Gaussian 09 GINC-KIMIK2075 CBGUSER 000196443 EM64L-G09RevD.01 31-Oct-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 184.11449999999996 0 1 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2948.inp" -scrdir="/scratch/" chk=000196443.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 000196443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 11 11 11 13 13 14 13 24 8 9 15 9 11 18 9 10 10 14 12 14 12 22 23 10 12 13 16 17 19 20 21 1.4442 0.9759 1.4098 1.4168 1.0 1.4057 1.4962 1.0299 1.3697 1.3995 1.3706 1.353 1.3685 1.3773 1.4043 1.0174 1.0083 1.4572 1.4139 1.5307 1.1162 1.1172 1.1046 1.1061 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 9 9 9 11 9 10 12 12 12 22 2 2 10 2 2 3 4 4 5 3 3 3 13 13 16 6 6 7 1 1 1 11 11 19 5 5 6 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 24 9 15 15 11 18 18 10 14 14 22 23 23 10 12 12 3 4 4 5 8 8 13 16 17 16 17 17 7 8 8 11 19 20 19 20 20 6 21 21 110.3262 105.9485 125.4839 128.5654 115.0642 115.1632 111.5992 105.694 115.1389 118.5501 115.5547 116.8442 113.0045 106.2484 135.35 118.3936 120.908 112.6214 126.1778 128.7626 109.4845 121.7471 108.2516 111.8803 108.8734 110.3109 110.8735 106.6585 117.9294 118.9841 122.9741 104.6135 109.5832 108.5897 111.1394 112.6357 110.0881 127.1697 117.2636 115.5621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 9 9 15 15 8 8 15 15 11 11 18 18 9 9 9 18 18 18 10 10 9 9 14 14 10 10 14 14 12 12 22 22 23 23 2 2 12 12 2 2 10 10 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 10 10 10 10 14 14 12 12 14 14 12 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 19 20 10 12 10 12 3 4 3 4 2 4 2 4 13 16 17 13 16 17 2 3 5 8 4 8 6 21 7 8 5 21 6 8 6 8 4 5 4 5 6 7 6 7 1 19 20 1 19 20 1 19 20 -172.2845 -53.0533 67.2298 -0.4977 -179.4057 178.988 0.0801 -173.5537 0.6019 6.9819 -178.8626 -174.6815 12.0056 -42.7155 143.9716 -177.2259 61.0172 -56.6129 49.1435 -72.6133 169.7565 -0.4356 173.3507 179.2186 0.0995 -178.8702 0.1532 -1.1237 179.6992 175.0971 -1.1639 1.6765 -179.1343 9.2907 -174.6083 145.9672 -37.9318 0.2594 -178.9329 179.387 0.1947 179.1358 3.0739 0.3276 -175.7342 -68.4591 173.3646 49.2941 54.2579 -63.9185 172.011 172.1809 54.0046 -70.0659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4898 LenP2D= 16658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.65D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00215 0.00433 0.00555 0.00942 0.01179 0.01363 0.01617 0.01666 0.01700 0.01834 0.01982 0.02085 0.02178 0.03260 0.03652 0.04477 0.04950 0.05579 0.05770 0.06182 0.08983 0.11065 0.13205 0.13711 0.15063 0.15810 0.15984 0.16012 0.16053 0.16769 0.21235 0.21740 0.22673 0.23520 0.24145 0.24454 0.24833 0.25052 0.25561 0.26359 0.29581 0.32041 0.32131 0.33089 0.33235 0.33336 0.33663 0.34737 0.40124 0.40971 0.42038 0.43006 0.43131 0.44799 0.45129 0.45816 0.47434 0.47476 0.47916 0.49119 0.49989 0.51918 0.52502 0.52950 0.56522 RFO step: Lambda=-1.21996112D-06. 1 2 3 0.00248594 0.00000670 0.00000000 0.00015586 0.00015582 0.00015582 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.79746 1.86742 2.67147 2.66028 1.92301 2.58806 2.77400 1.92887 2.55656 2.65180 2.58712 2.57588 2.60062 2.58586 2.61955 1.92380 1.91737 2.71390 2.66915 2.89087 2.09367 2.08393 2.09512 2.09527 2.06833 1.92356 1.85735 2.22318 2.20265 2.12970 2.12864 2.02240 1.83170 1.97901 2.06272 2.04120 2.15058 2.09092 1.83438 2.36965 2.07915 2.13462 1.96977 2.17879 2.20780 1.93156 2.14382 1.91783 1.92544 1.88523 1.90581 1.93900 1.89040 2.03304 2.06211 2.18804 1.83913 1.93852 1.92823 1.91620 1.92607 1.91465 2.23955 2.02900 2.01463 -3.11643 -1.04244 1.08640 -0.00268 3.14115 -3.14083 0.00300 -3.14037 0.00378 -0.00217 -3.14121 -3.12986 0.00887 0.08990 -3.05456 -2.29186 1.88911 -0.17408 0.77603 -1.32618 2.89381 -0.00313 3.14109 -3.13737 0.00130 3.13837 0.00004 0.00320 -3.13970 -3.14103 -0.00152 -0.00251 3.14038 -0.00414 3.13970 -3.11213 0.03171 0.00091 3.13970 3.14073 -0.00367 -3.13974 -0.00043 0.00432 -3.13956 -0.94955 -3.03839 1.13224 1.16450 -0.92434 -3.03690 -3.03478 1.15957 -0.95299 -0.00015 0.00013 -0.00005 -0.00004 0.00006 -0.00001 0.00008 -0.00007 -0.00016 0.00009 0.00012 -0.00005 -0.00019 0.00018 0.00008 0.00005 0.00002 -0.00010 0.00008 -0.00001 -0.00005 -0.00008 0.00006 0.00003 -0.00002 -0.00005 0.00000 0.00007 -0.00007 -0.00007 -0.00003 0.00011 -0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00007 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00017 -0.00006 -0.00011 -0.00009 -0.00001 0.00011 0.00008 0.00005 -0.00012 -0.00009 0.00000 0.00006 0.00005 0.00002 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00007 -0.00010 0.00000 -0.00002 0.00007 0.00006 -0.00004 -0.00002 -0.00006 -0.00003 0.00000 0.00005 0.00002 0.00001 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00006 -0.00004 -0.00003 0.00001 0.00003 0.00004 0.00026 0.00010 -0.00014 0.00054 0.00003 -0.00052 -0.00023 -0.00008 -0.00019 0.00065 0.00028 0.00000 -0.00039 0.00014 -0.00021 -0.00006 -0.00014 -0.00058 0.00042 -0.00023 0.00032 -0.00010 -0.00003 -0.00002 -0.00005 -0.00047 -0.00015 0.00083 -0.00071 0.00123 0.00297 0.00141 -0.00020 -0.00022 0.00010 -0.00041 -0.00014 0.00041 0.00023 0.00007 -0.00029 0.00003 0.00005 -0.00004 -0.00046 0.00007 0.00039 -0.00189 0.00139 0.00086 0.00030 0.00110 -0.00173 0.00007 0.00011 -0.00018 -0.00003 -0.00024 -0.00022 -0.00003 0.00024 0.00026 -0.00009 0.00012 -0.00004 -0.00203 -0.00221 -0.00219 0.00024 -0.00096 0.00616 0.00496 0.00529 0.00024 -0.00053 -0.00557 0.00107 0.00673 -0.04180 -0.03613 -0.04648 -0.04653 -0.04573 -0.00593 -0.00598 -0.00518 -0.00062 -0.00582 0.00078 0.00077 0.00018 0.00020 -0.00004 -0.00162 0.00134 0.00111 -0.00064 0.00094 -0.00234 -0.00209 0.00619 0.00644 -0.00063 -0.00064 0.00032 0.00031 0.00035 0.00009 -0.00097 -0.00123 0.00159 0.00190 0.00144 0.00231 0.00263 0.00217 0.00104 0.00136 0.00089 -0.00044 0.00020 0.00009 -0.00040 0.00006 -0.00048 -0.00024 -0.00060 -0.00012 -0.00032 0.00002 -0.00007 0.00000 0.00016 0.00032 0.00009 0.00010 0.00026 -0.00020 0.00002 -0.00033 -0.00010 0.00023 0.00011 0.00001 0.00039 -0.00001 -0.00025 0.00029 -0.00034 -0.00205 0.00008 0.00004 0.00010 -0.00005 0.00005 0.00010 -0.00013 -0.00012 0.00003 0.00009 -0.00027 0.00014 0.00013 0.00021 -0.00005 -0.00017 0.00214 -0.00129 -0.00195 -0.00169 0.00006 0.00273 0.00021 0.00004 -0.00025 -0.00045 0.00006 0.00064 0.00018 0.00001 -0.00042 -0.00001 0.00009 -0.00008 0.00021 0.00020 0.00013 0.00040 0.00019 -0.00751 -0.00772 -0.00550 -0.00104 0.00229 0.00676 -0.00324 -0.00825 0.03366 0.02865 0.04381 0.04537 0.04396 0.00894 0.01049 0.00908 0.00120 0.00579 -0.00076 -0.00091 -0.00018 -0.00001 -0.00056 0.00115 -0.00012 -0.00035 0.00076 -0.00094 0.00014 0.00039 -0.00022 0.00003 0.00030 0.00016 0.00047 0.00033 0.00010 -0.00015 -0.00014 -0.00039 -0.00193 -0.00183 -0.00143 -0.00325 -0.00316 -0.00276 -0.00092 -0.00083 -0.00043 -0.00018 0.00030 -0.00005 0.00014 0.00009 -0.00099 -0.00047 -0.00068 -0.00031 0.00033 0.00029 -0.00007 -0.00039 0.00030 0.00010 0.00003 -0.00004 -0.00032 0.00023 -0.00021 0.00000 -0.00020 0.00020 0.00009 -0.00004 -0.00007 -0.00016 0.00058 -0.00042 -0.00009 -0.00006 0.00051 -0.00015 -0.00012 0.00005 -0.00041 -0.00009 0.00023 0.00011 0.00010 -0.00021 -0.00025 0.00018 0.00008 -0.00025 0.00002 0.00022 0.00026 0.00010 -0.00109 -0.00139 0.00116 0.00100 0.00028 0.00015 -0.00043 -0.00048 -0.00018 0.00042 0.00015 0.00025 -0.00016 -0.00009 0.00021 -0.00011 -0.00182 -0.00202 -0.00206 0.00064 -0.00076 -0.00136 -0.00276 -0.00021 -0.00079 0.00176 0.00118 -0.00214 -0.00148 -0.00817 -0.00751 -0.00266 -0.00116 -0.00177 0.00301 0.00451 0.00390 0.00057 -0.00003 0.00002 -0.00014 0.00001 0.00018 -0.00060 -0.00047 0.00122 0.00076 0.00013 0.00000 -0.00220 -0.00170 0.00596 0.00647 -0.00033 -0.00048 0.00080 0.00064 0.00045 -0.00007 -0.00111 -0.00162 -0.00034 0.00007 0.00001 -0.00094 -0.00053 -0.00059 0.00012 0.00053 0.00047 2.79728 1.86772 2.67142 2.66043 1.92310 2.58706 2.77354 1.92819 2.55624 2.65213 2.58742 2.57581 2.60023 2.58616 2.61965 1.92383 1.91732 2.71358 2.66938 2.89066 2.09367 2.08372 2.09532 2.09536 2.06830 1.92348 1.85719 2.22377 2.20223 2.12961 2.12859 2.02291 1.83155 1.97889 2.06277 2.04079 2.15049 2.09115 1.83450 2.36975 2.07894 2.13436 1.96995 2.17887 2.20756 1.93158 2.14405 1.91809 1.92554 1.88414 1.90442 1.94015 1.89140 2.03332 2.06226 2.18761 1.83865 1.93834 1.92865 1.91636 1.92633 1.91449 2.23946 2.02921 2.01451 -3.11825 -1.04445 1.08434 -0.00203 3.14038 3.14100 0.00023 -3.14058 0.00298 -0.00041 -3.14003 -3.13199 0.00739 0.08173 -3.06207 -2.29452 1.88795 -0.17585 0.77904 -1.32167 2.89771 -0.00256 3.14107 -3.13735 0.00116 3.13837 0.00022 0.00261 -3.14017 -3.13980 -0.00077 -0.00239 3.14038 -0.00635 3.13800 -3.10617 0.03818 0.00059 3.13922 3.14152 -0.00303 -3.13929 -0.00050 0.00321 -3.14118 -0.94989 -3.03832 1.13225 1.16356 -0.92487 -3.03749 -3.03466 1.16010 -0.95252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000060 0.009050 0.002486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.562049e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 11 11 11 13 13 14 13 24 8 9 15 9 11 18 9 10 10 14 12 14 12 22 23 10 12 13 16 17 19 20 21 1.4804 0.9882 1.4137 1.4078 1.0176 1.3695 1.4679 1.0207 1.3529 1.4033 1.369 1.3631 1.3762 1.3684 1.3862 1.018 1.0146 1.4361 1.4125 1.5298 1.1079 1.1028 1.1087 1.1088 1.0945 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 8 8 9 9 9 11 9 10 12 12 12 22 2 2 10 2 2 3 4 4 5 3 3 3 13 13 16 6 6 7 1 1 1 11 11 19 5 5 6 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 24 9 15 15 11 18 18 10 14 14 22 23 23 10 12 12 3 4 4 5 8 8 13 16 17 16 17 17 7 8 8 11 19 20 19 20 20 6 21 21 110.2119 106.4183 127.379 126.2023 122.0227 121.9623 115.875 104.9489 113.389 118.1851 116.9521 123.2191 119.801 105.1025 135.7709 119.1265 122.3046 112.8597 124.8354 126.4977 110.6702 122.8319 109.8837 110.3199 108.0155 109.1948 111.0964 108.3119 116.4846 118.15 125.3654 105.3743 111.0692 110.4795 109.7903 110.3558 109.7013 128.317 116.2532 115.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 24 24 24 9 9 15 15 8 8 15 15 11 11 18 18 9 9 9 18 18 18 10 10 9 9 14 14 10 10 14 14 12 12 22 22 23 23 2 2 12 12 2 2 10 10 3 3 3 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 10 10 10 10 14 14 12 12 14 14 12 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 11 19 20 10 12 10 12 3 4 3 4 2 4 2 4 13 16 17 13 16 17 2 3 5 8 4 8 6 21 7 8 5 21 6 8 6 8 4 5 4 5 6 7 6 7 1 19 20 1 19 20 1 19 -178.5585 -59.7273 62.246 -0.1534 179.9744 180.0438 0.1716 -179.9299 0.2164 -0.1242 -179.9779 -179.3276 0.5081 5.151 -175.0133 -131.314 108.2381 -9.9743 44.4634 -75.9844 165.8032 -0.1794 179.9713 -179.7578 0.0743 179.8152 0.0022 0.1836 -179.8916 -179.9677 -0.0872 -0.1439 179.9307 -0.2375 179.8917 -178.3121 1.817 0.0524 179.8918 179.9504 -0.2103 -179.8936 -0.0247 0.2476 -179.8835 -54.4052 -174.0868 64.8725 66.7209 -52.9607 -174.0014 -173.8798 66.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 184.11449999999996 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099786 0.000000 2.846163 2.455453 0.000000 4.960341 2.318712 2.474906 0.000000 7.425574 3.600584 4.881274 2.497739 0.000000 8.642822 3.777911 5.948441 4.154564 2.445321 0.000000 8.188142 3.187160 5.639937 4.807920 4.252741 2.375913 0.000000 6.303691 1.409833 3.594871 2.332874 2.470524 2.397254 2.476329 0.000000 4.139052 1.416812 1.405670 1.369731 3.550492 4.565010 4.502720 2.256698 0.000000 6.207767 2.293611 3.575718 1.399468 1.370557 2.771207 3.779701 1.457182 2.207195 0.000000 2.354600 3.775365 1.496218 2.870427 5.350047 6.888895 6.937042 4.683210 2.448783 4.233774 0.000000 7.648718 2.612036 4.969258 3.648292 2.851730 1.368479 1.404285 1.413854 3.663053 2.466122 6.096542 0.000000 1.444205 4.907892 2.452788 4.370288 6.858633 8.289835 8.090522 5.998214 3.747340 5.705547 1.530671 7.394580 0.000000 8.481952 4.086582 5.846344 3.650318 1.353016 1.377346 3.633300 2.712103 4.452582 2.298830 6.516683 2.360397 7.999716 0.000000 5.169903 1.000030 2.797149 3.282804 4.525636 4.314067 3.127017 2.150461 2.184942 3.263264 4.255083 3.001521 5.155824 4.854650 0.000000 2.559172 4.096172 2.174670 2.939209 5.280534 6.943952 7.144195 4.861383 2.775679 4.276593 1.116155 6.246724 2.185136 6.478391 4.645482 0.000000 3.345406 4.071346 2.137379 2.695602 5.016814 6.775642 7.113265 4.745624 2.697254 4.057883 1.117247 6.135565 2.193139 6.252992 4.697149 1.791369 0.000000 2.457114 2.700603 1.029868 3.285107 5.587197 6.393853 5.755384 4.007302 2.065821 4.246768 2.105646 5.293988 2.598765 6.446546 2.717788 2.578163 3.004967 0.000000 2.091699 5.862640 3.425982 4.992949 7.417425 9.060744 9.047994 6.850910 4.604581 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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|V|V|V|V -18.77638 -14.06531 -14.03618 -14.01850 -13.98977 -13.98842 -13.98380 -10.01298 -9.98790 -9.96122 -9.96016 -9.95022 -9.94735 -9.94092 -0.95702 -0.95064 -0.89609 -0.85691 -0.85330 -0.81249 -0.77770 -0.70619 -0.67775 -0.59786 -0.58922 -0.58194 -0.55875 -0.52909 -0.49503 -0.48732 -0.47216 -0.46717 -0.44606 -0.43170 -0.41328 -0.40478 -0.38428 -0.37684 -0.37001 -0.35281 -0.34579 -0.31158 -0.30053 -0.26566 -0.25373 -0.24007 -0.23813 -0.21992 -0.20425 -0.18785 -0.18654 -0.05099 -0.03346 0.01145 0.01829 0.02475 0.06331 0.08716 0.08749 0.10014 0.10452 0.11623 0.11749 0.12215 0.14777 0.15041 0.15651 0.17080 0.18257 0.19663 0.20187 0.20363 0.21308 0.23604 0.23840 0.24871 0.25711 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1.7279 8.6809 -58.7649 -76.1480 -85.5596 -5.6655 0.4374 2.9975 14.7259 -2.6571 -12.0688 -5.6655 0.4374 2.9975 172.0621 41.7630 -4.9357 -19.7529 15.1428 20.6562 -10.2459 -8.0316 9.5440 -11.8331 -2987.1750 -667.8612 -128.1953 71.1452 13.8226 -42.4675 30.5507 -17.0747 0.8144 -666.7660 -751.1322 -147.4103 16.4806 -35.5162 11.2113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.11449999999996 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943167 0.000000 2.740992 2.432723 0.000000 4.967177 2.300387 2.413014 0.000000 7.407510 3.579402 4.807653 2.475647 0.000000 8.555373 3.780411 5.915401 4.152046 2.458335 0.000000 8.059114 3.230983 5.663150 4.822017 4.250344 2.348815 0.000000 6.200135 1.413681 3.572946 2.335465 2.463481 2.392282 2.486578 0.000000 4.069980 1.407761 1.369540 1.352873 3.519073 4.558864 4.532258 2.259491 0.000000 6.172609 2.262501 3.519336 1.403274 1.369046 2.761046 3.765393 1.436133 2.186065 0.000000 2.394262 3.786528 1.467939 2.923809 5.382420 6.932900 6.995501 4.726437 2.482445 4.284177 0.000000 7.524411 2.618227 4.949127 3.653098 2.867112 1.376186 1.386205 1.412455 3.664447 2.456050 6.137705 0.000000 1.480351 4.761833 2.454102 4.143197 6.551631 8.033946 7.943311 5.800979 3.604380 5.456454 1.529785 7.183450 0.000000 8.431877 4.063172 5.781770 3.632402 1.363095 1.368377 3.600044 2.689157 4.423550 2.283401 6.550821 2.354834 7.697579 0.000000 4.908559 1.017613 2.761283 3.270878 4.537012 4.361785 3.224845 2.186484 2.170155 3.256660 4.221451 3.048684 5.025297 4.871192 0.000000 2.679535 4.366796 2.124119 3.555133 5.945604 7.501472 7.536997 5.316769 3.135841 4.883675 1.107923 6.707171 2.163845 7.114202 4.739920 0.000000 3.375645 3.950042 2.090991 2.434519 4.738990 6.581584 7.009455 4.589648 2.544936 3.833895 1.102768 5.982822 2.184209 6.004634 4.603460 1.792019 0.000000 2.348556 2.683386 1.020716 3.330997 5.614961 6.414625 5.786769 4.023053 2.097022 4.273285 2.122379 5.300886 2.636276 6.465082 2.621192 2.596558 2.982136 0.000000 2.144920 5.760944 3.411739 4.858266 7.216381 8.894493 8.955109 6.726978 4.516545 6.227864 2.172081 8.125524 1.108691 8.439453 6.080199 2.453240 2.566785 3.662240 0.000000 2.137603 4.712399 2.756526 4.103629 6.350580 7.786064 7.742309 5.652169 3.646861 5.309316 2.179367 6.978481 1.108770 7.452475 5.006316 3.088053 2.499460 2.968404 1.813117 0.000000 9.423604 5.155742 6.794194 4.544613 2.091857 2.087263 4.435613 3.783236 5.451936 3.274889 7.464378 3.322422 8.610272 1.094516 5.963388 8.010443 6.827278 7.517358 9.291957 8.341571 0.000000 9.072696 4.234833 6.667319 5.683634 4.754353 2.482618 1.018029 3.368023 5.504705 4.513634 7.979506 2.058442 8.936897 3.846467 4.236828 8.518051 7.944835 6.804731 9.941620 8.706752 4.483038 0.000000 7.619869 3.058099 5.409145 5.021090 4.919431 3.295438 1.014627 2.776335 4.455234 4.189860 6.822765 2.119454 7.683094 4.460135 2.737535 7.335442 6.995024 5.358314 8.733867 7.523634 5.366295 1.758565 0.000000 0.988196 5.766260 3.662443 5.826301 8.235417 9.360914 8.806151 7.023791 4.948507 7.016567 3.275923 8.319819 2.044211 9.251585 5.672870 3.575250 4.165501 3.218420 2.427527 2.434028 10.236516 9.811383 8.332669 0.000000 1.8542595 0.3169521 0.2755587 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4916 LenP2D= 16735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.53D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -675.402287184663 -675.378648828176 0.023638356487 -675.566590229868 -0.187941401692 -675.579470803173 -0.012880573305 -675.615995107052 -0.036524303879 -675.617783249619 -0.001788142567 -675.618126887201 -0.000343637582 -675.618157312710 -0.000030425509 -675.618161526147 -0.000004213437 -675.618120427148 0.000041098999 -675.618120471674 -0.000000044526 -675.618120574060 -0.000000102386 -675.618120604835 -0.000000030775 -675.618120609529 -0.000000004694 -675.618120610001 -0.000000000471 -675.618120610038 -0.000000000038 -675.618120610044 -0.000000000006 -675.618120610 17 6.725863891210e+02 -3.276969091818e+03 1.078896872701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15479791e+00 2.56109675e+00 6.79795727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003626216 0.012784513 -0.017537496 -0.007334092 -0.027937713 -0.001517855 -0.011841884 -0.015964512 -0.015038006 0.012830016 0.009536807 0.001572566 0.010234628 -0.007265062 -0.000816902 -0.002420110 -0.003679282 -0.002210587 -0.001935059 -0.008120813 0.005072777 -0.000833923 -0.011991395 -0.001695887 -0.002057181 -0.000994414 0.005840119 -0.006243806 0.022483616 0.002363192 -0.000410326 -0.005138793 0.013469028 -0.000210965 0.003888974 -0.004204100 -0.003696732 -0.007250092 0.001711399 -0.005065165 0.006733055 0.001533627 0.006405142 0.015691390 0.000879682 0.001295908 0.003463257 0.004276753 0.000902120 0.008088600 -0.004638625 0.001271695 0.000573782 0.003206255 -0.001827726 -0.005340933 0.003276364 -0.004187494 -0.004737109 0.005690633 0.005203031 0.003820015 0.000445326 -0.006076219 -0.003325540 -0.003611487 0.009318323 0.009709590 0.003054077 0.010306034 0.004972059 -0.001120853 0.027937713 0.007956902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -675.628109512358 -675.628248153879 -0.000138641521 -675.628247915248 0.000000238631 -675.628248876527 -0.000000961280 -675.628219788520 0.000029088007 -675.628219906123 -0.000000117603 -675.628219913438 -0.000000007314 -675.628220032078 -0.000000118641 -675.628220041431 -0.000000009353 -675.628220041926 -0.000000000495 -675.628220041947 -0.000000000021 -675.628220041956 -0.000000000009 -675.628220042 12 6.726455684892e+02 -3.285347429538e+03 1.083159090223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 V V V V -18.781736 -14.060463 -14.032442 -14.018390 -13.982131 -13.978692 -13.975727 -10.009983 -9.986219 -9.963275 -9.951724 -9.944177 -9.941235 -9.939187 -0.952121 -0.945056 -0.892243 -0.858291 -0.847151 -0.806984 -0.771474 -0.709806 -0.677578 -0.599276 -0.587595 -0.581788 -0.555696 -0.534862 -0.499826 -0.484418 -0.470057 -0.465302 -0.444474 -0.423881 -0.416949 -0.407480 -0.397476 -0.371729 -0.360536 -0.354138 -0.345575 -0.308620 -0.306663 -0.267940 -0.248060 -0.242018 -0.234668 -0.215677 -0.193604 -0.183583 -0.178493 -0.036704 -0.024850 0.011191 0.018539 0.027831 0.060993 0.080133 0.092152 0.104333 0.111968 0.112684 0.113291 0.124741 0.147468 0.156326 0.163769 0.168736 0.180334 0.190053 0.205651 0.212313 0.220369 0.228569 0.243348 0.251560 0.258829 0.269248 0.279146 0.283349 0.302940 0.306552 0.317708 0.328411 0.336660 0.346975 0.349941 0.361067 0.368657 0.381779 0.399135 0.406027 0.415404 0.417696 0.431668 0.434891 0.451745 0.494652 0.504654 0.511359 0.514989 0.555675 0.569147 0.580781 0.598253 0.615089 0.620283 0.630306 0.638107 0.659217 0.674011 0.682282 0.701956 0.734291 0.744097 0.759392 0.772598 0.797174 0.818777 0.826564 0.843226 0.868328 0.878714 0.893583 0.910861 0.935563 0.954628 0.986814 0.992926 1.011598 1.049102 1.065208 1.084964 1.098012 1.123934 1.144345 1.194084 1.205103 1.261728 1.334402 1.382189 1.413327 1.470442 1.482928 1.541640 1.595533 22.347040 22.445192 22.481018 22.511618 22.584722 22.599877 22.688204 31.455720 31.462393 31.498622 31.535847 31.551359 31.587782 41.443546 29.119596 22.045286 22.046147 22.046463 22.046368 22.046562 22.046114 15.957069 15.957154 15.960112 15.954048 15.953317 15.957748 15.956343 1.863592 2.456897 1.836227 1.946088 1.943466 2.062929 2.131913 1.701217 1.808701 1.739862 1.725743 1.597768 1.605263 1.555233 1.532677 1.585431 1.653615 1.626777 1.292852 1.715074 1.325237 1.540370 1.475640 1.309970 1.525970 1.392759 1.277891 1.874934 1.564173 1.534608 1.579438 2.169889 1.959206 1.956234 1.784585 1.883428 1.694799 1.947417 1.780682 1.474856 1.412293 2.071847 1.277607 1.543716 1.564866 1.907558 1.371500 1.564580 1.972358 1.355922 1.698286 2.055879 1.583988 1.339341 1.541233 1.479189 1.813505 1.977267 1.452027 1.531093 1.260907 1.380338 1.213863 1.578157 1.430916 1.918300 1.219685 1.523736 2.076841 1.453973 1.470312 2.366947 1.528860 2.161739 2.189128 1.840414 2.143395 2.064187 2.654083 2.561622 2.839384 2.304864 1.652870 3.247615 2.125463 2.015392 2.646055 2.068000 3.007637 2.752147 2.185221 2.568777 2.282439 2.270623 2.950732 2.170605 1.980839 2.086436 2.336178 2.087707 2.549219 2.526266 2.719940 2.696148 2.859951 2.864016 2.873356 2.708367 2.827591 2.778172 2.922320 2.641844 3.025861 2.739342 2.753460 2.536633 2.672883 2.594959 2.701265 2.747363 2.782584 2.762242 2.831662 2.653134 2.884147 3.445999 3.778740 3.746788 4.061476 3.978598 4.185247 4.589650 57.405509 57.403462 57.405523 57.397055 57.402419 57.383707 57.391322 80.071878 80.072340 80.073115 80.070445 80.072033 80.068624 105.853841 6.726455684892D+02 PT2049.300S 2017-10-31T13:58:03.000+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 24 O N N N N N N C C C C C C C H H H H H H H H H H -0.464292 -0.454323 -0.339564 -0.063272 0.018356 -0.058868 -0.603417 0.117782 0.178031 -0.077351 -0.320171 0.105451 -0.360724 -0.386350 0.300822 0.245207 0.239348 0.307458 0.203884 0.211478 0.238216 0.322771 0.283733 0.355795 0.00000 -13.97869 -13.97573 -10.00998 -9.98622 -9.96328 -9.95172 -9.94418 -9.94123 -9.93919 -0.95212 -0.94506 -0.89224 -0.85829 -0.84715 -0.80698 -0.77147 -0.70981 -0.67758 -0.59928 -0.58759 -0.58179 -0.55570 -0.53486 -0.49983 -0.48442 -0.47006 -0.46530 -0.44447 -0.42388 -0.41695 -0.40748 -0.39748 -0.37173 -0.36054 -0.35414 -0.34558 -0.30862 -0.30666 -0.26794 -0.24806 -0.24202 -0.23467 -0.21568 -0.19360 -0.18358 -0.17849 -0.03670 -0.02485 0.01119 0.01854 0.02783 0.06099 0.08013 0.09215 0.10433 0.11197 0.11268 0.11329 0.12474 0.14747 0.15633 0.16377 0.16874 0.18033 0.19005 0.20565 0.21231 0.22037 0.22857 0.24335 0.25156 0.25883 0.26925 0.27915 0.28335 0.30294 0.30655 0.31771 0.32841 0.33666 0.34698 0.34994 0.36107 0.36866 0.38178 0.39913 0.40603 0.41540 0.41770 0.43167 0.43489 0.45174 0.49465 0.50465 0.51136 0.51499 0.55567 0.56915 0.58078 0.59825 0.61509 0.62028 0.63031 0.63811 0.65922 0.67401 0.68228 0.70196 0.73429 0.74410 0.75939 0.77260 0.79717 0.81878 0.82656 0.84323 0.86833 0.87871 0.89358 0.91086 0.93556 0.95463 0.98681 0.99293 1.01160 1.04910 1.06521 1.08496 1.09801 1.12393 1.14435 1.19408 1.20510 1.26173 1.33440 1.38219 1.41333 1.47044 1.48293 1.54164 1.59553 22.34704 22.44519 22.48102 22.51162 22.58472 22.59988 22.68820 31.45572 31.46239 31.49862 31.53585 31.55136 31.58778 41.44355 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|V|V|V|V -18.78174 -14.06046 -14.03244 -14.01839 -13.98213 -13.97869 -13.97573 -10.00998 -9.98622 -9.96328 -9.95172 -9.94418 -9.94123 -9.93919 -0.95212 -0.94506 -0.89224 -0.85829 -0.84715 -0.80698 -0.77147 -0.70981 -0.67758 -0.59928 -0.58759 -0.58179 -0.55570 -0.53486 -0.49983 -0.48442 -0.47006 -0.46530 -0.44447 -0.42388 -0.41695 -0.40748 -0.39748 -0.37173 -0.36054 -0.35414 -0.34558 -0.30862 -0.30666 -0.26794 -0.24806 -0.24202 -0.23467 -0.21568 -0.19360 -0.18358 -0.17849 -0.03670 -0.02485 0.01119 0.01854 0.02783 0.06099 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0.27258 0.51640 0.24522 0.48595 0.17961 0.49665 0.20535 0.48719 0.15480 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 24 O N N N N N N C C C C C C C H H H H H H H H H H -0.485743 -0.472013 -0.359944 -0.088050 0.007067 -0.068426 -0.637504 0.145624 0.183557 -0.075275 -0.344340 0.146801 -0.320413 -0.395258 0.292956 0.232233 0.269987 0.321128 0.204705 0.214071 0.238383 0.334435 0.298003 0.358013 0.00000 2.18878534e+00 2.74495772e+00 1.37141863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5633 6.9770 0.3486 8.9303 -64.2846 -74.1770 -83.6882 -7.7154 8.3739 0.0281 9.7653 -0.1270 -9.6383 -7.7154 8.3739 0.0281 120.7839 50.4511 -12.8108 -22.6758 9.1839 37.6805 1.0146 -7.5375 -9.3141 9.0058 -3258.6311 -642.5013 -138.0594 16.2663 302.4434 -57.4559 14.0135 42.4031 25.7008 -636.2976 -686.4435 -154.9655 46.6220 20.7772 19.3143 0 -675.62822 4.278E-9 1.277E-4 7.2602857,-0.0944575,-7.1658283,-5.7361911,6.2257925,0.0209142 C01 [X(C7H10N6O1)] 2.1887853 2.7449577 0.1371419 @ -0.000123720 -0.000196563 -0.000149764 -0.000061241 -0.000041203 0.000396216 0.000022118 0.000141466 0.000038064 0.000156463 0.000128744 -0.000014871 -0.000095869 -0.000082516 0.000061204 0.000103532 0.000287579 -0.000058285 0.000089357 0.000122445 0.000001750 0.000198957 -0.000040972 -0.000211600 -0.000093981 -0.000181762 -0.000061230 -0.000091511 0.000211443 -0.000090107 0.000027693 -0.000273931 0.000020873 -0.000304716 -0.000273729 0.000172224 0.000022378 0.000175932 -0.000051401 0.000085238 -0.000241479 0.000004946 0.000059655 0.000029384 -0.000208777 0.000057830 0.000180888 0.000045548 -0.000049752 0.000135011 0.000036929 -0.000105450 -0.000041532 -0.000096188 0.000046647 -0.000033914 0.000020680 0.000020471 -0.000044918 0.000043382 -0.000000215 0.000026300 -0.000013310 -0.000055873 -0.000039395 -0.000013150 0.000025331 0.000004811 0.000004249 0.000066659 0.000047911 0.000122617 184.11449999999996 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000196443 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.11449999999996 0 1 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3762.inp" -scrdir="/scratch/" chk=000196443-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 000196443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 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 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| 0.000410 0.000128 0.124363 0.035209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.9145549371 160 376 160 51 51 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 24 24 24 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 0 184.11449999999996 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943167 0.000000 2.740992 2.432724 0.000000 4.967177 2.300387 2.413014 0.000000 7.407510 3.579401 4.807653 2.475646 0.000000 8.555374 3.780411 5.915402 4.152047 2.458336 0.000000 8.059114 3.230983 5.663150 4.822017 4.250344 2.348815 0.000000 6.200135 1.413681 3.572946 2.335466 2.463481 2.392282 2.486578 0.000000 4.069980 1.407761 1.369540 1.352873 3.519073 4.558864 4.532258 2.259491 0.000000 6.172609 2.262502 3.519336 1.403275 1.369045 2.761047 3.765393 1.436133 2.186065 0.000000 2.394262 3.786529 1.467938 2.923809 5.382420 6.932901 6.995501 4.726438 2.482445 4.284178 0.000000 7.524412 2.618227 4.949127 3.653099 2.867111 1.376186 1.386205 1.412455 3.664447 2.456050 6.137706 0.000000 1.480351 4.761833 2.454101 4.143197 6.551631 8.033946 7.943311 5.800979 3.604380 5.456455 1.529785 7.183450 0.000000 8.431877 4.063172 5.781770 3.632402 1.363095 1.368378 3.600044 2.689157 4.423550 2.283400 6.550821 2.354833 7.697578 0.000000 4.908559 1.017614 2.761284 3.270878 4.537012 4.361786 3.224845 2.186485 2.170155 3.256661 4.221452 3.048684 5.025297 4.871192 0.000000 2.679535 4.366796 2.124118 3.555132 5.945604 7.501472 7.536996 5.316769 3.135841 4.883675 1.107923 6.707171 2.163845 7.114202 4.739919 0.000000 3.375645 3.950042 2.090990 2.434519 4.738990 6.581584 7.009455 4.589649 2.544936 3.833895 1.102768 5.982822 2.184210 6.004634 4.603461 1.792019 0.000000 2.348557 2.683386 1.020716 3.330997 5.614961 6.414625 5.786768 4.023053 2.097022 4.273285 2.122379 5.300886 2.636276 6.465082 2.621192 2.596558 2.982137 0.000000 2.144919 5.760944 3.411738 4.858266 7.216380 8.894493 8.955108 6.726978 4.516545 6.227864 2.172081 8.125524 1.108691 8.439453 6.080199 2.453240 2.566785 3.662240 0.000000 2.137603 4.712399 2.756526 4.103629 6.350579 7.786064 7.742309 5.652169 3.646861 5.309316 2.179367 6.978481 1.108769 7.452475 5.006316 3.088052 2.499460 2.968404 1.813116 0.000000 9.423604 5.155742 6.794194 4.544612 2.091857 2.087263 4.435613 3.783235 5.451935 3.274888 7.464378 3.322421 8.610272 1.094516 5.963389 8.010442 6.827278 7.517358 9.291957 8.341571 0.000000 9.072696 4.234832 6.667319 5.683634 4.754353 2.482617 1.018029 3.368023 5.504705 4.513634 7.979506 2.058442 8.936896 3.846467 4.236829 8.518050 7.944835 6.804731 9.941620 8.706751 4.483037 0.000000 7.619869 3.058098 5.409145 5.021090 4.919431 3.295438 1.014626 2.776335 4.455234 4.189860 6.822765 2.119455 7.683094 4.460135 2.737535 7.335442 6.995024 5.358314 8.733867 7.523634 5.366295 1.758565 0.000000 0.988196 5.766260 3.662442 5.826301 8.235416 9.360914 8.806151 7.023791 4.948507 7.016568 3.275922 8.319819 2.044210 9.251585 5.672870 3.575249 4.165501 3.218420 2.427527 2.434028 10.236516 9.811383 8.332669 0.000000 C7H10N6O 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 0 184.11449999999996 AuxInfo=1/0/N:11,13,14,8,12,10,9,7,3,6,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,13.2/rA:24ONNN2N2N2NC3C3C3CC3CC3HHHHHHHHHH/rB:;;;;;;s2;s2s3s4;s4s5s8;s3;s6s7s8;s1s11;s5s6;s2;s11;s11;s3;s13;s13;s14;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8542595 0.3169521 0.2755587 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= 5460 NPrTT= 28290 LenC2= 4916 LenP2D= 16735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.53D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -675.415691273952 -675.395998956238 0.019692317715 -675.579408301220 -0.183409344982 -675.588480873516 -0.009072572296 -675.625632220028 -0.037151346512 -675.627853017145 -0.002220797118 -675.628263883720 -0.000410866574 -675.628292814801 -0.000028931082 -675.628296971413 -0.000004156612 -675.628231858112 0.000065113301 -675.628232037393 -0.000000179281 -675.628232083315 -0.000000045922 -675.628232166868 -0.000000083553 -675.628232171205 -0.000000004337 -675.628232171421 -0.000000000216 -675.628232171458 -0.000000000038 -675.628232171471 -0.000000000012 -675.628232171 17 6.726455282139e+02 -3.285347283723e+03 1.083158968400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 4.00D+02 1.34D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.27D+02 2.12D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 1.11D+00 9.09D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 7.21D-04 2.16D-03. 55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.25D-07 4.45D-05. 11 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 1.43D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.22D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.994 0.204 126.621 -5.818 -0.802 61.445 340.488 -2.071 278.558 -19.489 -4.198 94.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT856.900S 2017-10-31T14:01:43.000+01:00 -18.78174 -14.06047 -14.03244 -14.01839 -13.98214 -13.97870 -13.97573 -10.00999 -9.98622 -9.96328 -9.95172 -9.94418 -9.94124 -9.93919 -0.95212 -0.94506 -0.89225 -0.85829 -0.84715 -0.80699 -0.77148 -0.70981 -0.67758 -0.59928 -0.58760 -0.58179 -0.55570 -0.53486 -0.49983 -0.48442 -0.47006 -0.46530 -0.44447 -0.42388 -0.41695 -0.40748 -0.39748 -0.37173 -0.36054 -0.35414 -0.34558 -0.30862 -0.30666 -0.26794 -0.24806 -0.24202 -0.23467 -0.21568 -0.19361 -0.18358 -0.17849 -0.03670 -0.02485 0.01119 0.01854 0.02783 0.06099 0.08013 0.09215 0.10433 0.11197 0.11269 0.11329 0.12475 0.14746 0.15632 0.16377 0.16874 0.18033 0.19006 0.20564 0.21231 0.22035 0.22856 0.24336 0.25154 0.25881 0.26925 0.27911 0.28333 0.30291 0.30654 0.31771 0.32838 0.33664 0.34697 0.34991 0.36107 0.36866 0.38178 0.39914 0.40603 0.41539 0.41769 0.43166 0.43488 0.45172 0.49465 0.50467 0.51135 0.51498 0.55568 0.56915 0.58078 0.59827 0.61509 0.62028 0.63031 0.63810 0.65922 0.67401 0.68230 0.70195 0.73429 0.74409 0.75939 0.77259 0.79717 0.81877 0.82656 0.84323 0.86833 0.87870 0.89359 0.91086 0.93557 0.95462 0.98680 0.99291 1.01160 1.04910 1.06522 1.08497 1.09801 1.12394 1.14436 1.19409 1.20510 1.26172 1.33437 1.38217 1.41330 1.47044 1.48288 1.54164 1.59554 22.34704 22.44519 22.48101 22.51161 22.58472 22.59988 22.68820 31.45572 31.46239 31.49862 31.53584 31.55136 31.58778 41.44355 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 24 O N N N N N N C C C C C C C H H H H H H H H H H -0.485746 -0.471909 -0.359940 -0.088091 0.007083 -0.068362 -0.637492 0.145542 0.183563 -0.075239 -0.344404 0.146758 -0.320371 -0.395332 0.292967 0.232238 0.269992 0.321128 0.204707 0.214071 0.238389 0.334437 0.298001 0.358007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N N N C C C C C C C -0.127739 -0.178942 -0.038811 -0.088091 0.007083 -0.068362 -0.005053 0.145542 0.183563 -0.075239 0.157827 0.146758 0.098407 -0.156942 0.00000 2.14091695e+00 2.75875967e+00 3.87513792e-01 1.95994456e+02 2.03997687e-01 1.26621180e+02 -5.81793380e+00 -8.01734320e-01 6.14451195e+01 -9.0532 0.0009 0.0010 0.0011 1.3134 8.2500 10.1579 58.3872 87.4688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2923 58.2814 87.4673 119.2395 145.4730 160.0638 223.6517 240.3879 261.6400 272.2304 306.0501 343.9041 418.9422 432.8387 472.3860 496.8138 510.6138 536.1878 559.0235 568.1490 588.8110 647.5738 659.9309 696.9944 783.8125 790.4043 848.5148 857.5143 902.2605 925.2311 950.9547 987.3829 1033.5608 1073.2553 1102.9701 1111.3313 1166.9835 1188.2549 1207.9691 1248.4754 1265.4332 1285.9012 1300.7612 1325.9598 1353.6431 1358.2854 1381.8335 1399.8919 1419.6312 1466.5748 1470.9610 1477.3821 1512.1542 1601.3560 1620.2062 1650.3211 2967.5474 2987.4261 3033.0068 3086.2308 3157.9186 3552.2643 3567.0317 3592.6886 3597.6720 3710.2739 4.5915 4.3721 4.2036 2.4638 3.3970 4.6377 1.7928 3.8625 1.6694 2.5448 2.3508 4.1333 3.4434 1.1494 4.1857 1.1411 2.7386 1.8040 4.0575 2.9533 5.6024 8.7057 5.2788 9.0666 11.4535 3.4303 7.6053 3.3366 2.7205 1.4203 2.2849 3.7894 3.2204 1.8648 4.9963 2.0468 1.4673 1.8855 1.1601 1.8990 1.6325 8.8008 2.4655 1.9442 4.8767 1.5358 3.0540 1.4617 1.9595 1.1607 1.1277 1.6084 5.1744 1.4932 4.4807 5.5187 1.0557 1.0687 1.1066 1.0969 1.0916 1.0455 1.0772 1.0809 1.0668 1.1037 0.0002 0.0087 0.0189 0.0206 0.0424 0.0700 0.0528 0.1315 0.0673 0.1111 0.1297 0.2880 0.3561 0.1269 0.5503 0.1659 0.4207 0.3056 0.7471 0.5617 1.1444 2.1510 1.3545 2.5951 4.1458 1.2626 3.2261 1.4456 1.3049 0.7163 1.2174 2.1767 2.0269 1.2656 3.5812 1.4894 1.1773 1.5686 0.9974 1.7440 1.5402 8.5740 2.4578 2.0139 5.2648 1.6694 3.4358 1.6877 2.3267 1.4709 1.4376 2.0684 6.9711 2.2560 6.9300 8.8558 5.4773 5.6196 5.9975 6.1558 6.4138 7.7732 8.0752 8.2198 8.1357 8.9521 2.7600 6.2337 8.0919 11.7962 0.7572 3.2800 100.8923 3.1571 88.1375 88.5976 10.5302 20.2914 17.0742 50.0429 8.4544 94.4137 70.0078 193.8823 0.2707 59.1574 0.4268 1.9185 13.4045 0.0728 8.9275 3.8169 21.8370 24.7539 0.3298 13.3467 10.3849 20.0421 69.6689 13.1134 29.2584 16.5907 61.8677 70.3582 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