Gaussian 09 GINC-KIMIK2022 CBGUSER 000035721 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 1 1 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24008.inp" -scrdir="/scratch/" chk=000035721.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035721 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 8 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 21 22 9 23 24 25 1.23 1.5219 1.5219 1.5219 1.5219 1.5203 1.0967 1.0967 1.094 1.0949 1.0927 1.0941 1.094 1.094 1.094 1.0926 1.0951 1.5205 1.0932 1.094 1.5068 1.0927 1.0928 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 8 8 21 1 1 7 8 8 8 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 22 21 22 22 7 9 9 23 24 25 24 25 25 109.4753 109.4605 109.4779 109.4758 109.4687 109.4691 109.8648 107.8145 107.9593 111.4352 111.3043 108.3312 108.7629 107.9272 110.2184 109.8913 111.4036 108.5736 108.3869 108.6993 108.3941 110.381 110.5503 110.362 108.8184 110.3071 107.9118 111.4975 109.8281 108.4099 113.8503 111.9599 111.4034 104.9073 105.2539 109.0241 122.951 120.9686 116.0761 109.6173 109.626 109.7078 110.2318 108.8802 108.7592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 10 10 10 11 11 11 3 3 21 21 22 22 1 1 1 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 21 22 8 21 22 8 21 22 1 9 1 9 1 9 23 24 25 23 24 25 59.6734 -178.7094 -61.8741 179.675 -58.7078 58.1275 -60.3301 61.287 178.1224 50.5912 169.7721 -71.8095 -69.401 49.7799 168.1984 170.6003 -70.2188 48.1997 60.0931 -179.9098 -59.9313 -179.9057 -59.9085 60.07 -59.9072 60.09 -179.9316 -49.4728 73.1375 -168.6005 -169.4804 -46.8701 71.3919 70.5168 -166.8729 -48.6109 177.4502 58.6642 -63.7168 58.0233 -60.7628 176.8563 -63.0254 178.1885 55.8076 -0.9743 179.7694 121.7644 -57.4918 -123.2598 57.4839 -117.7663 121.111 1.7438 61.5058 -59.6168 -178.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3617 LenP2D= 12745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.81D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00235 0.00308 0.00363 0.00466 0.00495 0.00673 0.02625 0.03611 0.04602 0.04685 0.04880 0.05142 0.05232 0.05323 0.05724 0.05765 0.05788 0.05808 0.05819 0.05874 0.07140 0.07240 0.08922 0.09143 0.12525 0.12603 0.14612 0.14922 0.15923 0.15982 0.16000 0.16000 0.16000 0.16001 0.16007 0.16103 0.16239 0.16319 0.16720 0.17217 0.21557 0.23919 0.24986 0.26164 0.29569 0.30182 0.30223 0.30430 0.31527 0.32800 0.33726 0.34059 0.34122 0.34235 0.34267 0.34331 0.34343 0.34352 0.34359 0.34364 0.34409 0.34473 0.34489 0.34555 0.34601 0.34853 0.37770 0.89557 RFO step: Lambda=-1.34782077D-07. 1 2 3 0.00206731 0.00000359 0.00000000 0.00000343 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.37578 2.92762 2.88640 2.89511 2.88653 2.90048 2.08398 2.08424 2.08004 2.08039 2.07725 2.07955 2.07976 2.07963 2.08001 2.07707 2.08030 2.93842 2.09137 2.09062 2.85818 2.09177 2.09136 2.07858 1.93727 1.87619 1.93663 1.90009 1.91355 1.89905 2.02185 1.86051 1.85881 1.92293 1.92226 1.87040 1.90356 1.90071 1.91297 1.91635 1.91948 1.91062 1.90260 1.90603 1.90332 1.91864 1.91450 1.91856 1.90292 1.91341 1.90055 1.91964 1.91666 1.91053 1.89563 1.96969 1.96859 1.87707 1.88059 1.86827 2.08695 2.15618 2.04006 1.93466 1.93650 1.92148 1.86321 1.90256 1.90415 1.04300 -3.09386 -1.10115 3.11921 -1.01765 0.97507 -1.08938 1.05695 3.04966 0.93702 3.02813 -1.16530 -1.12477 0.96635 3.05610 3.08276 -1.10931 0.98044 1.02793 3.12443 -1.06192 3.12784 -1.05884 1.03799 -1.07063 1.02586 3.12270 -0.96820 1.13418 -3.05921 -3.11432 -1.01194 1.07786 1.09257 -3.08824 -0.99844 3.11775 1.03808 -1.08205 1.00461 -1.07506 3.08799 -1.05507 -3.13474 1.02831 -0.01857 3.12461 2.11830 -1.02170 -2.15623 0.98695 -2.09702 2.11912 0.00945 1.04291 -1.02413 -3.13380 -0.00009 0.00011 0.00002 -0.00007 0.00002 0.00007 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00010 -0.00004 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00006 0.00000 0.00006 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00004 0.00000 0.00004 0.00011 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00016 -0.00012 0.00004 -0.00011 0.00010 -0.00009 0.00011 -0.00006 0.00006 -0.00003 0.00001 -0.00010 -0.00004 -0.00005 0.00009 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00006 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00009 -0.00007 -0.00001 -0.00002 -0.00004 -0.00004 0.00007 0.00004 -0.00014 0.00008 0.00002 0.00007 -0.00007 -0.00043 -0.00044 -0.00056 -0.00054 -0.00055 -0.00067 -0.00069 -0.00070 -0.00082 -0.00019 -0.00027 -0.00025 -0.00008 -0.00015 -0.00014 0.00004 -0.00004 -0.00002 -0.00168 -0.00167 -0.00167 -0.00162 -0.00161 -0.00160 -0.00161 -0.00160 -0.00159 -0.00221 -0.00220 -0.00215 -0.00251 -0.00250 -0.00245 -0.00238 -0.00237 -0.00233 0.00053 0.00061 0.00056 0.00055 0.00063 0.00058 0.00069 0.00077 0.00072 -0.00008 -0.00006 -0.00010 -0.00007 -0.00017 -0.00014 -0.00133 -0.00129 -0.00116 -0.00136 -0.00132 -0.00119 -0.00003 0.00017 -0.00001 -0.00007 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00023 -0.00008 0.00000 0.00003 -0.00001 0.00015 -0.00013 -0.00004 -0.00003 0.00007 -0.00014 -0.00003 0.00002 -0.00001 0.00003 0.00015 -0.00011 -0.00007 -0.00015 0.00005 0.00014 0.00012 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00008 -0.00021 0.00001 0.00013 0.00004 0.00011 -0.00004 -0.00005 -0.00001 0.00012 0.00009 -0.00009 0.00012 -0.00004 -0.00008 0.00009 -0.00034 -0.00013 0.00031 0.00023 -0.00014 -0.00073 -0.00086 -0.00070 -0.00069 -0.00083 -0.00066 -0.00060 -0.00073 -0.00057 -0.00088 -0.00092 -0.00090 -0.00103 -0.00107 -0.00105 -0.00107 -0.00110 -0.00108 -0.00060 -0.00057 -0.00056 -0.00054 -0.00052 -0.00051 -0.00057 -0.00054 -0.00053 -0.00113 -0.00115 -0.00113 -0.00101 -0.00103 -0.00102 -0.00098 -0.00100 -0.00099 0.00031 0.00022 0.00039 0.00046 0.00037 0.00054 0.00027 0.00018 0.00035 0.00015 -0.00026 0.00013 -0.00027 0.00013 -0.00028 -0.00312 -0.00334 -0.00286 -0.00270 -0.00292 -0.00244 -0.00005 0.00020 0.00003 -0.00007 0.00000 0.00016 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00021 -0.00011 -0.00001 0.00006 0.00015 0.00003 -0.00009 -0.00015 0.00007 -0.00002 -0.00003 -0.00009 0.00008 -0.00005 0.00004 0.00004 -0.00015 -0.00012 -0.00006 0.00004 0.00017 0.00012 0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00012 -0.00015 0.00001 0.00013 0.00001 0.00012 -0.00005 -0.00003 0.00008 0.00005 0.00007 -0.00011 0.00008 -0.00008 -0.00001 0.00014 -0.00048 -0.00005 0.00032 0.00030 -0.00021 -0.00116 -0.00130 -0.00126 -0.00123 -0.00137 -0.00133 -0.00129 -0.00143 -0.00139 -0.00107 -0.00119 -0.00115 -0.00111 -0.00122 -0.00118 -0.00103 -0.00115 -0.00111 -0.00228 -0.00224 -0.00222 -0.00216 -0.00212 -0.00211 -0.00218 -0.00214 -0.00212 -0.00334 -0.00335 -0.00328 -0.00352 -0.00353 -0.00347 -0.00337 -0.00338 -0.00331 0.00084 0.00083 0.00094 0.00101 0.00100 0.00111 0.00096 0.00095 0.00106 0.00006 -0.00031 0.00003 -0.00035 -0.00004 -0.00042 -0.00445 -0.00463 -0.00402 -0.00405 -0.00424 -0.00363 2.37572 2.92782 2.88642 2.89504 2.88653 2.90064 2.08394 2.08421 2.08003 2.08038 2.07723 2.07954 2.07975 2.07963 2.07998 2.07705 2.08030 2.93837 2.09138 2.09061 2.85839 2.09166 2.09135 2.07864 1.93742 1.87622 1.93654 1.89994 1.91362 1.89903 2.02183 1.86042 1.85888 1.92288 1.92230 1.87044 1.90342 1.90060 1.91291 1.91638 1.91965 1.91074 1.90262 1.90600 1.90331 1.91867 1.91445 1.91859 1.90280 1.91326 1.90056 1.91976 1.91666 1.91065 1.89558 1.96966 1.96867 1.87712 1.88066 1.86815 2.08703 2.15610 2.04005 1.93479 1.93602 1.92143 1.86353 1.90286 1.90394 1.04184 -3.09516 -1.10240 3.11798 -1.01902 0.97374 -1.09067 1.05552 3.04827 0.93594 3.02695 -1.16645 -1.12588 0.96513 3.05492 3.08173 -1.11046 0.97934 1.02565 3.12219 -1.06415 3.12568 -1.06097 1.03589 -1.07281 1.02372 3.12058 -0.97154 1.13083 -3.06249 -3.11784 -1.01547 1.07439 1.08921 -3.09161 -1.00175 3.11859 1.03891 -1.08111 1.00562 -1.07406 3.08910 -1.05411 -3.13379 1.02937 -0.01851 3.12430 2.11834 -1.02205 -2.15627 0.98653 -2.10147 2.11449 0.00543 1.03886 -1.02837 -3.13743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000023 0.008478 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.690885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 8 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 21 22 9 23 24 25 1.2572 1.5492 1.5274 1.532 1.5275 1.5349 1.1028 1.1029 1.1007 1.1009 1.0992 1.1005 1.1006 1.1005 1.1007 1.0991 1.1008 1.5549 1.1067 1.1063 1.5125 1.1069 1.1067 1.0999 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 8 8 21 1 1 7 8 8 8 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 22 21 22 22 7 9 9 23 24 25 24 25 25 110.9971 107.4978 110.9605 108.867 109.6384 108.8078 115.8435 106.5992 106.5017 110.1758 110.1371 107.1658 109.0661 108.9029 109.605 109.7987 109.9783 109.4706 109.0112 109.2072 109.0519 109.9298 109.6929 109.9256 109.0292 109.63 108.8935 109.9871 109.8163 109.4653 108.6117 112.8548 112.7918 107.5484 107.7497 107.0437 119.5732 123.5399 116.8868 110.8477 110.9532 110.0926 106.7542 109.0087 109.0999 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 10 10 10 11 11 11 3 3 21 21 22 22 1 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 21 22 8 21 22 8 21 22 1 9 1 9 1 9 23 24 25 23 24 59.7593 -177.2653 -63.0911 178.7177 -58.3069 55.8673 -62.4168 60.5587 174.7329 53.6871 173.4993 -66.7666 -64.4445 55.3676 175.1017 176.6291 -63.5588 56.1753 58.8961 179.0165 -60.8436 179.2123 -60.6673 59.4726 -61.3428 58.7776 178.9175 -55.4737 64.9835 -175.2796 -178.4373 -57.9801 61.7567 62.5998 -176.943 -57.2062 178.634 59.4776 -61.9969 57.5598 -61.5966 176.9289 -60.4511 -179.6076 58.918 -1.0641 179.0269 121.3699 -58.5391 -123.543 56.548 -120.1507 121.4164 0.5412 59.7544 -58.6785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328884 0.000000 2.827172 1.521901 0.000000 4.991824 1.521884 2.485303 0.000000 5.195977 1.521911 2.485098 2.485320 0.000000 4.930792 1.521937 2.485386 2.485232 2.485259 0.000000 2.420644 2.489972 1.520308 2.917701 3.832344 2.924751 0.000000 1.230014 3.872271 2.548097 4.341073 5.032287 4.310669 1.520531 0.000000 2.385576 5.057965 3.918664 5.289489 6.363493 5.269685 2.568439 1.506848 0.000000 2.778594 2.130788 1.096720 3.425902 2.680223 2.702270 2.175500 2.811304 4.233162 0.000000 2.854728 2.132651 1.096693 2.709358 2.677625 3.427036 2.173848 2.847451 4.255213 1.778227 0.000000 4.852717 2.141055 2.629572 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.13253 0.85914 0.97968 0.86043 1.34477 1.09831 0.93497 0.41753 0.20287 0.33794 1.15944 0.83085 0.83113 0.75782 1.00599 0.99850 0.99559 0.18858 0.16660 0.15146 1.17434 0.81409 0.73750 0.63897 0.73013 0.90453 0.99470 -0.00399 0.06593 0.33558 1.17427 0.81421 0.73937 0.70892 0.98673 0.88843 0.80859 0.20359 0.14494 0.09558 1.17429 0.81419 0.74140 0.70299 0.84424 0.84014 0.99366 0.11818 0.11201 0.20183 1.17427 0.81421 0.73933 0.70850 0.98812 0.91330 0.78242 0.20723 0.15852 0.07873 1.17415 0.81412 0.72540 0.63258 0.88062 0.90362 0.94419 0.07978 0.14488 0.18258 1.17463 0.81388 0.79582 0.32455 0.91908 0.88287 0.65856 0.06455 0.00768 0.15456 1.17414 0.81426 0.72911 0.70890 0.91199 0.91920 0.93317 0.18044 0.18921 0.18837 0.51069 0.18897 0.51117 0.19138 0.50950 0.21073 0.50939 0.22316 0.51116 0.21461 0.50895 0.21679 0.50944 0.22493 0.50905 0.21714 0.50935 0.20963 0.51115 0.21797 0.50935 0.22238 0.51341 0.22649 0.51302 0.22489 0.50716 0.25107 0.50743 0.25208 0.50446 0.20811 -7.5260 3.1194 0.0103 8.1468 -31.9970 -51.7999 -47.5592 8.1800 -0.0332 0.0218 11.7883 -8.0145 -3.7738 8.1800 -0.0332 0.0218 -28.7519 -3.6623 -0.0310 -14.1923 15.8857 0.0065 -4.3808 -1.1099 -0.1224 0.0467 -1348.8183 -327.9570 -205.6519 32.5589 -0.7448 -4.7544 -0.7816 -0.2422 0.4972 -317.1330 -282.2024 -80.5928 0.4081 0.2482 -6.3730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238523 0.000000 2.689741 1.549230 0.000000 5.009454 1.527415 2.535530 0.000000 4.928483 1.532027 2.484849 2.488676 0.000000 4.970091 1.527484 2.535031 2.496885 2.487813 0.000000 2.434757 2.613239 1.534865 3.099365 3.905825 3.124380 0.000000 1.257206 3.943187 2.509397 4.514568 4.982661 4.509583 1.554947 0.000000 2.443239 5.214153 3.912268 5.577408 6.395578 5.594092 2.613926 1.512486 0.000000 2.577984 2.142992 1.102795 3.460738 2.652258 2.735145 2.177053 2.724304 4.167405 0.000000 2.632821 2.141790 1.102932 2.755727 2.629873 3.458326 2.176663 2.747887 4.175222 1.774985 0.000000 4.876779 2.154747 2.712179 1.100708 2.749272 3.449878 3.341016 4.522253 5.612376 3.703070 2.475427 0.000000 6.056181 2.152783 3.481353 1.100893 2.670614 2.750948 4.134591 5.585583 6.639551 4.273769 3.712702 1.801225 0.000000 5.025808 2.160561 2.826977 1.099234 3.447522 2.699933 2.807423 4.278148 5.092241 3.809798 3.213360 1.801848 1.796391 0.000000 4.801672 2.157890 2.688778 3.444458 1.100452 2.721903 4.149042 5.027016 6.480850 2.381844 2.946133 3.740481 3.689045 4.286745 0.000000 5.994321 2.160495 3.450099 2.720306 1.100560 2.703427 4.748467 5.958001 7.316102 3.658911 3.650523 3.122219 2.434169 3.702623 1.802191 0.000000 4.856531 2.158446 2.706163 2.707911 1.100494 3.444184 4.148863 5.050329 6.488498 3.005149 2.377426 2.506265 2.988099 3.735504 1.799520 1.802178 0.000000 4.828748 2.154323 2.724999 3.450140 2.731797 1.100694 3.405351 4.539614 5.670013 2.463490 3.698422 4.281867 3.753029 3.706050 2.502061 3.073644 3.735964 0.000000 4.963974 2.160869 2.811600 2.714849 3.447978 1.099136 2.816293 4.250632 5.088523 3.160896 3.808349 3.708534 3.093040 2.451943 3.738935 3.699602 4.287420 1.801854 0.000000 6.025146 2.152687 3.482201 2.735545 2.684401 1.100847 4.145826 5.577495 6.645515 3.708589 4.271884 3.749186 2.528723 3.047123 3.034071 2.430230 3.691053 1.801370 1.796214 0.000000 3.131432 2.917115 2.213617 3.502290 4.304239 2.847288 1.106703 2.163416 2.840025 2.570320 3.117786 4.025120 4.397728 3.045217 4.450550 5.021596 4.784338 3.041457 2.260566 3.876426 0.000000 3.145246 2.934620 2.212537 2.837104 4.300156 3.573466 1.106311 2.165793 2.828387 3.116658 2.551926 2.953832 3.885798 2.296702 4.780587 5.031604 4.420494 4.123104 3.134965 4.447669 1.779449 0.000000 3.165838 5.429497 4.278120 5.863180 6.702248 5.503023 2.891069 2.168993 1.106919 4.438414 4.781035 6.092347 6.859855 5.276674 6.733545 7.553466 6.964291 5.517707 4.860448 6.539437 2.672999 3.197103 0.000000 3.173360 5.425399 4.264961 5.480390 6.683507 5.899453 2.884603 2.170152 1.106698 4.762255 4.419623 5.432690 6.531414 4.875181 6.939457 7.543902 6.703196 6.167487 5.314901 6.880805 3.207283 2.653490 1.776603 0.000000 2.585049 6.077333 4.663315 6.515655 7.131292 6.519854 3.547127 2.154189 1.099938 4.774283 4.788944 6.456911 7.596104 6.108466 7.125697 8.112089 7.143881 6.492852 6.089660 7.593932 3.834309 3.824001 1.796739 1.797577 0.000000 3.0640093 0.7500144 0.7017555 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3607 LenP2D= 12658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.43D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.289676869110 -405.367641367399 -0.077964498289 -405.450111850999 -0.082470483600 -404.955336706497 0.494775144502 -405.469094360679 -0.513757654182 -405.518970465537 -0.049876104857 -405.519551425138 -0.000580959602 -405.519679225321 -0.000127800183 -405.519685252219 -0.000006026897 -405.519707085962 -0.000021833743 -405.519707167902 -0.000000081941 -405.519707177821 -0.000000009919 -405.519707280145 -0.000000102324 -405.519707284478 -0.000000004334 -405.519707284534 -0.000000000055 -405.519707284534 0.000000000000 -405.519707285 16 4.038900377438e+02 -1.914440718692e+03 6.131959459971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29224951. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96094773e+00 1.22726975e+00 4.05817701e-03 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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001695053 -0.041275490 -0.000252614 -0.001856144 0.004644310 -0.000128465 0.006939225 0.000543512 0.000779677 -0.008733058 -0.000278102 0.001056323 0.002789837 0.002177712 0.000212939 -0.009286682 -0.000237545 -0.000717852 0.004695548 -0.003307842 -0.001793728 0.010035980 0.019938691 0.001034323 -0.000632878 -0.003593343 -0.001220832 0.001081510 -0.002989659 0.002536679 0.000579573 -0.002705791 -0.002796108 0.001117738 -0.000591891 -0.004139795 -0.004094114 0.001459354 -0.001667336 0.002470134 0.001678604 -0.000950687 -0.000623983 -0.003702712 0.002556794 -0.004368902 0.000163933 0.000040918 -0.000637670 -0.003527228 -0.002909348 0.001393257 -0.000981290 0.003952767 0.002523242 0.001744251 0.001130000 -0.003988663 0.001217265 0.001918245 -0.001650849 0.006830892 0.004083506 -0.001149682 0.006920256 -0.003485200 0.000835212 0.008772645 0.004615548 0.000887106 0.009175877 -0.004067916 0.003369317 -0.002076410 0.000212161 0.041275490 0.006371926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.528340217492 -405.528365732482 -0.000025514990 -405.528365784486 -0.000000052004 -405.528365774519 0.000000009967 -405.528365812129 -0.000000037610 -405.528365812416 -0.000000000287 -405.528365812444 -0.000000000027 -405.528365812445 -0.000000000002 -405.528365812 8 4.034433951757e+02 -1.901948058028e+03 6.073497395719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29223511. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -18.890344 -14.298896 -10.129056 -10.115143 -10.112264 -10.112198 -10.110629 -10.068861 -10.016485 -1.097811 -1.088550 -0.882010 -0.847753 -0.846731 -0.814060 -0.772100 -0.719179 -0.645364 -0.639661 -0.630143 -0.603787 -0.587545 -0.560364 -0.547644 -0.544659 -0.526726 -0.526247 -0.525097 -0.521568 -0.514668 -0.512500 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May 4 10:58:17 2017 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 25 O N C C C C C C C H H H H H H H H H H H H H H H H -0.168168 -0.085957 -0.391780 -0.564641 -0.542927 -0.564625 -0.481927 0.203815 -0.748789 0.300339 0.297452 0.279777 0.267446 0.274234 0.274268 0.265626 0.273810 0.281017 0.270881 0.268264 0.260095 0.262088 0.241771 0.240496 0.287435 1.00000 -10.11220 -10.11063 -10.06886 -10.01648 -1.09781 -1.08855 -0.88201 -0.84775 -0.84673 -0.81406 -0.77210 -0.71918 -0.64536 -0.63966 -0.63014 -0.60379 -0.58754 -0.56036 -0.54764 -0.54466 -0.52673 -0.52625 -0.52510 -0.52157 -0.51467 -0.51250 -0.47803 -0.47703 -0.45791 -0.43739 -0.33567 -0.19629 -0.14888 -0.09674 -0.09475 -0.09258 -0.08793 -0.06688 -0.05232 -0.04290 -0.03071 -0.02335 -0.01642 -0.01097 -0.00943 -0.00230 0.01125 0.01700 0.02774 0.04802 0.05294 0.06541 0.07550 0.07688 0.08406 0.10540 0.11950 0.12281 0.12790 0.13162 0.14241 0.14979 0.16221 0.16725 0.16983 0.17955 0.20207 0.21512 0.21673 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0.08362 0.04195 0.07409 0.92710 -0.10012 0.08066 -0.14187 -0.04932 -0.01957 0.00357 -0.00464 -0.02870 -0.08993 -0.09428 0.00248 -0.02239 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.13257 0.85911 0.98054 0.87525 1.35575 1.06632 0.93641 0.43504 0.20341 0.34903 1.15947 0.83084 0.82989 0.77769 0.99941 0.99266 0.99076 0.20690 0.16819 0.16330 1.17439 0.81408 0.73758 0.64479 0.71044 0.90647 0.99132 -0.01292 0.07793 0.28504 1.17429 0.81423 0.73828 0.71196 0.97514 0.89124 0.80617 0.19937 0.14737 0.09705 1.17431 0.81419 0.73942 0.70684 0.87705 0.80080 0.98893 0.14270 0.08978 0.20609 1.17429 0.81423 0.73830 0.71143 0.97567 0.91561 0.78107 0.19912 0.16164 0.08083 1.17422 0.81417 0.72323 0.66236 0.85851 0.89837 0.93769 0.08991 0.14010 0.21570 1.17472 0.81393 0.79852 0.33885 0.91577 0.86279 0.64473 0.04260 0.00049 0.15366 1.17417 0.81429 0.72653 0.72619 0.89498 0.92465 0.92803 0.16498 0.20453 0.19709 0.50759 0.20148 0.50812 0.20432 0.50674 0.21955 0.50643 0.22751 0.50836 0.22050 0.50648 0.22039 0.50667 0.22879 0.50650 0.22083 0.50662 0.21997 0.50839 0.22286 0.50642 0.22749 0.50668 0.23653 0.50693 0.23386 0.50052 0.25155 0.50072 0.25176 0.50182 0.21279 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 25 O N C C C C C C C H H H H H H H H H H H H H H H H -0.193429 -0.119106 -0.329127 -0.555103 -0.540108 -0.552182 -0.514264 0.253944 -0.755449 0.290923 0.287556 0.273706 0.266056 0.271141 0.273135 0.264544 0.272672 0.273404 0.268752 0.266088 0.256782 0.259214 0.247938 0.247522 0.285390 1.00000 -2.74351838e+00 1.31361439e+00 7.68344399e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9733 3.3389 0.0195 7.7315 -28.1496 -51.8452 -47.8583 7.9072 -0.1455 -0.0024 14.4681 -9.2275 -5.2406 7.9072 -0.1455 -0.0024 -16.9695 -3.5392 -0.1626 -13.1128 16.0839 -0.1542 -4.5693 -1.0731 -0.1829 0.0188 -1359.7750 -333.7039 -208.0493 33.4268 1.6068 9.3031 -0.2678 2.1940 0.6597 -321.7346 -291.1469 -81.7929 0.5105 1.4136 -3.4656 0 -405.5283658 4.775E-9 4.82E-5 10.7566724,-6.8604298,-3.8962425,5.8788257,-0.1081933,-0.001817 C01 [X(C7H16N1O1)] -2.5564755 1.2253912 0.0026493 @ 0.000017024 0.000087006 -0.000031753 -0.000106486 0.000000352 0.000000180 0.000075994 -0.000131945 -0.000011901 -0.000019803 0.000056613 -0.000065236 0.000031421 0.000053049 -0.000003989 0.000002618 0.000027091 0.000064012 0.000072435 0.000043757 0.000022319 -0.000139564 -0.000144621 0.000006999 0.000121835 0.000177479 0.000063819 -0.000010164 0.000016713 -0.000014447 -0.000007452 0.000013694 0.000006915 -0.000009354 -0.000015509 0.000014639 0.000001453 -0.000006182 0.000013340 0.000003069 -0.000014850 0.000017563 0.000001307 -0.000000948 -0.000011756 -0.000000230 0.000009163 -0.000002340 -0.000000453 0.000003682 -0.000000153 -0.000017854 -0.000015171 -0.000018308 0.000015430 -0.000015504 -0.000015746 -0.000000408 -0.000007634 -0.000003246 -0.000009028 0.000012878 -0.000004462 0.000004361 0.000006800 0.000015318 -0.000028986 -0.000050498 -0.000017948 -0.000014733 -0.000072497 -0.000019587 0.000017568 -0.000032917 -0.000004231 114.081 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000035721 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 1 1 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24562.inp" -scrdir="/scratch/" chk=000035721-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035721 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000183 0.000051 0.088029 0.024477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.242130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.6265713209 122 280 122 36 36 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 25 25 25 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 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238523 0.000000 2.689741 1.549230 0.000000 5.009454 1.527414 2.535530 0.000000 4.928483 1.532026 2.484849 2.488676 0.000000 4.970092 1.527485 2.535031 2.496885 2.487813 0.000000 2.434757 2.613238 1.534865 3.099364 3.905825 3.124381 0.000000 1.257206 3.943187 2.509397 4.514568 4.982661 4.509583 1.554947 0.000000 2.443239 5.214154 3.912268 5.577408 6.395578 5.594093 2.613927 1.512486 0.000000 2.577983 2.142992 1.102795 3.460739 2.652258 2.735146 2.177053 2.724305 4.167405 0.000000 2.632822 2.141790 1.102933 2.755726 2.629872 3.458326 2.176662 2.747888 4.175222 1.774986 0.000000 4.876779 2.154746 2.712179 1.100708 2.749272 3.449878 3.341015 4.522254 5.612376 3.703071 2.475427 0.000000 6.056181 2.152783 3.481353 1.100893 2.670614 2.750948 4.134591 5.585583 6.639551 4.273770 3.712701 1.801225 0.000000 5.025809 2.160561 2.826977 1.099235 3.447521 2.699932 2.807423 4.278148 5.092242 3.809798 3.213360 1.801848 1.796390 0.000000 4.801673 2.157890 2.688778 3.444458 1.100452 2.721903 4.149042 5.027017 6.480851 2.381845 2.946134 3.740481 3.689045 4.286745 0.000000 5.994321 2.160495 3.450098 2.720306 1.100560 2.703427 4.748467 5.958001 7.316102 3.658912 3.650523 3.122219 2.434168 3.702622 1.802190 0.000000 4.856532 2.158446 2.706164 2.707911 1.100494 3.444184 4.148863 5.050330 6.488499 3.005150 2.377426 2.506266 2.988099 3.735504 1.799520 1.802178 0.000000 4.828748 2.154323 2.724998 3.450139 2.731797 1.100694 3.405351 4.539614 5.670013 2.463489 3.698421 4.281867 3.753029 3.706049 2.502061 3.073644 3.735963 0.000000 4.963974 2.160870 2.811599 2.714849 3.447978 1.099137 2.816293 4.250632 5.088523 3.160896 3.808349 3.708534 3.093040 2.451942 3.738936 3.699602 4.287420 1.801854 0.000000 6.025145 2.152687 3.482200 2.735544 2.684401 1.100847 4.145825 5.577495 6.645515 3.708589 4.271883 3.749186 2.528723 3.047122 3.034071 2.430230 3.691052 1.801371 1.796214 0.000000 3.131431 2.917116 2.213617 3.502290 4.304239 2.847288 1.106704 2.163416 2.840025 2.570320 3.117787 4.025120 4.397729 3.045218 4.450551 5.021596 4.784338 3.041457 2.260566 3.876426 0.000000 3.145245 2.934620 2.212537 2.837105 4.300156 3.573467 1.106310 2.165792 2.828386 3.116658 2.551925 2.953833 3.885798 2.296703 4.780588 5.031604 4.420495 4.123104 3.134966 4.447669 1.779449 0.000000 3.165837 5.429497 4.278120 5.863180 6.702248 5.503024 2.891069 2.168993 1.106919 4.438414 4.781035 6.092347 6.859855 5.276674 6.733546 7.553466 6.964292 5.517707 4.860448 6.539437 2.672999 3.197103 0.000000 3.173359 5.425398 4.264961 5.480390 6.683507 5.899453 2.884603 2.170151 1.106697 4.762254 4.419623 5.432690 6.531414 4.875181 6.939457 7.543901 6.703196 6.167487 5.314901 6.880804 3.207283 2.653489 1.776603 0.000000 2.585048 6.077332 4.663314 6.515655 7.131291 6.519853 3.547127 2.154188 1.099938 4.774282 4.788944 6.456911 7.596104 6.108466 7.125697 8.112088 7.143881 6.492851 6.089659 7.593931 3.834308 3.824001 1.796739 1.797577 0.000000 C7H16NO(1+) 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 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,3,8,2,1/E:(2,3,4)/CRV:7.3,8.4,9.1/rA:25O1N4CCCCCC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.0640099 0.7500144 0.7017554 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= 3741 NPrTT= 18382 LenC2= 3607 LenP2D= 12658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.43D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.301447737289 -405.375958966874 -0.074511229585 -405.448211997048 -0.072253030174 -404.986732062418 0.461479934630 -405.484396016040 -0.497663953622 -405.526141893583 -0.041745877543 -405.528019054067 -0.001877160484 -405.528206784107 -0.000187730040 -405.528214708665 -0.000007924557 -405.528370551211 -0.000155842546 -405.528370650804 -0.000000099594 -405.528370453457 0.000000197347 -405.528370897954 -0.000000444497 -405.528370908190 -0.000000010236 -405.528370908276 -0.000000000086 -405.528370908287 -0.000000000011 -405.528370908284 0.000000000003 -405.528370908 17 4.034433781294e+02 -1.901948061717e+03 6.073497413587e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29223719. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29226483. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 9.37D+01 6.02D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 4.43D+01 2.54D+00. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 5.42D-02 4.05D-02. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 1.96D-05 8.15D-04. 24 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 5.50D-10 3.01D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 327 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.845 1.660 80.659 -0.049 -0.009 68.275 125.890 -2.075 149.764 -0.026 -0.057 109.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.900S Thu May 4 11:01:36 2017 -18.89034 -14.29890 -10.12905 -10.11514 -10.11227 -10.11220 -10.11063 -10.06886 -10.01648 -1.09781 -1.08855 -0.88201 -0.84775 -0.84673 -0.81406 -0.77210 -0.71918 -0.64536 -0.63966 -0.63014 -0.60379 -0.58755 -0.56036 -0.54764 -0.54466 -0.52673 -0.52625 -0.52510 -0.52157 -0.51467 -0.51250 -0.47803 -0.47703 -0.45791 -0.43739 -0.33567 -0.19629 -0.14888 -0.09674 -0.09476 -0.09258 -0.08793 -0.06688 -0.05232 -0.04290 -0.03071 -0.02335 -0.01642 -0.01097 -0.00943 -0.00230 0.01125 0.01699 0.02774 0.04802 0.05294 0.06541 0.07550 0.07688 0.08406 0.10540 0.11950 0.12281 0.12790 0.13162 0.14241 0.14979 0.16221 0.16725 0.16983 0.17955 0.20207 0.21512 0.21673 0.24355 0.27511 0.28143 0.32395 0.32922 0.34189 0.37578 0.44443 0.46849 0.50556 0.53184 0.54331 0.61086 0.66848 0.67850 0.72655 0.75541 0.75859 0.78397 0.79660 0.80201 0.84285 0.87518 0.87719 0.88793 0.93123 0.93898 0.95955 0.97734 0.99291 1.01376 1.04277 1.06844 1.08709 1.12698 1.14412 1.23232 1.37421 1.51265 22.26709 22.32389 22.40149 22.40310 22.40518 22.49157 22.50858 31.27915 41.38988 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 25 O N C C C C C C C H H H H H H H H H H H H H H H H -0.193429 -0.119087 -0.329167 -0.555096 -0.540133 -0.552196 -0.514256 0.253945 -0.755442 0.290928 0.287565 0.273706 0.266054 0.271140 0.273139 0.264551 0.272679 0.273406 0.268756 0.266091 0.256784 0.259217 0.247936 0.247520 0.285388 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.193429 -0.119087 0.249326 0.255805 0.270236 0.256056 0.001745 0.253945 0.025402 1.00000 2.54505886e+00 -1.24895017e+00 8.23378113e-04 9.48449092e+01 1.65952776e+00 8.06587137e+01 -4.92015826e-02 -9.23574359e-03 6.82747193e+01 -48.0760 -8.0540 0.0007 0.0007 0.0007 6.6167 16.1107 28.1520 65.5199 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 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|A|A|A -48.0148 27.9852 65.4563 95.3890 134.6512 194.0214 235.0478 262.4654 263.6593 296.9129 341.4120 385.5382 428.2093 462.2990 467.5528 489.0865 568.2121 727.6558 750.6142 814.6027 876.3832 904.8143 938.2786 947.3960 963.6656 1045.2734 1055.3121 1068.4835 1115.1107 1118.0364 1174.3003 1177.6074 1216.7595 1250.2905 1252.6760 1289.0563 1318.6970 1368.1858 1382.2685 1422.8177 1424.1322 1435.3978 1444.2484 1449.3983 1452.2659 1454.1606 1464.0526 1465.7237 1469.4923 1486.0205 1487.2575 1500.4798 1637.4448 2985.0220 2999.6711 3026.1944 3027.6428 3031.0550 3040.3900 3054.9877 3066.1427 3112.2926 3133.4828 3141.2950 3142.9386 3146.9276 3148.9108 3152.5403 3156.0430 1.1821 3.4498 2.2324 1.5616 3.4386 1.1679 2.9466 1.0904 1.1670 2.7724 2.1864 2.5295 2.2868 2.6174 2.0781 2.9590 4.0778 4.3663 1.2638 3.4381 3.1086 1.9223 2.3382 1.6614 2.2111 1.1977 1.4628 2.1655 1.6425 1.5239 1.2979 2.2238 1.8317 1.8584 1.5951 1.7060 1.2168 1.2873 1.2321 1.1423 1.1414 1.0722 1.0963 1.1210 1.0486 1.0480 1.0959 1.0468 1.0853 1.0493 1.0531 1.0556 7.4835 1.0399 1.0590 1.0321 1.0324 1.0339 1.0592 1.1003 1.0966 1.1072 1.0991 1.1055 1.1059 1.1050 1.1054 1.1053 1.1048 0.0016 0.0016 0.0056 0.0084 0.0367 0.0259 0.0959 0.0443 0.0478 0.1440 0.1502 0.2215 0.2470 0.3296 0.2677 0.4170 0.7757 1.3621 0.4195 1.3442 1.4067 0.9272 1.2128 0.8786 1.2098 0.7710 0.9598 1.4566 1.2034 1.1223 1.0545 1.8169 1.5978 1.7117 1.4747 1.6702 1.2467 1.4198 1.3870 1.3625 1.3639 1.3016 1.3473 1.3874 1.3030 1.3057 1.3840 1.3250 1.3808 1.3652 1.3725 1.4003 11.8219 5.4592 5.6141 5.5687 5.5757 5.5966 5.7691 6.0501 6.0742 6.3191 6.3585 6.4270 6.4362 6.4473 6.4578 6.4725 6.4837 2.3648 3.7495 0.0761 0.0794 5.5028 0.0252 4.2607 0.3492 1.7008 1.2596 0.1910 0.3161 0.1201 5.9879 0.4829 0.5903 11.4966 1.4688 7.9402 0.9376 52.7305 12.5624 12.3836 2.2002 4.4505 0.0472 2.8444 2.9112 2.2599 1.1776 0.2763 53.4682 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