 0.64079 -0.01809 -0.40141 -1.39148 -0.43236 0.45487 -0.50592 0.27736 0.23137 -0.31143 0.00936 -0.03598 0.11029 0.08755 -0.05042 0.12894 -0.06669 -0.04462 -0.01662 -0.06138 -0.04680 0.02794 0.02004 0.00616 -0.04385 0.01201 -0.00164 -0.01903 -0.00245 0.00923 -0.01496 -0.00318 0.04799 -0.08474 0.02250 0.02335 -0.00896 0.00176 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|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|23 H 1S|2S 0.74110 1.22727 0.97838 1.00977 1.06418 0.93009 1.80036 1.80396 1.78929 0.21189 0.21168 0.21342 0.70610 0.74660 0.56755 0.81670 0.94967 0.52358 0.74229 1.22723 0.95526 1.02579 0.98684 0.58942 1.83185 1.82849 1.82997 0.16444 0.16659 0.16430 0.59287 0.53494 0.57614 0.42824 0.37816 0.40512 1.15939 0.83111 0.82425 0.81501 0.88603 0.98120 1.15138 0.16583 0.31569 0.47306 1.15935 0.83116 0.82032 0.80958 1.15094 0.92051 0.96100 0.46176 0.21615 0.25099 1.15938 0.83113 0.84691 0.75486 0.86436 1.14241 1.02976 0.13986 0.47444 0.25063 1.15938 0.83114 0.84656 0.75395 1.02101 0.90178 1.11548 0.29556 0.19575 0.37924 1.17438 0.81402 0.73698 0.59163 0.86884 0.82713 0.90748 -0.05589 0.21737 -0.05018 1.17442 0.81404 0.75681 0.54503 0.92130 0.77953 0.90185 -0.01671 0.21131 0.18935 1.17442 0.81403 0.75691 0.54974 0.92381 0.77182 0.90411 0.02749 0.21908 0.16560 1.17442 0.81415 0.75668 0.51938 0.91570 0.78627 0.90033 0.01192 0.21952 0.11392 1.17442 0.81415 0.75750 0.51793 0.91514 0.78300 0.90401 0.00345 0.21292 0.12642 1.17444 0.81416 0.75900 0.53158 0.94389 0.77026 0.88026 0.14492 0.19230 0.01214 0.51157 0.21504 0.50886 0.20972 0.49071 0.16307 0.48911 0.16607 0.51489 0.24862 0.51465 0.24844 0.51499 0.24976 0.50087 0.19977 0.49051 0.20688 0.49105 0.20906 0.50077 0.19781 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 S P N N N N C C C C C C H H H H H H H H H H H -0.291610 0.572054 -0.602963 -0.581754 -0.493743 -0.499838 -0.031771 -0.276928 -0.307030 -0.212290 -0.208929 -0.222963 0.273395 0.281417 0.346212 0.344817 0.236492 0.236914 0.235245 0.299356 0.302609 0.299886 0.301421 0.00000 -1.05785819e+00 5.63880102e-02 -6.27948209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6888 0.1433 -1.5961 3.1301 -76.6884 -89.2891 -89.3214 -0.8282 -4.0511 -1.4048 8.4112 -4.1894 -4.2217 -0.8282 -4.0511 -1.4048 -60.5721 17.7113 -17.1716 -17.8320 -7.6123 -11.3553 -28.5635 1.1150 15.4920 13.2198 -2154.5145 -742.6952 -713.4421 -31.5112 -32.2710 60.5872 38.1149 -14.8319 8.4338 -575.0820 -501.3239 -265.8189 5.7496 63.2674 15.5636 0 -1192.7320455 9.507E-9 2.222E-5 6.2535023,-3.1147412,-3.1387611,-0.6157334,-3.0118984,-1.0444302 C01[X(C6H11N4P1S1)] -1.0578582 0.056388 -0.6279482 @ 0.000012645 -0.000001083 -0.000023826 -0.000060350 0.000051338 0.000012597 0.000054905 -0.000079325 0.000003930 0.000030584 -0.000068576 -0.000002044 -0.000059949 0.000035440 -0.000003512 0.000021277 0.000036748 0.000019975 0.000015329 -0.000004950 0.000002465 0.000012104 0.000004643 -0.000007359 0.000003828 0.000007940 -0.000005585 0.000005293 0.000005396 0.000002771 -0.000009616 0.000008973 -0.000000817 0.000007387 0.000010449 0.000007072 -0.000000244 -0.000002637 0.000001863 0.000002385 0.000009395 0.000000182 -0.000005331 0.000003007 0.000007751 -0.000018311 0.000003383 -0.000013085 0.000002131 0.000003024 -0.000001484 -0.000002276 0.000018834 0.000000879 0.000001098 0.000010903 -0.000001746 -0.000000492 -0.000009484 0.000001982 -0.000018226 -0.000002306 0.000019099 0.000016715 -0.000023642 0.000002413 -0.000010887 -0.000017469 -0.000023521 191.12976099999992 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219234 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11N4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.12976099999992 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18083.inp" -scrdir="/scratch/" chk=000219234-Freq.chk nprocshared=4 mem=3GB #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 000219234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 1 2 2 2 2 0 0 0 0 0 0 1 1 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| 0.000148 0.000052 0.089968 0.022465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.068175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.2386488577 158 356 158 53 53 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 0 191.12976099999992 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.100926 0.000000 3.284685 1.793560 0.000000 3.232796 1.784427 2.744892 0.000000 3.511929 2.780579 1.420909 3.567807 0.000000 3.448142 2.792347 4.016566 1.416449 4.608413 0.000000 3.361284 1.857919 2.866253 2.956060 4.169415 3.929849 0.000000 4.632043 2.839271 3.527204 3.239610 4.939253 4.255988 1.415415 0.000000 3.594619 2.834953 3.783598 4.216695 4.917688 5.017098 1.414762 2.461535 0.000000 5.770227 4.155938 4.767597 4.623578 6.179450 5.537671 2.442021 1.413304 2.834503 0.000000 4.978020 4.152343 4.959911 5.350352 6.162609 6.138409 2.441079 2.834287 1.412522 2.452728 0.000000 5.912954 4.674856 5.365302 5.516638 6.704419 6.359921 2.817140 2.450330 2.450429 1.414674 1.415417 0.000000 4.927649 2.954372 3.473204 2.767730 4.843763 3.824056 2.176978 1.095477 3.448483 2.188310 3.929331 3.448685 0.000000 3.033364 2.943085 3.915023 4.526758 4.798824 5.201909 2.174665 3.447957 1.096546 3.930676 2.190826 3.451385 4.342409 0.000000 3.912754 2.405898 1.026740 3.531591 2.045423 4.863514 2.816156 3.379012 3.550882 4.414912 4.548173 4.909077 3.495525 3.778646 0.000000 3.901266 2.378179 2.632625 1.026724 3.284296 2.058232 3.606183 3.722273 4.928775 5.106246 6.038710 6.112328 3.054372 5.264109 3.455307 0.000000 6.743164 5.015389 5.506766 5.203063 6.924648 6.088846 3.435518 2.176241 3.929851 1.095371 3.445365 2.180675 2.520757 5.025954 5.148047 5.574858 0.000000 5.510730 5.010185 5.800421 6.318960 6.898209 7.036663 3.434351 3.929559 2.175318 3.445214 1.095302 2.181340 5.024507 2.523819 5.350096 7.036523 4.350364 0.000000 6.960816 5.770596 6.409310 6.569514 7.743605 7.379600 3.912899 3.442153 3.442180 2.179073 2.179877 1.095759 4.354848 4.358025 5.889027 7.149998 2.510537 2.511535 0.000000 3.946271 3.210251 2.035308 3.481088 1.025301 4.395982 4.765661 5.394063 5.675956 6.708396 6.936408 7.381153 5.102877 5.610813 2.812138 2.974666 7.368699 7.734292 8.433920 0.000000 2.979772 2.914273 2.061385 3.952131 1.033651 4.799892 4.369590 5.369752 4.886411 6.583762 6.197464 6.936308 5.422863 4.539194 2.627119 3.875314 7.430918 6.816472 7.980665 1.713904 0.000000 2.912354 2.924202 4.178159 2.053770 4.521836 1.033384 4.306159 4.907358 5.211784 6.197894 6.439210 6.863529 4.625687 5.178096 5.089822 2.655238 6.858942 7.242485 7.905823 4.317072 4.505201 0.000000 3.871650 3.233192 4.670150 2.030462 5.434660 1.025687 3.926130 4.114073 4.929147 5.242225 5.899518 6.035403 3.749800 5.202182 5.404032 2.810629 5.743063 6.780176 6.991511 5.321199 5.605859 1.711925 0.000000 C6H11N4PS 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 0 191.12976099999992 AuxInfo=1/0/N:12,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.4,12.1/rA:23S1P4NNNNC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s7;s7;s8;s9;s10s11;s8;s9;s3;s4;s10;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0456221 0.4540957 0.4367496 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= 25483 LenC2= 4849 LenP2D= 15587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.08D-03 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1192.47355896556 -1192.49654069505 -0.022981729490 -1192.69321844263 -0.196677747582 -1192.69333777018 -0.000119327553 -1192.72962120153 -0.036283431352 -1192.73183739358 -0.002216192051 -1192.73191940324 -0.000082009656 -1192.73193989536 -0.000020492119 -1192.73194453009 -0.000004634730 -1192.73208562428 -0.000141094193 -1192.73208590864 -0.000000284361 -1192.73208592194 -0.000000013292 -1192.73208600979 -0.000000087851 -1192.73208601438 -0.000000004592 -1192.73208601482 -0.000000000447 -1192.73208601485 -0.000000000029 -1192.73208601487 -0.000000000018 -1192.73208601488 -0.000000000013 -1192.73208601 18 1.188372577937e+03 -4.619784350229e+03 1.335441037420e+03 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= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 7.73D-15 1.39D-09 XBig12= 3.07D+02 6.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 4.62D+01 1.52D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 2.99D-01 1.01D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 1.91D-04 1.74D-03. 51 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 2.81D-08 2.16D-05. 6 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 2.83D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 7.39D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.205 6.939 124.070 4.955 16.596 107.302 296.832 26.520 256.822 24.332 70.014 214.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.400S 2017-11-28T06:09:40.000+01:00 -88.03879 -76.45206 -14.03802 -14.03091 -14.02090 -14.01501 -9.93874 -9.92902 -9.92749 -9.92720 -9.92592 -9.92513 -7.63920 -6.42589 -5.66519 -5.65237 -5.65162 -4.64241 -4.64187 -4.64073 -0.90220 -0.88640 -0.79782 -0.74150 -0.69505 -0.69265 -0.68852 -0.64319 -0.57190 -0.56336 -0.52968 -0.48580 -0.47005 -0.46408 -0.45463 -0.45355 -0.44051 -0.42518 -0.41864 -0.39574 -0.39175 -0.34751 -0.34374 -0.32124 -0.31543 -0.25651 -0.24649 -0.23553 -0.22021 -0.21416 -0.20320 -0.19506 -0.19135 -0.07377 -0.05702 -0.02782 0.01062 0.01608 0.03326 0.05890 0.07207 0.08327 0.09322 0.10491 0.11919 0.12203 0.12853 0.13753 0.14494 0.15296 0.15463 0.16391 0.18115 0.20411 0.22054 0.24551 0.25730 0.26627 0.30188 0.31541 0.32649 0.33413 0.33685 0.35516 0.36429 0.38133 0.38732 0.38852 0.39269 0.40351 0.41394 0.42782 0.43185 0.45400 0.45751 0.46800 0.47810 0.48995 0.49898 0.50163 0.53920 0.54990 0.55355 0.57097 0.58349 0.60507 0.61195 0.61883 0.63239 0.64452 0.66115 0.68131 0.68512 0.71703 0.75604 0.77014 0.82333 0.83669 0.88773 0.89430 0.91434 0.92308 0.93501 0.94112 0.97909 0.98351 0.99240 1.01039 1.02641 1.08267 1.11444 1.16187 1.23853 1.27358 1.29078 1.31731 1.35807 1.46759 4.69942 4.72983 4.75367 5.16316 5.17808 5.23676 6.34477 7.31952 22.29528 22.52674 22.53520 22.62363 22.65412 22.75490 31.35919 31.39579 31.43890 31.45201 166.72742 191.51657 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 S P N N N N C C C C C C H H H H H H H H H H H -0.291343 0.571421 -0.602881 -0.581529 -0.493724 -0.499861 -0.031687 -0.276980 -0.306993 -0.212314 -0.208915 -0.222954 0.273431 0.281401 0.346186 0.344812 0.236501 0.236915 0.235244 0.299358 0.302600 0.299899 0.301412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P N N N N C C C C C C -0.291343 0.571421 -0.256695 -0.236717 0.108233 0.101451 -0.031687 -0.003548 -0.025591 0.024187 0.028000 0.012291 0.00000 1.04076815e+00 4.16875268e-01 5.10030055e-01 1.74205317e+02 6.93929117e+00 1.24069535e+02 4.95471303e+00 1.65962973e+01 1.07302075e+02 -0.0017 -0.0012 0.0016 2.0313 7.3834 11.4772 32.7693 53.8395 72.1820 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 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