Gaussian 09 GINC-KIMIK2073 CBGUSER 000238494 EM64L-G09RevD.01 11-Jan-2018 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 114.081 0 1 AuxInfo=1/0/N:7,9,5,6,3,4,8,2,1/CRV:7.3,9.1/rA:24O1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21033.inp" -scrdir="/scratch/" chk=000238494.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 000238494 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 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 8 3 4 14 5 10 11 6 12 13 7 15 16 8 17 18 19 20 21 9 22 23 24 1.2103 1.4968 1.4946 1.0259 1.538 1.1112 1.113 1.5362 1.1126 1.1137 1.5256 1.1097 1.107 1.5122 1.1087 1.1117 1.0959 1.0965 1.0963 1.5039 1.0957 1.1008 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 19 19 20 1 1 6 8 8 8 22 22 23 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 14 14 5 10 11 10 11 11 6 12 13 12 13 13 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 6 9 9 22 23 24 23 24 24 111.5852 109.6363 109.5846 109.2453 113.1683 107.7691 110.1778 109.7557 106.6346 108.5651 113.8334 108.8694 109.8987 109.4318 106.1613 111.1945 109.3866 110.3509 110.0902 109.9255 105.7504 111.6813 110.706 109.3311 109.4518 110.7047 104.7492 111.8456 111.658 111.0469 107.4531 107.3634 107.2321 122.9035 121.8485 115.2479 112.7502 110.9862 111.1415 107.5826 107.3241 106.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 14 14 14 3 3 3 14 14 14 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 1 1 1 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 3 3 3 3 3 3 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 5 10 11 5 10 11 6 12 13 6 12 13 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 9 1 9 1 9 22 23 24 22 23 24 -176.0043 -52.8561 64.7973 -54.4104 68.7378 -173.6088 -173.1111 64.1453 -54.0549 65.265 -57.4785 -175.6788 -176.781 -54.977 60.9641 58.3106 -179.8854 -63.9444 -58.8213 62.9827 178.9237 177.7513 -60.0139 54.8857 -57.1563 65.0785 179.9781 59.0492 -178.716 -63.8164 -60.1357 60.3198 179.9458 178.4707 -61.0738 58.5522 62.3653 -177.1793 -57.5533 10.5626 -169.5618 -112.3892 67.4863 132.6418 -47.4826 132.0544 11.2778 -107.391 -47.8226 -168.5992 72.732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 3570 NPrTT= 17625 LenC2= 3300 LenP2D= 11360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.44D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00097 0.00243 0.00285 0.00306 0.00389 0.00442 0.01632 0.02611 0.03526 0.03756 0.04132 0.04283 0.04828 0.05189 0.05296 0.05459 0.05519 0.05556 0.07151 0.07705 0.08359 0.08832 0.09027 0.09675 0.11626 0.12173 0.12555 0.12706 0.13223 0.15337 0.15544 0.16011 0.16042 0.16081 0.16314 0.21359 0.21800 0.21854 0.22395 0.22496 0.23668 0.25025 0.28340 0.28818 0.29850 0.31142 0.31869 0.32235 0.32267 0.32335 0.32370 0.32571 0.32628 0.32774 0.32914 0.33090 0.33633 0.33878 0.34020 0.34096 0.34161 0.34571 0.36295 0.44095 0.81183 RFO step: Lambda=-8.41949005D-09. 1 2 3 0.00967526 0.00010699 0.00000001 0.00010175 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.38197 2.79826 2.79713 1.94916 2.91271 2.11781 2.09487 2.90430 2.10928 2.09033 2.91704 2.09087 2.09847 2.88865 2.10208 2.09620 2.09086 2.09059 2.08820 2.88492 2.08747 2.08143 2.09368 2.00053 1.93243 1.94201 1.93960 1.96852 1.88213 1.90528 1.90800 1.85769 1.92060 1.98424 1.89047 1.91094 1.90441 1.85062 1.96389 1.89345 1.90611 1.92737 1.90980 1.86020 1.99395 1.92971 1.91275 1.88012 1.90515 1.83517 1.94128 1.93745 1.94136 1.87913 1.88149 1.88041 2.13188 2.11935 2.03174 1.95090 1.92484 1.90463 1.92308 1.87044 1.88802 3.12923 -1.00783 1.03830 -0.93968 1.20645 -3.03061 -3.06815 1.06445 -0.98764 1.00569 -1.14491 3.08620 -3.13996 -1.00218 1.01884 0.96113 3.09891 -1.16326 -1.06450 1.07329 3.09430 3.07827 -1.08076 0.93428 -1.01200 1.11215 3.12719 1.00629 3.13045 -1.13770 -1.05051 1.04146 3.13509 3.11412 -1.07710 1.01653 1.07177 -3.11945 -1.02581 0.09774 -3.02224 -2.05346 1.10974 2.24585 -0.87412 2.50203 0.35627 -1.71538 -0.66101 -2.80677 1.40476 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00010 0.00006 -0.00002 0.00000 0.00000 -0.00020 0.00013 -0.00007 0.00001 0.00000 0.00000 0.00005 -0.00020 0.00011 0.00008 0.00014 0.00004 -0.00004 -0.00009 0.00012 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00018 -0.00013 -0.00004 0.00000 0.00002 0.00007 -0.00007 -0.00002 -0.00001 0.00000 0.00002 0.00022 -0.00024 0.00053 -0.00080 0.00036 -0.00010 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00025 -0.00018 -0.00008 0.00106 0.00014 -0.00117 0.00061 0.00051 -0.00123 0.00026 0.00025 0.00032 0.00036 0.00035 0.00043 0.00143 0.00137 0.00133 0.00128 0.00122 0.00118 0.00099 0.00098 0.00096 0.00093 0.00091 0.00089 0.00091 0.00090 0.00087 0.00227 0.00119 0.00124 0.00245 0.00137 0.00142 0.00245 0.00137 0.00142 0.00071 0.00074 0.00073 0.00076 0.00079 0.00077 0.00074 0.00076 0.00075 0.00836 0.00872 0.00913 0.00948 0.00948 0.00983 0.02239 0.02078 0.02292 0.02205 0.02043 0.02257 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00025 0.00019 0.00019 0.00024 0.00018 0.00018 0.00029 0.00023 0.00023 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00020 0.00019 0.00026 0.00025 0.00027 0.00026 -0.00026 -0.00027 -0.00033 -0.00025 -0.00026 -0.00031 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00011 0.00007 -0.00002 0.00001 0.00001 -0.00020 0.00014 -0.00008 0.00001 0.00000 0.00000 0.00005 -0.00020 0.00010 0.00009 0.00012 0.00005 -0.00006 -0.00010 0.00011 -0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00017 -0.00018 -0.00002 0.00003 0.00003 0.00007 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 0.00023 -0.00028 0.00056 -0.00083 0.00038 -0.00010 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00025 -0.00016 -0.00009 0.00101 0.00016 -0.00117 0.00062 0.00048 -0.00120 0.00028 0.00025 0.00034 0.00034 0.00032 0.00041 0.00133 0.00127 0.00124 0.00121 0.00114 0.00111 0.00097 0.00096 0.00095 0.00091 0.00091 0.00089 0.00090 0.00089 0.00088 0.00252 0.00138 0.00143 0.00269 0.00156 0.00160 0.00274 0.00160 0.00165 0.00061 0.00064 0.00062 0.00065 0.00068 0.00066 0.00063 0.00066 0.00064 0.00857 0.00890 0.00939 0.00973 0.00975 0.01009 0.02213 0.02050 0.02259 0.02180 0.02018 0.02226 2.38200 2.79828 2.79711 1.94916 2.91271 2.11779 2.09487 2.90433 2.10917 2.09041 2.91702 2.09088 2.09847 2.88845 2.10222 2.09612 2.09087 2.09059 2.08820 2.88496 2.08728 2.08153 2.09377 2.00066 1.93249 1.94195 1.93951 1.96864 1.88213 1.90526 1.90800 1.85772 1.92055 1.98441 1.89029 1.91092 1.90444 1.85065 1.96396 1.89339 1.90609 1.92736 1.90979 1.86023 1.99418 1.92944 1.91332 1.87929 1.90552 1.83506 1.94132 1.93746 1.94134 1.87912 1.88148 1.88040 2.13213 2.11919 2.03165 1.95191 1.92500 1.90347 1.92370 1.87093 1.88682 3.12950 -1.00757 1.03865 -0.93934 1.20677 -3.03020 -3.06681 1.06571 -0.98640 1.00689 -1.14376 3.08731 -3.13899 -1.00121 1.01979 0.96204 3.09982 -1.16237 -1.06360 1.07418 3.09518 3.08079 -1.07938 0.93570 -1.00931 1.11371 3.12879 1.00903 3.13205 -1.13605 -1.04990 1.04209 3.13571 3.11477 -1.07642 1.01719 1.07240 -3.11879 -1.02517 0.10630 -3.01334 -2.04407 1.11947 2.25561 -0.86403 2.52415 0.37678 -1.69279 -0.63922 -2.78659 1.42702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.053192 0.009674 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.408789e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 8 3 4 14 5 10 11 6 12 13 7 15 16 8 17 18 19 20 21 9 22 23 24 1.2605 1.4808 1.4802 1.0315 1.5413 1.1207 1.1086 1.5369 1.1162 1.1062 1.5436 1.1064 1.1105 1.5286 1.1124 1.1093 1.1064 1.1063 1.105 1.5266 1.1046 1.1014 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 19 19 20 1 1 6 8 8 8 22 22 23 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 14 14 5 10 11 10 11 11 6 12 13 12 13 13 7 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 6 9 9 22 23 24 23 24 24 114.6221 110.7202 111.2689 111.1311 112.788 107.8383 109.1646 109.3205 106.4381 110.0422 113.6884 108.3159 109.4888 109.1144 106.0326 112.5227 108.4869 109.2119 110.4303 109.4235 106.5817 114.2452 110.5643 109.5926 107.723 109.1568 105.1474 111.2271 111.0074 111.2317 107.666 107.8016 107.7394 122.1478 121.4301 116.4103 111.7784 110.2854 109.1274 110.1841 107.1685 108.1755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 14 14 14 3 3 3 14 14 14 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 1 1 1 6 6 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 3 3 3 3 3 3 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 5 10 11 5 10 11 6 12 13 6 12 13 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 9 1 9 1 9 22 23 24 22 23 179.2914 -57.7442 59.4903 -53.8398 69.1246 -173.6409 -175.7918 60.9884 -56.5874 57.6216 -65.5982 176.826 -179.9067 -57.4206 58.3752 55.0685 177.5546 -66.6496 -60.9913 61.4948 177.2906 176.3718 -61.9231 53.5301 -57.9836 63.7215 179.1747 57.6562 179.3613 -65.1855 -60.1897 59.671 179.6274 178.4259 -61.7135 58.243 61.4081 -178.7312 -58.7748 5.5999 -173.1616 -117.6548 63.5837 128.6779 -50.0836 143.3557 20.4128 -98.2842 -37.8732 -160.8161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 114.081 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-0.52962 0.26898 -0.83765 -0.04550 -0.73233 0.39778 0.12817 0.47324 0.09366 0.01185 0.00236 0.11584 -0.09518 0.01605 0.04013 -0.03844 -0.11694 0.01941 -0.02237 -0.00822 0.00247 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 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 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 1.13246 0.85922 0.97542 0.84149 1.35420 1.09355 0.95560 0.43216 0.19777 0.34052 1.15948 0.83085 0.84248 0.78954 0.89112 1.00953 1.11123 0.09242 0.26185 0.28913 1.17437 0.81426 0.73343 0.61328 0.81655 0.86658 0.93433 0.02328 0.11966 0.24080 1.17434 0.81427 0.73054 0.62880 0.80254 0.87480 0.94695 0.03063 0.09710 0.27246 1.17428 0.81427 0.72494 0.60561 0.85744 0.88553 0.91971 0.06219 0.15072 0.18510 1.17424 0.81413 0.72730 0.63042 0.87231 0.89969 0.91955 0.08208 0.16025 0.22034 1.17422 0.81436 0.72618 0.67164 0.89082 0.90727 0.92251 0.16662 0.19456 0.22275 1.17461 0.81393 0.79614 0.31044 0.94114 0.87148 0.66202 0.04770 0.01371 0.14091 1.17418 0.81425 0.72886 0.70472 0.90261 0.92740 0.92360 0.18339 0.21365 0.22133 0.51578 0.30354 0.51397 0.27943 0.51268 0.27363 0.51172 0.26858 0.51183 0.25827 0.51104 0.26937 0.51509 0.29785 0.50738 0.26941 0.50352 0.24760 0.51479 0.27401 0.51424 0.27204 0.51493 0.26400 0.50965 0.25543 0.50662 0.24053 0.50607 0.25096 0.5031 2.2285 0.4817 2.3348 -55.0941 -60.7420 -54.9643 -9.2197 2.6394 2.6845 1.8394 -3.8085 1.9691 -9.2197 2.6394 2.6845 -25.3302 1.2578 -8.4814 2.4010 25.8909 -7.7663 -8.1191 -0.4438 -1.7719 -0.7541 -3040.4155 -254.7538 -103.3686 -21.1406 24.6626 14.6170 8.8485 11.8671 6.0712 -587.0803 -524.5479 -52.6862 8.9253 7.0165 6.1276 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:7,9,5,6,3,4,8,2,1/CRV:7.3,9.1/rA:24O1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314603 0.000000 5.248132 1.480777 0.000000 2.852583 1.480175 2.491982 0.000000 6.680372 2.492796 1.541338 3.845184 0.000000 2.444580 2.472284 3.828552 1.536888 4.957814 0.000000 7.790724 3.871663 2.565398 5.056214 1.543631 6.329883 0.000000 1.260486 3.857920 5.058944 2.574511 6.338304 1.528607 7.616845 0.000000 2.434401 5.062932 6.386631 3.961893 7.539695 2.596770 8.905994 1.526632 0.000000 5.307903 2.175819 1.120696 2.793355 2.183075 4.230399 2.770893 5.306305 6.722851 0.000000 5.218217 2.104115 1.108557 2.724268 2.176063 4.104224 2.815632 5.163911 6.516150 1.785491 0.000000 2.751227 2.182731 2.828792 1.116181 4.252301 2.180024 5.300820 2.816209 4.283782 2.669539 3.162562 0.000000 2.807205 2.107977 2.708265 1.106156 4.130015 2.167713 5.167036 2.803765 4.203788 3.084562 2.469230 1.775228 0.000000 4.733196 1.031451 2.082634 2.088645 2.669732 2.681699 4.121948 4.138668 5.208137 2.546622 2.973783 2.541579 2.981754 0.000000 6.897537 2.708038 2.163668 4.100021 1.106442 5.006544 2.190749 6.426166 7.498017 3.090199 2.500114 4.748608 4.290046 2.954238 0.000000 6.951094 2.728521 2.176072 4.126313 1.110461 5.070541 2.180823 6.510881 7.637237 2.552316 3.091016 4.428955 4.664184 2.464836 1.777250 0.000000 3.122906 2.753862 4.164684 2.190984 5.116667 1.112372 6.549664 2.146918 2.861229 4.473253 4.689514 2.551768 3.097961 2.525068 5.227868 4.984094 0.000000 3.194574 2.671303 4.057409 2.176198 4.985632 1.109263 6.411433 2.163322 2.782488 4.706735 4.230438 3.098768 2.534851 2.942684 4.787148 5.163294 1.764280 0.000000 7.863479 4.206034 2.838179 5.239506 2.200854 6.597799 1.106434 7.806406 9.166865 2.583847 3.198380 5.249125 5.412903 4.378840 3.115720 2.545390 6.757317 6.854532 0.000000 7.823080 4.198690 2.830692 5.225147 2.197968 6.556643 1.106290 7.743714 9.059756 3.118925 2.629055 5.528362 5.098008 4.679677 2.557170 3.108017 6.948438 6.582990 1.786333 0.000000 8.774349 4.686414 3.527506 5.983092 2.199845 7.154725 1.105025 8.512748 9.734024 3.794014 3.822718 6.280477 6.145573 4.802489 2.537879 2.527778 7.295559 7.148332 1.786856 1.786032 0.000000 3.272177 5.130018 6.548679 4.249339 7.554640 2.748627 8.997450 2.191392 1.104643 6.906704 6.837546 4.587218 4.718905 5.065834 7.492606 7.504537 2.598045 2.862343 9.269948 9.269829 9.747718 0.000000 2.593189 5.960429 7.218158 4.737248 8.451905 3.509043 9.770176 2.170192 1.101445 7.441898 7.320926 4.865612 4.921437 6.109880 8.480420 8.549416 3.729091 3.839490 9.955998 9.905540 10.641267 1.809153 0.000000 3.010634 5.342560 6.648052 4.339948 7.741886 3.016475 9.105339 2.160220 1.107927 7.128928 6.647279 4.869638 4.384097 5.603194 7.554960 7.939156 3.482410 2.811197 9.480005 9.168261 9.903969 1.780524 1.789411 0.000000 6.2615906 0.4434869 0.4220402 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= 118 118 118 118 118 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 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= 3570 NPrTT= 17625 LenC2= 3289 LenP2D= 11307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.55D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.891075951406 -404.985702971165 -0.094627019760 -405.093970542626 -0.108267571461 -404.645560663952 0.448409878675 -405.108797716267 -0.463237052315 -405.154494073532 -0.045696357266 -405.154937883539 -0.000443810007 -405.154995238686 -0.000057355147 -405.154996902437 -0.000001663750 -405.155026353497 -0.000029451060 -405.155026402667 -0.000000049170 -405.155026400715 0.000000001951 -405.155026419208 -0.000000018492 -405.155026422096 -0.000000002888 -405.155026422127 -0.000000000031 -405.155026422131 -0.000000000005 -405.155026422 16 4.033901365212e+02 -1.825309222992e+03 5.759173634831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27402599. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97927314e-01 8.76749635e-01 1.89498678e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003542047 -0.075399381 0.011174071 -0.001179232 -0.019638830 -0.004869680 -0.004218885 0.013487038 -0.005135267 0.003624000 0.007890402 -0.003531645 -0.002164590 0.000757173 -0.003767912 0.010362700 -0.000633565 -0.004372375 0.006822340 0.001260399 0.000255365 0.000760958 0.066848953 -0.007810342 -0.018289698 0.001896040 -0.001251878 0.000301130 -0.002243064 0.003828401 0.000245163 0.002009183 0.002486121 0.000658383 -0.000630094 0.000747003 0.001015417 0.003852585 0.003456997 0.000924333 0.004277854 0.004591976 -0.001894140 -0.002360373 0.000471502 -0.000993872 -0.000594882 0.002571510 -0.001059970 -0.000106953 0.002012686 -0.001109210 -0.001994488 0.001475650 -0.000004864 -0.004840631 0.004946794 -0.001020070 -0.002546096 -0.005731617 0.005476858 0.003044514 0.000306767 0.003026167 0.006081193 0.002695232 -0.000222064 -0.002827749 0.000675890 0.002481196 0.002410770 -0.005225251 0.075399381 0.012893809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -405.161104145863 -405.161271200123 -0.000167054260 -405.161270169979 0.000001030145 -405.161271654854 -0.000001484875 -405.161349325386 -0.000077670532 -405.161349268679 0.000000056707 -405.161349386397 -0.000000117719 -405.161349400680 -0.000000014283 -405.161349408984 -0.000000008303 -405.161349409008 -0.000000000025 -405.161349409022 -0.000000000013 -405.161349409 11 4.030572911270e+02 -1.816428465736e+03 5.716803079287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401275. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 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 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 -18.755114 -13.975965 -9.992389 -9.916037 -9.912153 -9.907274 -9.901428 -9.889717 -9.881865 -0.950445 -0.817611 -0.713885 -0.690965 -0.659402 -0.597425 -0.553808 -0.524778 -0.472389 -0.436574 -0.421308 -0.415762 -0.401315 -0.386213 -0.379857 -0.370994 -0.353330 -0.338907 -0.335804 -0.319265 -0.314563 -0.302871 -0.299074 -0.285393 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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 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 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 1.13255 0.85915 0.97797 0.86788 1.35144 1.06586 0.94577 0.44640 0.21438 0.35559 1.15938 0.83098 0.83447 0.76790 0.89482 1.01271 1.13032 0.08341 0.25562 0.31526 1.17436 0.81428 0.73313 0.60851 0.81549 0.86960 0.93541 0.01828 0.11964 0.23894 1.17432 0.81429 0.73159 0.61801 0.80107 0.87791 0.95164 0.02533 0.09695 0.26560 1.17430 0.81427 0.72488 0.60976 0.85120 0.88150 0.92126 0.06036 0.14962 0.18979 1.17426 0.81414 0.72718 0.63741 0.86598 0.89927 0.91734 0.08238 0.17045 0.20640 1.17426 0.81439 0.72480 0.68249 0.88141 0.90178 0.91761 0.16419 0.19664 0.22232 1.17472 0.81394 0.79651 0.34885 0.92729 0.85858 0.63655 0.05337 -0.00006 0.16396 1.17421 0.81428 0.72783 0.71286 0.89643 0.91723 0.92057 0.17886 0.20287 0.21980 0.51261 0.31316 0.51574 0.27790 0.51170 0.28365 0.51397 0.26154 0.50759 0.25976 0.51235 0.26837 0.51383 0.30237 0.50638 0.27439 0.50408 0.24672 0.51062 0.28093 0.51044 0.27940 0.51118 0.27040 0.50705 0.26452 0.50517 0.23994 0.50183 0.25594 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 C C C C C C C H H H H H H H H H H H H H H H -0.216988 -0.284859 -0.327618 -0.356729 -0.376931 -0.494815 -0.679894 0.226288 -0.764952 0.174235 0.206368 0.204649 0.224485 0.232648 0.219286 0.183796 0.219230 0.249200 0.208452 0.210157 0.218425 0.228433 0.254895 0.242238 0.00000 2.10770214e-01 1.01474921e+00 2.95071626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5357 2.5792 0.7500 2.7390 -55.2727 -61.0032 -55.0933 -9.9337 1.5063 1.8619 1.8503 -3.8801 2.0298 -9.9337 1.5063 1.8619 -23.9510 4.0798 -4.8487 4.1084 29.3122 -3.7826 -8.1291 -0.1655 0.1475 1.8772 -3112.2804 -263.1707 -99.5481 -30.7844 3.5656 12.6002 2.9600 2.3147 1.1382 -608.1177 -535.6077 -52.5467 -1.0067 0.3416 6.0549 0 -405.1613494 7.603E-9 5.435E-6 1.3756828,-2.8847944,1.5091116,-7.3854808,1.1199129,1.384247 C01 [X(C7H15N1O1)] 0.2107702 1.0147492 0.2950716 @ 0.000005873 -0.000008104 0.000001382 -0.000007098 0.000006375 -0.000005607 0.000005839 -0.000006018 -0.000000254 -0.000003773 -0.000004453 -0.000000412 -0.000001637 0.000001281 -0.000002458 -0.000000077 0.000004326 -0.000000990 0.000000434 0.000002765 0.000003260 -0.000006764 -0.000002499 0.000009508 -0.000015663 -0.000008930 0.000017869 0.000001954 0.000004669 0.000002375 0.000000721 -0.000000741 0.000003877 0.000002987 0.000004749 0.000001831 0.000005646 -0.000002960 0.000002631 -0.000003209 0.000002118 -0.000000589 -0.000001192 -0.000000535 -0.000003020 0.000000146 0.000004922 -0.000001373 -0.000001147 -0.000001812 -0.000000924 -0.000001666 -0.000000877 -0.000002729 0.000001275 0.000006098 0.000003721 -0.000000219 -0.000000443 0.000002335 -0.000000595 0.000005132 -0.000001416 0.000011432 0.000007938 -0.000017270 0.000004707 -0.000006004 -0.000004297 0.000002025 -0.000006997 -0.000007446 114.081 AuxInfo=1/0/N:7,9,5,6,3,4,8,2,1/CRV:7.3,9.1/rA:24O1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000238494 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:7,9,5,6,3,4,8,2,1/CRV:7.3,9.1/rA:24O1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21814.inp" -scrdir="/scratch/" chk=000238494-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 000238494 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 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 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 (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| 0.000036 0.000011 0.050129 0.011973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.202281e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.5295134811 120 276 120 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 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 0 114.081 AuxInfo=1/0/N:7,9,5,6,3,4,8,2,1/CRV:7.3,9.1/rA:24O1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314603 0.000000 5.248132 1.480777 0.000000 2.852583 1.480174 2.491982 0.000000 6.680373 2.492797 1.541339 3.845184 0.000000 2.444581 2.472284 3.828552 1.536888 4.957814 0.000000 7.790724 3.871663 2.565398 5.056214 1.543631 6.329882 0.000000 1.260486 3.857920 5.058945 2.574511 6.338305 1.528608 7.616845 0.000000 2.434401 5.062932 6.386631 3.961893 7.539695 2.596770 8.905995 1.526632 0.000000 5.307904 2.175818 1.120695 2.793355 2.183076 4.230399 2.770892 5.306305 6.722851 0.000000 5.218217 2.104115 1.108557 2.724268 2.176064 4.104224 2.815632 5.163911 6.516150 1.785490 0.000000 2.751228 2.182731 2.828792 1.116181 4.252302 2.180024 5.300820 2.816209 4.283782 2.669539 3.162562 0.000000 2.807206 2.107976 2.708264 1.106156 4.130015 2.167714 5.167036 2.803765 4.203788 3.084561 2.469230 1.775228 0.000000 4.733196 1.031452 2.082634 2.088644 2.669732 2.681698 4.121948 4.138668 5.208138 2.546621 2.973784 2.541579 2.981753 0.000000 6.897537 2.708038 2.163669 4.100020 1.106442 5.006544 2.190749 6.426167 7.498017 3.090199 2.500114 4.748608 4.290046 2.954239 0.000000 6.951094 2.728521 2.176072 4.126313 1.110461 5.070540 2.180823 6.510880 7.637237 2.552315 3.091016 4.428954 4.664183 2.464836 1.777249 0.000000 3.122906 2.753862 4.164684 2.190984 5.116667 1.112371 6.549664 2.146918 2.861229 4.473253 4.689514 2.551768 3.097960 2.525068 5.227868 4.984094 0.000000 3.194574 2.671303 4.057408 2.176197 4.985632 1.109263 6.411433 2.163322 2.782488 4.706734 4.230437 3.098768 2.534851 2.942684 4.787148 5.163294 1.764280 0.000000 7.863479 4.206034 2.838179 5.239506 2.200854 6.597799 1.106434 7.806406 9.166865 2.583847 3.198380 5.249125 5.412903 4.378839 3.115720 2.545390 6.757317 6.854532 0.000000 7.823081 4.198691 2.830692 5.225147 2.197968 6.556644 1.106290 7.743715 9.059756 3.118925 2.629055 5.528363 5.098008 4.679678 2.557170 3.108017 6.948438 6.582990 1.786334 0.000000 8.774349 4.686414 3.527506 5.983091 2.199845 7.154725 1.105026 8.512749 9.734025 3.794015 3.822718 6.280478 6.145573 4.802489 2.537879 2.527778 7.295559 7.148332 1.786856 1.786032 0.000000 3.272176 5.130018 6.548679 4.249339 7.554640 2.748627 8.997450 2.191392 1.104643 6.906704 6.837547 4.587218 4.718905 5.065834 7.492606 7.504537 2.598045 2.862344 9.269948 9.269829 9.747719 0.000000 2.593190 5.960429 7.218159 4.737249 8.451906 3.509044 9.770176 2.170192 1.101446 7.441898 7.320927 4.865613 4.921438 6.109881 8.480421 8.549417 3.729092 3.839491 9.955999 9.905541 10.641267 1.809153 0.000000 3.010634 5.342560 6.648052 4.339948 7.741885 3.016475 9.105339 2.160219 1.107927 7.128928 6.647279 4.869638 4.384097 5.603194 7.554960 7.939156 3.482409 2.811196 9.480005 9.168261 9.903969 1.780524 1.789411 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:7,9,5,6,3,4,8,2,1/CRV:7.3,9.1/rA:24O1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s3;s3;s4;s4;s2;s5;s5;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 6.2615913 0.4434869 0.4220402 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= 3570 NPrTT= 17625 LenC2= 3289 LenP2D= 11307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.55D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.898139330363 -404.988696746543 -0.090557416181 -405.072647784516 -0.083951037972 -404.551654625285 0.520993159231 -405.111827593178 -0.560172967893 -405.159795095777 -0.047967502599 -405.161144766834 -0.001349671057 -405.161242460256 -0.000097693422 -405.161249948281 -0.000007488024 -405.161356427516 -0.000106479235 -405.161356176857 0.000000250658 -405.161356524569 -0.000000347712 -405.161356529029 -0.000000004460 -405.161356534381 -0.000000005352 -405.161356534475 -0.000000000094 -405.161356534482 -0.000000000007 -405.161356534 16 4.030572697766e+02 -1.816428428056e+03 5.716802882641e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27401479. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27397754. 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= 7260 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= 4.03D-15 1.33D-09 XBig12= 9.75D+01 4.74D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 3.35D+01 1.82D+00. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 3.98D-02 2.41D-02. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 2.37D-05 1.04D-03. 26 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 7.50D-10 2.71D-06. 1 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 2.31D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.717 1.635 82.694 -0.821 0.361 67.455 132.011 -2.818 153.595 -1.207 0.563 112.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.700S 2018-01-11T11:41:58.000+01:00 -18.75511 -13.97597 -9.99239 -9.91604 -9.91215 -9.90727 -9.90143 -9.88972 -9.88187 -0.95044 -0.81761 -0.71389 -0.69097 -0.65940 -0.59743 -0.55381 -0.52478 -0.47239 -0.43657 -0.42131 -0.41576 -0.40132 -0.38621 -0.37986 -0.37099 -0.35333 -0.33891 -0.33580 -0.31927 -0.31456 -0.30287 -0.29907 -0.28539 -0.28154 -0.20058 -0.16437 -0.06274 0.06513 0.07918 0.09194 0.10360 0.11169 0.12308 0.13127 0.13751 0.14815 0.15483 0.16310 0.16646 0.17403 0.17760 0.17813 0.18299 0.20414 0.20673 0.21994 0.22165 0.23695 0.24874 0.25162 0.25409 0.26244 0.28010 0.28407 0.29350 0.31214 0.31553 0.33155 0.34703 0.35752 0.36707 0.37995 0.40492 0.41579 0.44470 0.45511 0.47473 0.48503 0.50147 0.51317 0.61529 0.61800 0.67280 0.74702 0.75134 0.78111 0.83341 0.85218 0.86607 0.88831 0.92072 0.92354 0.97355 0.98518 0.99355 1.01102 1.03700 1.05499 1.07947 1.08473 1.08995 1.10044 1.14480 1.14987 1.16206 1.20601 1.25151 1.29763 1.37380 1.55473 1.63043 22.41554 22.51379 22.56749 22.61156 22.61477 22.65091 22.66277 31.52265 41.52215 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 C C C C C C C H H H H H H H H H H H H H H H -0.216986 -0.284867 -0.327617 -0.356712 -0.376948 -0.494825 -0.679895 0.226286 -0.764953 0.174237 0.206367 0.204644 0.224480 0.232651 0.219292 0.183800 0.219234 0.249203 0.208454 0.210158 0.218427 0.228436 0.254894 0.242240 0.00000 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 -0.216986 -0.052216 0.052986 0.072413 0.026144 -0.026388 -0.042856 0.226286 -0.039382 0.00000 1.95693125e-01 -1.02060313e+00 -2.85078825e-01 1.10716960e+02 1.63517810e+00 8.26936702e+01 -8.21325049e-01 3.60906007e-01 6.74549528e+01 -6.1511 -0.0007 0.0007 0.0009 5.2630 10.6149 34.7055 49.2607 72.2922 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 34.4533 47.8927 72.2037 78.7166 89.0812 123.2167 145.8685 183.3515 217.9578 248.0358 329.2010 437.3840 458.4328 463.7937 576.8308 689.2975 752.3247 757.7150 831.0557 885.0168 897.3044 919.8672 948.7989 1012.6140 1059.3413 1065.1457 1079.4905 1127.8942 1135.4971 1141.4335 1170.9074 1199.9964 1237.9319 1269.1805 1281.1079 1287.0040 1312.7554 1355.0528 1366.7989 1387.3411 1395.8162 1431.6411 1443.7107 1453.2806 1455.8361 1472.0133 1477.3764 1481.3048 1487.3636 1495.9848 1632.9836 2850.0384 2898.4972 2955.7931 2967.3541 2975.3223 2981.0728 2996.6853 3008.9647 3033.8128 3035.7031 3068.5583 3071.8274 3076.5476 3119.0722 3408.9119 2.6426 2.4438 3.1868 1.1009 2.1113 2.0226 2.2604 3.7479 1.1590 4.0900 2.9731 3.5057 2.9744 2.1479 3.9759 1.3182 1.1965 1.1223 3.2813 1.1792 1.7357 1.3552 1.7395 2.9459 1.8733 2.6128 2.2178 1.9955 1.6334 3.0506 2.1194 1.6842 1.3362 1.1548 1.1307 1.2938 1.5625 1.5651 1.2402 1.2712 1.4333 1.0973 1.0702 1.2065 1.0586 1.0613 1.0431 1.0698 1.0872 1.0834 7.7182 1.0713 1.0713 1.0637 1.0651 1.0365 1.0382 1.0842 1.0898 1.0925 1.0981 1.0948 1.1007 1.0991 1.1007 1.0737 0.0018 0.0033 0.0098 0.0040 0.0099 0.0181 0.0283 0.0742 0.0324 0.1483 0.1898 0.3951 0.3683 0.2722 0.7794 0.3690 0.3990 0.3796 1.3352 0.5442 0.8234 0.6756 0.9226 1.7798 1.2386 1.7465 1.5227 1.4957 1.2409 2.3417 1.7120 1.4289 1.2064 1.0960 1.0934 1.2627 1.5865 1.6932 1.3651 1.4416 1.6453 1.3251 1.3142 1.5013 1.3219 1.3549 1.3414 1.3831 1.4171 1.4286 12.1264 5.1271 5.3026 5.4752 5.5254 5.4062 5.4362 5.7364 5.8132 5.9246 5.9622 6.0740 6.1197 6.1296 6.3089 7.3516 1.9871 2.1661 1.6331 0.6835 0.3206 3.7777 3.2587 5.7391 0.2353 0.4533 0.1441 4.4933 3.2877 2.5216 12.5310 89.1222 0.1983 10.7554 1.4786 4.0210 1.8178 3.6655 11.3312 2.7134 21.4901 7.4632 2.8701 2.5274 5.0674 83.6046 15.3672 2.7633 15.2325 7.4781 4.5788 11.5087 36.5405 48.8313 61.9748 16.9240 10.7801 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