Gaussian 09 GINC-KIMIK2035 CBGUSER 000227179 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31723.inp" -scrdir="/scratch/" chk=000227179.chk nprocshared=4 mem=7500MB #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 000227179 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 16 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 4 24 9 25 10 26 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 1.4257 0.9725 1.4204 0.9724 1.4213 0.9725 1.5362 1.5332 1.0961 1.5349 1.0968 1.0978 1.531 1.0974 1.0964 1.5251 1.0968 1.097 1.5236 1.0967 1.0972 1.0947 1.0943 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 10 1 1 1 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 2 2 2 7 7 20 3 3 3 8 8 22 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 24 25 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 107.7595 107.5474 107.529 109.8349 108.9999 106.8599 113.0957 108.7666 109.091 114.2528 109.1678 108.8317 109.3316 107.9518 107.0578 111.922 109.466 109.5424 108.4864 109.8786 107.434 112.0502 110.5042 109.7612 108.9535 109.5203 105.8575 111.5466 110.7415 110.1997 108.972 109.2785 105.9338 109.9502 108.4392 108.0355 111.2746 110.7848 108.2598 109.8401 107.9151 108.4858 110.8569 111.3625 108.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 24 24 24 25 25 25 26 26 26 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 4 4 4 9 9 9 10 10 10 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 11 7 20 21 8 22 23 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 -61.2977 63.1211 -179.1167 -59.9947 61.8701 178.9938 -60.1567 178.8837 61.7778 -56.9517 -179.7031 63.7668 -178.9626 58.286 -58.244 59.6763 -63.0751 -179.6051 56.9148 -63.4006 179.041 179.3923 59.0769 -58.4816 -59.4298 -179.7452 62.6963 179.4284 57.719 -58.6617 -57.9092 -179.6187 64.0007 58.2223 -63.4872 -179.8679 178.7582 -59.6891 57.1907 -60.3569 61.1958 178.0757 56.8245 178.3773 -64.7429 179.1602 58.9989 -61.4943 -58.2456 -178.4069 61.0999 57.1125 -63.0487 176.458 -179.1811 -60.0099 60.6153 58.2459 177.4171 -61.9577 -57.0812 62.09 -177.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3894 LenP2D= 13316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00285 0.00300 0.00338 0.00425 0.00445 0.00910 0.01354 0.01417 0.03438 0.03561 0.03583 0.03592 0.03840 0.04521 0.04762 0.04803 0.04812 0.04841 0.04858 0.05658 0.05746 0.05961 0.07671 0.08253 0.08333 0.08391 0.08560 0.11801 0.11935 0.12196 0.12233 0.12293 0.12412 0.14031 0.14240 0.15657 0.16004 0.16609 0.17199 0.20576 0.21700 0.21923 0.21961 0.22070 0.22588 0.23299 0.28558 0.28915 0.29098 0.29710 0.29958 0.30161 0.33916 0.33958 0.34004 0.34041 0.34045 0.34050 0.34068 0.34132 0.34245 0.34288 0.34317 0.34588 0.34880 0.38358 0.42341 0.42826 0.52875 0.52896 0.54929 RFO step: Lambda=-1.45341286D-07. 1 2 3 0.00125234 0.00000140 0.00000000 0.00000150 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D58 D59 D60 D61 D62 D63 2.80300 1.87597 2.78220 1.87209 2.78239 1.87232 2.91831 2.91927 2.09125 2.91943 2.09672 2.10161 2.91887 2.10199 2.09583 2.90761 2.08869 2.09975 2.90716 2.09584 2.09274 2.10304 2.08607 2.08595 2.10327 1.88384 1.89780 1.89572 1.93696 1.93211 1.79152 1.96791 1.91371 1.91351 1.97545 1.89679 1.90072 1.91729 1.91511 1.85444 1.96949 1.89750 1.90274 1.92120 1.91344 1.85589 1.96059 1.91436 1.90455 1.90895 1.91039 1.86240 1.96491 1.89714 1.91818 1.91896 1.89700 1.86505 1.96844 1.93181 1.81651 1.92591 1.93030 1.88663 1.96635 1.81693 1.93214 1.93673 1.92118 1.88679 -1.05557 1.14346 -3.09885 -1.01091 1.15632 -3.10384 -0.99871 -3.09856 1.16102 -1.03143 3.11674 1.10364 3.07278 0.93777 -1.07533 0.93552 -1.19950 3.07059 1.06618 -1.07035 -3.08663 -3.03539 1.11126 -0.90502 -0.89801 -3.03454 1.23236 3.09003 0.96313 -1.07130 -1.06961 3.08668 1.05225 0.96300 -1.16390 3.08485 -3.01680 -0.88641 1.14911 -0.89361 1.23678 -3.01089 1.14204 -3.01075 -0.97524 -3.09711 1.01562 -1.07103 -0.96713 -3.13759 1.05894 1.06757 -1.10290 3.09364 -3.09643 -1.06694 1.02097 1.06875 3.09824 -1.09704 -0.96713 1.06236 -3.13292 -0.00013 0.00006 -0.00008 0.00005 -0.00008 0.00005 0.00002 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00043 0.00001 -0.00033 0.00001 -0.00032 0.00002 0.00007 0.00021 0.00001 0.00001 0.00006 0.00001 0.00009 -0.00001 0.00000 0.00013 0.00006 0.00006 0.00011 0.00006 0.00005 0.00011 0.00009 0.00009 0.00012 0.00018 0.00015 0.00019 0.00028 0.00020 0.00000 -0.00026 -0.00008 -0.00012 0.00009 -0.00011 0.00006 0.00000 -0.00007 0.00003 -0.00006 0.00002 -0.00005 -0.00003 0.00001 0.00012 -0.00006 0.00027 -0.00003 -0.00006 -0.00004 -0.00008 0.00005 0.00003 0.00001 -0.00010 -0.00010 0.00012 0.00011 0.00014 0.00013 -0.00027 -0.00004 -0.00005 0.00003 0.00016 0.00014 -0.00006 -0.00021 -0.00005 0.00034 0.00035 0.00031 0.00138 0.00121 0.00129 0.00144 0.00139 0.00129 0.00075 0.00077 0.00077 0.00047 0.00049 0.00049 0.00086 0.00088 0.00087 -0.00059 -0.00052 -0.00066 -0.00027 -0.00020 -0.00033 -0.00063 -0.00057 -0.00070 0.00105 0.00098 0.00094 0.00097 0.00090 0.00086 0.00096 0.00089 0.00085 0.00037 0.00030 0.00047 0.00033 0.00026 0.00043 0.00047 0.00040 0.00057 -0.00069 -0.00075 -0.00049 -0.00043 -0.00048 -0.00022 -0.00058 -0.00064 -0.00038 0.00078 0.00097 0.00073 0.00078 0.00097 0.00074 0.00075 0.00094 0.00070 -0.00013 0.00006 -0.00008 0.00005 -0.00007 0.00004 0.00000 -0.00001 0.00006 -0.00013 -0.00004 0.00002 -0.00014 0.00003 0.00000 0.00005 -0.00004 0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00005 -0.00005 -0.00001 0.00020 -0.00007 -0.00014 -0.00004 -0.00004 0.00031 -0.00020 0.00004 -0.00003 0.00004 -0.00014 0.00001 -0.00011 0.00019 0.00000 0.00005 0.00001 -0.00018 0.00013 -0.00001 -0.00001 -0.00009 -0.00014 0.00006 0.00020 0.00002 -0.00004 -0.00007 -0.00011 -0.00002 0.00012 0.00011 -0.00004 0.00010 0.00006 -0.00016 0.00004 -0.00003 -0.00003 0.00012 -0.00011 -0.00003 -0.00005 0.00008 -0.00002 0.00054 0.00023 0.00035 0.00128 0.00145 0.00136 0.00119 0.00126 0.00135 -0.00086 -0.00065 -0.00058 -0.00064 -0.00042 -0.00035 -0.00049 -0.00027 -0.00020 0.00087 0.00066 0.00076 0.00065 0.00044 0.00054 0.00054 0.00032 0.00043 0.00036 0.00026 0.00036 0.00012 0.00003 0.00012 0.00017 0.00008 0.00017 0.00000 0.00003 -0.00008 0.00015 0.00018 0.00006 0.00021 0.00024 0.00012 0.00042 0.00024 0.00027 0.00033 0.00015 0.00017 0.00040 0.00022 0.00025 -0.00015 -0.00024 -0.00025 -0.00004 -0.00014 -0.00015 -0.00013 -0.00023 -0.00023 -0.00056 0.00007 -0.00042 0.00006 -0.00040 0.00006 0.00008 0.00020 0.00007 -0.00013 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00018 0.00002 0.00008 0.00017 0.00003 0.00005 0.00013 0.00004 0.00004 0.00011 0.00039 0.00008 0.00005 0.00024 0.00016 0.00031 -0.00046 -0.00004 -0.00015 0.00013 -0.00025 0.00007 -0.00011 0.00012 0.00003 -0.00001 0.00004 -0.00024 0.00010 0.00000 0.00011 -0.00015 0.00014 0.00003 0.00014 -0.00003 -0.00012 -0.00001 -0.00009 -0.00001 0.00002 0.00001 0.00009 0.00021 0.00020 -0.00002 -0.00024 -0.00007 -0.00007 0.00016 0.00005 0.00010 -0.00012 -0.00013 -0.00007 0.00088 0.00059 0.00065 0.00266 0.00266 0.00265 0.00262 0.00265 0.00265 -0.00011 0.00013 0.00019 -0.00017 0.00007 0.00013 0.00037 0.00061 0.00067 0.00028 0.00014 0.00011 0.00038 0.00024 0.00021 -0.00010 -0.00024 -0.00027 0.00141 0.00124 0.00130 0.00109 0.00092 0.00098 0.00113 0.00096 0.00102 0.00038 0.00033 0.00038 0.00049 0.00044 0.00049 0.00069 0.00064 0.00069 -0.00027 -0.00050 -0.00021 -0.00010 -0.00034 -0.00005 -0.00019 -0.00042 -0.00013 0.00064 0.00072 0.00048 0.00074 0.00083 0.00059 0.00062 0.00071 0.00047 2.80244 1.87604 2.78178 1.87215 2.78199 1.87237 2.91839 2.91947 2.09132 2.91930 2.09674 2.10164 2.91881 2.10201 2.09582 2.90778 2.08871 2.09984 2.90733 2.09588 2.09279 2.10317 2.08612 2.08600 2.10337 1.88423 1.89788 1.89577 1.93720 1.93227 1.79183 1.96745 1.91367 1.91336 1.97558 1.89654 1.90080 1.91717 1.91523 1.85447 1.96948 1.89753 1.90251 1.92131 1.91344 1.85600 1.96044 1.91449 1.90458 1.90909 1.91036 1.86227 1.96490 1.89706 1.91817 1.91898 1.89701 1.86513 1.96865 1.93201 1.81648 1.92568 1.93023 1.88656 1.96651 1.81699 1.93224 1.93661 1.92105 1.88672 -1.05469 1.14404 -3.09820 -1.00825 1.15898 -3.10119 -0.99609 -3.09591 1.16367 -1.03154 3.11686 1.10383 3.07262 0.93784 -1.07520 0.93589 -1.19889 3.07126 1.06646 -1.07022 -3.08652 -3.03501 1.11150 -0.90481 -0.89811 -3.03479 1.23209 3.09144 0.96437 -1.07001 -1.06851 3.08760 1.05323 0.96413 -1.16294 3.08587 -3.01643 -0.88608 1.14949 -0.89313 1.23722 -3.01040 1.14272 -3.01011 -0.97454 -3.09737 1.01511 -1.07125 -0.96723 -3.13793 1.05890 1.06738 -1.10332 3.09351 -3.09579 -1.06621 1.02145 1.06949 3.09907 -1.09645 -0.96651 1.06307 -3.13245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000023 0.006637 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.650591e-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 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 4 24 9 25 10 26 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 1.4833 0.9927 1.4723 0.9907 1.4724 0.9908 1.5443 1.5448 1.1066 1.5449 1.1095 1.1121 1.5446 1.1123 1.1091 1.5386 1.1053 1.1111 1.5384 1.1091 1.1074 1.1129 1.1039 1.1038 1.113 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 9 10 1 1 1 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 2 2 2 7 7 20 3 3 3 8 8 22 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 24 25 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 107.9364 108.7359 108.6166 110.9796 110.7019 102.6463 112.7529 109.6475 109.6358 113.1849 108.6779 108.9035 109.8524 109.7275 106.2518 112.8435 108.7185 109.0192 110.0769 109.6318 106.3344 112.3337 109.6847 109.1226 109.3749 109.4572 106.7076 112.5812 108.6983 109.9035 109.9485 108.6904 106.8593 112.7834 110.6843 104.0783 110.3468 110.598 108.0959 112.6637 104.1026 110.7034 110.9665 110.0757 108.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 24 24 24 25 25 25 26 26 26 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 4 4 4 9 9 9 10 10 10 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 6 11 7 20 21 8 22 23 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 -60.4799 65.5153 -177.551 -57.9209 66.2521 -177.8369 -57.2219 -177.5346 66.5218 -59.0967 178.5759 63.2338 176.0575 53.7301 -61.612 53.6012 -68.7262 175.9317 61.0877 -61.3267 -176.8511 -173.9151 63.6706 -51.8538 -51.4523 -173.8666 70.609 177.0457 55.1833 -61.3811 -61.2839 176.8537 60.2893 55.1757 -66.6867 176.7489 -172.85 -50.7875 65.8391 -51.2002 70.8623 -172.5111 65.434 -172.5034 -55.8769 -177.4511 58.1905 -61.3657 -55.4125 -179.7708 60.6729 61.167 -63.1914 177.2524 -177.4123 -61.131 58.497 61.2348 177.5161 -62.8559 -55.4125 60.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.212171 0.000000 5.140541 9.940708 0.000000 1.425673 4.991689 4.949486 0.000000 2.424611 3.780457 6.291103 1.536205 0.000000 2.409641 6.312047 3.770747 1.533162 2.560917 0.000000 2.955463 2.412771 7.528753 2.579331 1.534903 3.944138 0.000000 2.888508 7.530543 2.410660 2.539172 3.918911 1.531039 5.118344 0.000000 4.362178 1.420350 8.817466 3.926632 2.537598 5.097917 1.525081 6.426378 0.000000 4.306600 8.823594 1.421296 3.892660 5.086468 2.525618 6.433285 1.523580 7.623512 0.000000 2.034838 5.128830 5.066904 1.096144 2.155209 2.156720 2.813539 2.767952 4.224090 4.173103 0.000000 3.363790 4.064989 6.471510 2.160843 1.096773 2.786524 2.161803 4.210388 2.760116 5.203959 2.496892 0.000000 2.698827 4.052260 6.471097 2.157294 1.097829 2.781380 2.144734 4.198585 2.741522 5.203610 3.057061 1.764804 0.000000 2.687487 6.485834 4.060237 2.162483 2.796799 1.097427 4.226614 2.148009 5.211151 2.753005 3.063167 3.122576 2.567175 0.000000 3.355381 6.494330 4.056369 2.162679 2.792915 1.096377 4.234950 2.165101 5.220140 2.745992 2.501825 2.569419 3.111857 1.768434 0.000000 2.634209 2.645478 7.632049 2.825454 2.176750 4.248952 1.096792 5.252142 2.148351 6.633147 3.155572 3.075877 2.506851 4.432656 4.778802 0.000000 3.298436 2.645570 7.634002 2.821152 2.167461 4.251734 1.096990 5.260842 2.155758 6.635500 2.611259 2.519511 3.057654 4.774077 4.448571 1.750388 0.000000 2.565517 7.638464 2.642900 2.794913 4.225615 2.176229 5.258850 1.096651 6.627161 2.147169 3.127529 4.757118 4.402669 2.499505 3.079467 5.161373 5.462549 0.000000 3.214960 7.625283 2.638849 2.767296 4.209859 2.169804 5.242810 1.097211 6.619863 2.151515 2.543381 4.412267 4.732940 3.063306 2.535369 5.430526 5.153685 1.751333 0.000000 4.970310 2.049257 8.977109 4.239463 2.795032 5.245629 2.176204 6.638018 1.094731 7.732914 4.436470 2.567212 3.096900 5.422356 5.136021 3.069853 2.528316 7.006058 6.779952 0.000000 4.541398 2.043871 8.973683 4.238882 2.807081 5.245849 2.169770 6.628665 1.094328 7.732456 4.773985 3.132897 2.560201 5.126942 5.434705 2.499661 3.070119 6.765261 6.990027 1.773899 0.000000 4.915130 8.978939 2.043247 4.201157 5.235310 2.783185 6.638431 2.169433 7.733524 1.094438 4.371340 5.120512 5.422526 3.122692 2.551541 7.005631 6.779535 3.064712 2.510949 7.687457 7.894353 0.000000 4.517317 8.995578 2.050629 4.225756 5.254230 2.795695 6.656844 2.175943 7.745406 1.094691 4.745034 5.430233 5.139241 2.572198 3.106014 6.801804 7.025487 2.512767 3.072573 7.895673 7.699071 1.774168 0.000000 0.972451 5.352902 5.327211 1.955497 2.587264 2.584566 3.224716 3.192915 4.432749 4.418840 2.839611 3.577841 2.442235 2.441841 3.578035 2.817652 3.830617 2.780518 3.783847 5.098081 4.372256 5.087523 4.388882 0.000000 5.354729 0.972404 9.961454 5.052354 3.982415 6.429131 2.564297 7.565860 1.948278 8.900835 4.978365 4.169154 4.485683 6.759447 6.554276 2.907960 2.371867 7.721408 7.520027 2.296288 2.843182 9.011457 9.187501 5.661344 0.000000 4.933349 9.964433 0.972520 5.017501 6.410359 3.982989 7.563986 2.563180 8.896203 1.948976 5.206142 6.747163 6.530610 4.168583 4.497603 7.526657 7.714601 2.369491 2.896869 9.170921 9.007577 2.842815 2.297008 5.059221 10.021646 0.000000 5.4757707 0.3369423 0.3263934 -9.93517 -9.89920 -9.89876 -9.89070 -9.88935 -0.95086 -0.94149 -0.94017 -0.73556 -0.71404 -0.65871 -0.61095 -0.56698 -0.54753 -0.53757 -0.46142 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75889 -18.75172 -18.75059 -9.95061 -9.93648 -9.93517 -9.89920 -9.89876 -9.89070 -9.88935 -0.95086 -0.94149 -0.94017 -0.73556 -0.71404 -0.65871 -0.61095 -0.56698 -0.54753 -0.53757 -0.46142 -0.45761 -0.44550 -0.43102 -0.41155 -0.40710 -0.39253 -0.37987 -0.36377 -0.34626 -0.33498 -0.32904 -0.31619 -0.30034 -0.29837 -0.27108 -0.26748 -0.26320 -0.22375 -0.21434 -0.20887 0.04232 0.04678 0.04919 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 1.13228 0.85954 0.94274 0.90255 1.35790 1.10066 1.01125 0.53813 0.36389 0.21133 1.13228 0.85955 0.94451 0.88858 1.15154 1.26870 1.04772 0.40381 0.47011 0.25081 1.13228 0.85955 0.94445 0.88886 1.15527 1.05034 1.26200 0.40644 0.25357 0.46551 1.17440 0.81407 0.74201 0.52845 0.89977 0.74941 0.91476 0.02233 0.02752 0.18519 1.17427 0.81417 0.72505 0.61409 0.86822 0.90067 0.90949 0.04932 0.19335 0.20737 1.17426 0.81417 0.72547 0.61208 0.86978 0.90163 0.90958 0.05066 0.19567 0.21025 1.17426 0.81419 0.72725 0.59536 0.86032 0.90859 0.91270 0.05952 0.15979 0.18895 1.17425 0.81419 0.72721 0.59443 0.86171 0.89555 0.92614 0.05668 0.14296 0.19962 1.17434 0.81422 0.74412 0.58484 0.77770 0.88149 0.95503 0.05840 0.11190 0.23486 1.17434 0.81422 0.74396 0.58590 0.77979 0.89171 0.94269 0.05939 0.13854 0.21155 0.52269 0.24776 0.51724 0.27631 0.51812 0.28525 0.51835 0.28362 0.51704 0.27222 0.51331 0.24143 0.51881 0.29000 0.51636 0.27233 0.51565 0.25792 0.52391 0.29292 0.52143 0.26177 0.52147 0.26330 0.52403 0.29119 0.49956 0.17664 0.49992 0.16649 0.49995 0.16677 0.0614 -1.4910 0.8311 1.7081 -92.0894 -64.3142 -56.1920 -6.5381 -13.1545 2.1301 -21.2242 6.5510 14.6732 -6.5381 -13.1545 2.1301 -0.2716 -2.0124 0.4597 -11.5269 16.4259 -4.0068 14.9203 6.2807 0.7517 -7.5783 -4934.3401 -262.0976 -119.8130 -170.1538 -339.0825 -1.5092 12.1144 -2.7130 4.9212 -598.8297 -567.9285 -58.5970 5.6978 1.7723 4.6491 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 0 132.0731 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326124 0.000000 5.333682 10.159329 0.000000 1.483284 5.084453 5.078360 0.000000 2.495047 3.876568 6.414238 1.544303 0.000000 2.491306 6.417317 3.877544 1.544810 2.572285 0.000000 3.019317 2.507883 7.652415 2.578788 1.544896 3.955421 0.000000 3.027227 7.653908 2.506027 2.573882 3.950048 1.544597 5.146626 0.000000 4.418815 1.472276 8.961785 3.945942 2.561378 5.133563 1.538639 6.476322 0.000000 4.387952 8.967261 1.472376 3.941832 5.136842 2.564638 6.482212 1.538405 7.698175 0.000000 2.035565 5.204493 5.173567 1.106641 2.181459 2.181754 2.778508 2.755964 4.234907 4.235203 0.000000 3.441187 4.200401 6.527376 2.171040 1.109539 2.756464 2.186781 4.173021 2.822998 5.213674 2.560625 0.000000 2.764981 4.141017 6.632878 2.175894 1.112123 2.823398 2.187101 4.282441 2.773930 5.275449 3.092590 1.777232 0.000000 2.741968 6.627593 4.154929 2.174073 2.837667 1.112325 4.284163 2.191490 5.291854 2.754195 3.090179 3.129195 2.634043 0.000000 3.440581 6.537238 4.195281 2.175576 2.747806 1.109064 4.185188 2.183321 5.188570 2.857438 2.578734 2.466410 3.085158 1.777975 0.000000 2.641834 2.729602 7.761709 2.790679 2.181450 4.255666 1.105288 5.289310 2.171966 6.671998 3.046517 3.098946 2.563716 4.490515 4.735701 0.000000 3.403589 2.777313 7.719017 2.832739 2.178537 4.239316 1.111142 5.248845 2.177389 6.659213 2.579170 2.515876 3.100082 4.811426 4.370786 1.778326 0.000000 2.601554 7.707621 2.782180 2.736552 4.219537 2.171219 5.233637 1.109073 6.639968 2.181963 2.945007 4.696307 4.490609 2.585138 3.088086 5.141746 5.380991 0.000000 3.486426 7.771462 2.717161 2.873085 4.254888 2.185598 5.295719 1.107431 6.673018 2.164484 2.612784 4.347637 4.824837 3.104636 2.493701 5.517580 5.162966 1.780132 0.000000 5.043020 2.136252 9.086346 4.263745 2.805770 5.259935 2.190129 6.655427 1.112880 7.787128 4.486491 2.610893 3.095323 5.474174 5.076406 3.099424 2.543742 6.992906 6.780588 0.000000 4.565828 2.043740 9.143815 4.250499 2.831092 5.297652 2.186575 6.706567 1.103903 7.822804 4.779662 3.209516 2.588959 5.222123 5.424840 2.522001 3.099183 6.823086 7.071370 1.794513 0.000000 5.050540 9.156963 2.044107 4.306006 5.309984 2.839039 6.721624 2.190987 7.831000 1.103839 4.545613 5.153158 5.484445 3.094429 2.687089 7.078872 6.851489 3.104959 2.519186 7.762278 7.993298 0.000000 4.477857 9.092051 2.136670 4.206152 5.265943 2.808330 6.662593 2.186540 7.788626 1.113000 4.743790 5.434364 5.169338 2.536517 3.226874 6.781006 7.012879 2.543605 3.092506 7.933501 7.755438 1.794663 0.000000 0.992722 5.464488 5.567454 2.023009 2.667154 2.702154 3.309497 3.392280 4.497067 4.530722 2.867388 3.661465 2.515309 2.532036 3.679076 2.869938 3.952849 2.952258 4.084437 5.167346 4.399542 5.218766 4.373835 0.000000 5.505281 0.990669 10.204912 5.189537 4.123914 6.573251 2.678330 7.711494 2.021387 9.083551 5.097085 4.357253 4.618363 6.939265 6.647363 2.979465 2.529425 7.787817 7.688023 2.438326 2.876427 9.248580 9.324817 5.810799 0.000000 5.114277 10.194025 0.990787 5.136987 6.559330 4.118218 7.697974 2.669259 9.067381 2.020137 5.239518 6.830197 6.756165 4.346141 4.657753 7.666351 7.786420 2.527895 2.960400 9.308721 9.225295 2.875783 2.438936 5.333229 10.250595 0.000000 5.0985973 0.3259057 0.3159889 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3883 LenP2D= 13224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.84D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.061858834191 -501.129992417888 -0.068133583697 -501.328425757457 -0.198433339569 -501.337677512044 -0.009251754587 -501.340582111780 -0.002904599735 -501.340592227038 -0.000010115258 -501.340595340671 -0.000003113633 -501.340720020987 -0.000124680316 -501.340720072579 -0.000000051592 -501.340720121500 -0.000000048921 -501.340720132145 -0.000000010645 -501.340720133527 -0.000000001382 -501.340720133556 -0.000000000029 -501.340720133547 0.000000000009 -501.340720134 14 4.996282710903e+02 -2.269141652800e+03 7.200520804798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 983040000 MDV= 944436512 LenX= 944436512 LenY= 944418647 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41686965e-02 -5.86596390e-01 3.26993466e-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 25 26 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000659650 0.032827183 -0.007333406 0.029509925 0.013468584 0.010897166 -0.029548037 -0.000846469 -0.016898719 0.003577413 -0.023060169 -0.001794731 0.001174072 0.001108854 -0.002974157 0.000363491 0.003514676 -0.004415710 -0.008171930 -0.002936395 0.003443785 0.003414260 -0.007406782 0.000743418 -0.015987970 -0.005178780 -0.000372212 0.014149437 -0.003396172 0.001477321 -0.000635648 0.005285494 -0.005897771 -0.000463209 -0.007704889 -0.002652265 -0.001771644 -0.003316370 0.008902360 0.002526138 -0.003506587 0.008877782 -0.000568805 -0.007210520 -0.002785706 -0.000459693 0.004497859 0.003177198 0.000181360 0.000422303 -0.009407810 0.002818407 0.006437266 0.004014225 -0.001408775 -0.000309473 -0.006638884 -0.005727563 -0.013350072 -0.002027880 0.002699229 0.000870661 0.005944063 -0.002950283 -0.004287960 -0.004047730 0.005900416 -0.006076524 0.012110856 0.000693164 0.000658627 0.017594890 0.003357125 0.004568945 -0.015074346 -0.003330530 0.014926707 0.005138260 0.032827183 0.009244841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.352500941461 -501.352540203299 -0.000039261838 -501.352539912962 0.000000290337 -501.352564569439 -0.000024656477 -501.352564643858 -0.000000074418 -501.352564649536 -0.000000005679 -501.352564672911 -0.000000023375 -501.352564673118 -0.000000000206 -501.352564673130 -0.000000000012 -501.352564673129 0.000000000001 -501.352564673 10 4.988950359473e+02 -2.248920181140e+03 7.104445981937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 983040000 MDV= 944436512 LenX= 944436512 LenY= 944418647 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762753 -18.755479 -18.754579 -9.957202 -9.942487 -9.941520 -9.907977 -9.906883 -9.897770 -9.896378 -0.929640 -0.920923 -0.920033 -0.735480 -0.711583 -0.658258 -0.609367 -0.561373 -0.542622 -0.533816 -0.453710 -0.449119 -0.437487 -0.424910 -0.406003 -0.401820 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 1.13238 0.85945 0.94835 0.91499 1.35119 1.08293 0.99471 0.54853 0.38563 0.21735 1.13238 0.85947 0.94888 0.90494 1.11905 1.25805 1.05342 0.41073 0.47554 0.27423 1.13238 0.85948 0.94877 0.90515 1.12004 1.02589 1.28469 0.41181 0.25045 0.49903 1.17449 0.81406 0.74182 0.55585 0.89216 0.74839 0.88594 0.02084 0.04297 0.17809 1.17430 0.81420 0.72339 0.62676 0.86155 0.89187 0.90638 0.04860 0.17483 0.20512 1.17430 0.81420 0.72377 0.62586 0.86162 0.89252 0.90530 0.04860 0.17703 0.20152 1.17429 0.81422 0.72543 0.60883 0.85140 0.90545 0.90763 0.05475 0.16185 0.18024 1.17428 0.81422 0.72502 0.61119 0.85155 0.89844 0.91589 0.05348 0.15904 0.18341 1.17443 0.81423 0.74225 0.60825 0.75923 0.86996 0.94485 0.05857 0.12174 0.22928 1.17443 0.81423 0.74253 0.60774 0.75977 0.89094 0.92318 0.05935 0.15806 0.19541 0.51730 0.26913 0.51165 0.28697 0.51166 0.29320 0.51166 0.29763 0.51175 0.28365 0.50927 0.24857 0.51272 0.30121 0.50993 0.27347 0.51160 0.27198 0.51523 0.30500 0.51694 0.26917 0.51706 0.27068 0.51514 0.30404 0.49052 0.18932 0.49108 0.17859 0.49082 0.17783 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 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.435500 -0.436686 -0.437682 -0.054599 -0.427001 -0.424701 -0.384100 -0.386511 -0.322788 -0.325648 0.213573 0.201379 0.195141 0.190712 0.204594 0.242154 0.186067 0.216600 0.216420 0.179770 0.213888 0.212257 0.180827 0.320164 0.330325 0.331343 0.00000 4.74284580e-02 -5.05534539e-01 1.88842993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1206 -1.2849 0.4800 1.3770 -93.7631 -64.3180 -56.3580 -6.9511 -12.0548 0.8114 -22.2834 7.1617 15.1217 -6.9511 -12.0548 0.8114 1.6530 -2.4896 0.5007 -12.2000 29.4708 -12.3870 16.6962 6.9093 -1.4769 -5.8650 -5124.4021 -270.5150 -126.1789 -191.6560 -321.8298 -5.2086 4.7277 -1.9791 2.1073 -610.0201 -595.6495 -61.2852 -14.7084 3.9192 5.2420 0 -501.3525647 5.201E-9 4.472E-5 -16.5671535,5.3245552,11.2425983,-5.1679602,-8.9624277,0.6032611 C01 [X(C7H16O3)] 0.0474285 -0.5055345 0.188843 @ -0.000012510 -0.000125524 -0.000121858 -0.000038768 -0.000085343 0.000088655 0.000036174 -0.000110381 0.000028261 0.000022034 0.000177302 0.000051979 0.000066706 -0.000010523 0.000024816 -0.000075698 -0.000004696 0.000018495 -0.000057161 -0.000013275 0.000010210 0.000030138 -0.000004812 0.000011895 0.000088329 0.000068488 -0.000038360 -0.000080707 0.000056511 -0.000033564 -0.000006218 0.000003527 -0.000025897 -0.000015076 -0.000007633 -0.000010821 -0.000009396 -0.000006201 0.000010711 0.000007781 -0.000004764 0.000011910 0.000024204 -0.000010370 -0.000014005 -0.000003870 0.000011557 -0.000005973 -0.000004339 0.000009294 -0.000023382 0.000008792 0.000010533 0.000004552 0.000009523 0.000002969 -0.000020061 -0.000014790 -0.000040529 -0.000009950 0.000009825 0.000011044 0.000017600 0.000000266 -0.000008425 -0.000017348 0.000004034 -0.000012079 0.000033789 0.000009584 0.000006396 0.000059346 -0.000020430 0.000033966 -0.000047631 0.000021574 0.000052968 -0.000003369 132.0731 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227179 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32234.inp" -scrdir="/scratch/" chk=000227179-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 000227179 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 16 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000127 0.000050 0.013263 0.004900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.2279866375 132 304 132 41 41 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 26 26 26 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 0 132.0731 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326124 0.000000 5.333682 10.159329 0.000000 1.483283 5.084453 5.078360 0.000000 2.495048 3.876568 6.414238 1.544304 0.000000 2.491306 6.417317 3.877544 1.544810 2.572285 0.000000 3.019317 2.507883 7.652415 2.578788 1.544896 3.955421 0.000000 3.027227 7.653908 2.506027 2.573881 3.950048 1.544597 5.146626 0.000000 4.418815 1.472276 8.961785 3.945942 2.561378 5.133562 1.538638 6.476321 0.000000 4.387953 8.967262 1.472375 3.941832 5.136842 2.564639 6.482212 1.538406 7.698175 0.000000 2.035565 5.204493 5.173567 1.106641 2.181459 2.181753 2.778508 2.755964 4.234907 4.235203 0.000000 3.441188 4.200400 6.527377 2.171041 1.109539 2.756464 2.186780 4.173021 2.822998 5.213675 2.560625 0.000000 2.764980 4.141017 6.632877 2.175894 1.112123 2.823397 2.187101 4.282440 2.773930 5.275449 3.092590 1.777232 0.000000 2.741968 6.627593 4.154928 2.174073 2.837667 1.112325 4.284163 2.191489 5.291854 2.754195 3.090179 3.129196 2.634043 0.000000 3.440582 6.537239 4.195281 2.175577 2.747806 1.109064 4.185189 2.183321 5.188570 2.857438 2.578734 2.466411 3.085157 1.777975 0.000000 2.641834 2.729602 7.761708 2.790679 2.181450 4.255666 1.105288 5.289310 2.171966 6.671998 3.046517 3.098946 2.563715 4.490515 4.735701 0.000000 3.403589 2.777313 7.719017 2.832739 2.178537 4.239316 1.111142 5.248845 2.177388 6.659214 2.579170 2.515876 3.100082 4.811426 4.370787 1.778326 0.000000 2.601553 7.707621 2.782180 2.736551 4.219536 2.171218 5.233636 1.109073 6.639967 2.181964 2.945007 4.696307 4.490608 2.585137 3.088086 5.141746 5.380991 0.000000 3.486426 7.771462 2.717162 2.873084 4.254888 2.185598 5.295719 1.107431 6.673018 2.164485 2.612783 4.347637 4.824836 3.104635 2.493702 5.517579 5.162965 1.780132 0.000000 5.043020 2.136253 9.086346 4.263746 2.805770 5.259935 2.190129 6.655426 1.112880 7.787129 4.486491 2.610892 3.095324 5.474174 5.076406 3.099423 2.543742 6.992906 6.780588 0.000000 4.565828 2.043740 9.143815 4.250500 2.831092 5.297652 2.186575 6.706567 1.103903 7.822805 4.779663 3.209515 2.588960 5.222124 5.424840 2.522001 3.099182 6.823086 7.071370 1.794512 0.000000 5.050540 9.156963 2.044106 4.306006 5.309984 2.839039 6.721624 2.190987 7.831000 1.103839 4.545613 5.153158 5.484445 3.094429 2.687089 7.078872 6.851489 3.104959 2.519186 7.762278 7.993298 0.000000 4.477858 9.092051 2.136670 4.206152 5.265944 2.808331 6.662593 2.186540 7.788626 1.113000 4.743790 5.434365 5.169338 2.536517 3.226874 6.781006 7.012879 2.543605 3.092507 7.933501 7.755438 1.794663 0.000000 0.992723 5.464488 5.567454 2.023009 2.667154 2.702154 3.309497 3.392280 4.497067 4.530723 2.867388 3.661465 2.515309 2.532036 3.679076 2.869938 3.952849 2.952258 4.084437 5.167345 4.399542 5.218766 4.373835 0.000000 5.505280 0.990670 10.204912 5.189537 4.123914 6.573251 2.678330 7.711494 2.021386 9.083551 5.097085 4.357253 4.618363 6.939265 6.647363 2.979465 2.529424 7.787816 7.688022 2.438326 2.876427 9.248580 9.324817 5.810799 0.000000 5.114277 10.194026 0.990787 5.136987 6.559330 4.118218 7.697975 2.669260 9.067381 2.020137 5.239519 6.830198 6.756165 4.346141 4.657753 7.666351 7.786420 2.527895 2.960401 9.308721 9.225296 2.875783 2.438937 5.333230 10.250595 0.000000 C7H16O3 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 0 132.0731 AuxInfo=1/0/N:7,8,5,6,9,10,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)/rA:26OOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s3s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 5.0985977 0.3259057 0.3159889 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= 4278 NPrTT= 21168 LenC2= 3883 LenP2D= 13224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.84D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.091957605338 -501.147326105106 -0.055368499768 -501.337251024359 -0.189924919252 -501.349079123081 -0.011828098722 -501.352572919379 -0.003493796298 -501.352584932703 -0.000012013324 -501.352590155149 -0.000005222447 -501.352589790886 0.000000364264 -501.352589866176 -0.000000075290 -501.352589905716 -0.000000039541 -501.352589917282 -0.000000011566 -501.352589919300 -0.000000002018 -501.352589919354 -0.000000000054 -501.352589919346 0.000000000008 -501.352589919 14 4.988948669552e+02 -2.248919914280e+03 7.104444707682e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714891. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.61D-15 1.23D-09 XBig12= 7.52D+01 1.86D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.61D-15 1.23D-09 XBig12= 6.62D+00 4.14D-01. 78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 1.33D-02 1.59D-02. 78 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 1.64D-06 1.12D-04. 31 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 7.46D-11 8.25D-07. 3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 1.86D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.361 -0.182 78.270 -0.167 -0.932 76.185 132.997 1.244 130.816 2.137 0.894 130.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.800S Mon Jan 8 05:03:27 2018 -18.76277 -18.75548 -18.75458 -9.95721 -9.94249 -9.94152 -9.90798 -9.90689 -9.89777 -9.89638 -0.92965 -0.92092 -0.92003 -0.73548 -0.71158 -0.65826 -0.60937 -0.56137 -0.54262 -0.53382 -0.45371 -0.44912 -0.43749 -0.42491 -0.40601 -0.40182 -0.38559 -0.37476 -0.35970 -0.34187 -0.33165 -0.32541 -0.31428 -0.30074 -0.29789 -0.27465 -0.27134 -0.26662 -0.22632 -0.21609 -0.21214 0.03577 0.03971 0.04291 0.08192 0.08273 0.09103 0.10293 0.11465 0.11857 0.12093 0.13153 0.15054 0.15345 0.16048 0.16255 0.17547 0.19017 0.19210 0.19360 0.19689 0.21825 0.22588 0.23379 0.24488 0.25157 0.25456 0.28999 0.29193 0.29647 0.31372 0.32211 0.33676 0.35615 0.35971 0.37271 0.37504 0.39847 0.40785 0.43793 0.43992 0.47143 0.47744 0.48822 0.52491 0.53749 0.60910 0.66035 0.67618 0.68887 0.73065 0.76661 0.77415 0.81316 0.82642 0.84310 0.85333 0.87965 0.89344 0.94392 0.96015 0.97451 0.98553 0.99372 0.99704 1.00115 1.05693 1.06330 1.07472 1.11382 1.13779 1.14716 1.15732 1.16949 1.18564 1.23537 1.24801 1.34995 1.47523 1.64266 1.64570 1.65193 22.43802 22.52800 22.55450 22.60649 22.63053 22.66326 22.66488 41.48411 41.48887 41.50100 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 26 O O O C C C C C C C H H H H H H H H H H H H H H H H -0.435476 -0.436686 -0.437684 -0.054732 -0.427008 -0.424730 -0.384032 -0.386481 -0.322762 -0.325612 0.213568 0.201385 0.195150 0.190734 0.204610 0.242137 0.186054 0.216588 0.216421 0.179764 0.213871 0.212241 0.180824 0.320189 0.330326 0.331344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.115287 -0.106360 -0.106341 0.158836 -0.030473 -0.029386 0.044159 0.046527 0.070873 0.067453 0.00000 4.69961079e-02 -4.85622039e-01 2.35382359e-01 1.08361272e+02 -1.81893389e-01 7.82695982e+01 -1.66994095e-01 -9.31786439e-01 7.61847208e+01 -7.0775 -0.0011 -0.0009 -0.0008 10.3700 15.9123 34.6619 56.3890 60.1119 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 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|A|A|A 34.6302 56.2839 60.0842 79.9729 89.3420 141.3321 153.0522 155.6065 233.6820 278.4093 296.7028 313.6116 320.7494 328.9768 422.8190 436.2273 523.8483 537.8916 753.4870 755.9833 811.7924 839.1307 896.6098 948.9220 957.8043 994.9549 1019.9847 1028.2732 1056.9765 1066.6963 1069.6585 1080.4690 1106.6164 1110.8598 1136.3613 1215.8809 1235.4369 1244.9670 1265.7250 1279.0285 1282.0845 1299.3112 1320.4904 1325.5347 1341.4991 1358.8026 1362.3059 1366.4862 1383.2154 1383.7799 1448.0739 1459.3705 1467.4285 1469.1970 1484.5048 1485.7421 2938.9760 2940.0291 2946.4476 2951.1437 2965.4535 2980.1430 3002.8967 3005.2604 3030.6173 3042.3137 3050.6847 3069.7422 3071.9797 3532.3740 3559.8129 3560.1250 5.5945 2.7687 2.0025 3.9601 2.3492 2.6670 3.9976 2.2135 5.1456 2.8255 2.2360 1.2047 1.2278 1.2682 4.2571 2.2473 2.9700 3.3540 1.1274 1.2840 1.9197 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