Gaussian 09 GINC-KIMIK2031 CBGUSER 000070343 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13940.inp" -scrdir="/scratch/" chk=000070343.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 4 8 7 25 7 5 6 7 14 15 16 17 18 19 9 10 11 20 12 21 13 22 13 23 24 1.428 1.3676 1.3575 0.9809 1.2253 1.5259 1.5258 1.5231 1.0965 1.0944 1.0959 1.0959 1.0966 1.0945 1.3917 1.3916 1.3949 1.086 1.3948 1.086 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 2 2 3 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 25 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 9 10 10 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 116.5663 111.8951 108.0327 108.046 105.6063 112.3516 111.2227 111.2474 110.7282 113.1587 111.4277 105.9149 106.8818 108.39 111.4431 110.5575 113.1843 106.8386 108.4173 106.0649 122.2204 113.3723 124.4073 119.7682 119.7702 120.4616 119.7677 121.0763 119.1385 119.771 121.0747 119.1361 119.9968 120.0028 119.9993 119.9959 120.0132 119.9899 120.0069 119.9957 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 25 25 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 9 9 22 22 10 10 23 23 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 8 8 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 7 9 10 3 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 60.907 -60.8753 179.9982 90.0 -89.9529 0.0086 179.9986 170.2715 -70.9936 51.4509 -70.6433 48.0916 170.5361 54.8085 173.5434 -64.0121 -51.1251 -169.7899 71.3858 -170.2025 71.1327 -47.6916 64.3591 -54.3056 -173.1299 -176.9446 3.0451 -59.9914 119.9983 66.0737 -113.9366 -179.9487 1.5877 0.0039 -178.4597 179.9579 -1.6037 0.0053 178.4437 -0.0079 -179.6339 178.4856 -1.1405 -0.0105 179.6263 -178.4793 1.1574 0.0026 -179.8255 179.6287 -0.1994 0.0066 179.8347 -179.6303 0.1978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4953 LenP2D= 17279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.42D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00421 0.00426 0.01253 0.02157 0.02158 0.02158 0.02163 0.02166 0.02176 0.02181 0.02195 0.02233 0.02305 0.02482 0.04459 0.05315 0.05667 0.05687 0.05751 0.05777 0.06099 0.07687 0.14412 0.14888 0.15635 0.15995 0.15998 0.15999 0.16000 0.16014 0.16040 0.16077 0.16224 0.16313 0.16631 0.17516 0.20399 0.22008 0.22045 0.23928 0.26156 0.26799 0.28289 0.29014 0.29966 0.33548 0.34067 0.34140 0.34184 0.34226 0.34350 0.35225 0.35264 0.35278 0.35300 0.35479 0.35772 0.40736 0.42345 0.44200 0.45864 0.46491 0.46516 0.47391 0.48383 0.51364 0.55937 0.90538 RFO step: Lambda=-1.42536122D-08. 1 2 0.00064371 0.00000021 0.00000014 0.00000003 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 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 2.82085 2.68246 2.66622 1.88064 2.34728 2.92407 2.92352 2.91257 2.08297 2.08584 2.08549 2.08548 2.08291 2.08574 2.67547 2.67537 2.67040 2.06869 2.67035 2.06868 2.67344 2.07075 2.67347 2.07074 2.07000 2.06284 1.89755 1.94161 1.94274 1.79733 1.94634 1.91478 1.91538 1.91946 1.91617 1.93218 1.89959 1.89798 1.89796 1.93230 1.91848 1.91636 1.89811 1.89827 1.89983 2.12892 1.91009 2.24418 2.08976 2.08884 2.09932 2.08855 2.08108 2.11318 2.08854 2.08089 2.11340 2.10057 2.08704 2.09552 2.10062 2.08715 2.09536 2.08860 2.09722 2.09728 1.09087 -1.09140 3.14072 1.62247 -1.62879 0.00006 3.14128 3.05564 -1.13785 0.95782 -1.04729 1.04241 3.13807 1.07850 -3.11499 -1.01932 -0.95495 -3.05237 1.14131 -3.13457 1.05119 -1.03831 1.02317 -1.07425 3.11943 3.14153 -0.00047 -1.07296 2.06822 1.07125 -2.07075 3.04851 -0.06428 0.01725 -3.09554 -3.04844 0.06468 -0.01713 3.09600 -0.00378 -3.13472 3.10846 -0.02248 0.00354 3.13458 -3.10905 0.02200 -0.00968 -3.13691 3.12120 -0.00603 0.00981 3.13703 -3.12119 0.00604 -0.00003 0.00002 -0.00005 0.00000 0.00003 0.00002 0.00003 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00013 0.00001 0.00006 0.00009 0.00007 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00007 0.00001 0.00005 0.00001 -0.00014 -0.00001 -0.00010 -0.00001 -0.00006 0.00008 0.00009 0.00000 -0.00007 -0.00005 -0.00002 0.00008 0.00000 0.00006 0.00000 0.00008 -0.00008 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00002 -0.00006 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00030 -0.00037 -0.00040 -0.00002 -0.00004 -0.00005 -0.00008 0.00015 0.00019 0.00015 0.00023 0.00027 0.00023 0.00013 0.00017 0.00013 -0.00013 -0.00015 -0.00018 -0.00024 -0.00026 -0.00029 -0.00006 -0.00008 -0.00011 -0.00045 -0.00048 -0.00041 -0.00043 -0.00050 -0.00052 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00007 -0.00002 -0.00006 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00034 -0.00034 -0.00036 -0.00007 -0.00008 -0.00001 -0.00007 0.00011 0.00009 0.00011 0.00012 0.00010 0.00011 0.00016 0.00013 0.00015 0.00006 0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00030 -0.00038 -0.00026 -0.00033 -0.00028 -0.00035 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00015 0.00000 -0.00017 0.00000 0.00006 0.00013 0.00009 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00014 0.00000 0.00000 -0.00002 -0.00016 0.00005 -0.00010 0.00000 0.00000 0.00005 0.00006 -0.00002 -0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00005 0.00003 0.00007 -0.00010 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00071 -0.00076 -0.00009 -0.00012 -0.00006 -0.00015 0.00027 0.00028 0.00026 0.00036 0.00036 0.00034 0.00029 0.00030 0.00027 -0.00007 -0.00012 -0.00014 -0.00024 -0.00029 -0.00031 -0.00005 -0.00010 -0.00012 -0.00076 -0.00086 -0.00067 -0.00077 -0.00077 -0.00087 0.00000 0.00003 0.00002 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.82069 2.68246 2.66605 1.88064 2.34734 2.92420 2.92362 2.91257 2.08294 2.08583 2.08549 2.08548 2.08288 2.08574 2.67548 2.67538 2.67039 2.06869 2.67033 2.06868 2.67344 2.07075 2.67347 2.07074 2.06999 2.06288 1.89756 1.94175 1.94274 1.79733 1.94632 1.91462 1.91543 1.91937 1.91617 1.93218 1.89964 1.89804 1.89793 1.93226 1.91846 1.91631 1.89817 1.89827 1.89988 2.12895 1.91016 2.24408 2.08979 2.08883 2.09931 2.08855 2.08105 2.11322 2.08854 2.08084 2.11345 2.10057 2.08704 2.09553 2.10063 2.08715 2.09536 2.08859 2.09722 2.09728 1.09024 -1.09211 3.13995 1.62238 -1.62891 0.00000 3.14113 3.05591 -1.13757 0.95807 -1.04694 1.04277 3.13841 1.07879 -3.11469 -1.01905 -0.95502 -3.05249 1.14118 -3.13481 1.05091 -1.03861 1.02312 -1.07435 3.11932 3.14077 -0.00133 -1.07363 2.06745 1.07048 -2.07162 3.04851 -0.06425 0.01727 -3.09549 -3.04845 0.06470 -0.01715 3.09600 -0.00380 -3.13472 3.10842 -0.02251 0.00355 3.13459 -3.10905 0.02199 -0.00968 -3.13691 3.12119 -0.00604 0.00980 3.13703 -3.12119 0.00605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003157 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.209545e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 4 8 7 25 7 5 6 7 14 15 16 17 18 19 9 10 11 20 12 21 13 22 13 23 24 1.4927 1.4195 1.4109 0.9952 1.2421 1.5474 1.5471 1.5413 1.1023 1.1038 1.1036 1.1036 1.1022 1.1037 1.4158 1.4157 1.4131 1.0947 1.4131 1.0947 1.4147 1.0958 1.4147 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 1 1 1 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 2 2 3 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 25 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 9 10 10 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 118.1921 108.7214 111.2459 111.3108 102.9794 111.5169 109.7089 109.7434 109.9771 109.7884 110.7056 108.8384 108.7462 108.7448 110.7127 109.9206 109.7995 108.7536 108.7631 108.852 121.978 109.44 128.5821 119.7345 119.6819 120.2824 119.665 119.2374 121.0765 119.6642 119.2262 121.089 120.354 119.5788 120.0643 120.3569 119.5851 120.0553 119.6677 120.162 120.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 25 25 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 9 9 22 22 10 10 23 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 8 8 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 7 9 10 3 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 62.5024 -62.5325 179.9498 92.9607 -93.3226 0.0035 179.9819 175.0753 -65.1938 54.8789 -60.0054 59.7255 179.7982 61.7936 -178.4755 -58.4028 -54.7145 -174.888 65.3925 -179.5976 60.2289 -59.4906 58.6233 -61.5502 178.7304 179.9964 -0.0271 -61.4761 118.5004 61.3781 -118.6454 174.6665 -3.6828 0.9881 -177.3613 -174.663 3.7061 -0.9812 177.3878 -0.2165 -179.6061 178.1017 -1.2878 0.2027 179.5982 -178.1352 1.2603 -0.5549 -179.7319 178.8317 -0.3453 0.5618 179.7388 -178.8308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584514 0.000000 2.625793 2.262310 0.000000 1.427966 2.408932 2.435235 0.000000 2.390886 2.938668 3.484821 1.525864 0.000000 2.391012 2.995569 3.446003 1.525772 2.535145 0.000000 2.351388 1.357499 1.225343 1.523067 2.516057 2.516351 0.000000 1.367571 4.759067 3.991984 2.378254 2.860995 2.860908 3.638111 0.000000 2.386811 5.535554 4.822450 3.219510 3.921430 3.041626 4.473418 1.391674 0.000000 2.386736 5.506047 4.849225 3.219058 3.040910 3.920525 4.473127 1.391560 2.415938 0.000000 3.658589 6.812799 6.185369 4.453371 4.865417 4.188686 5.800934 2.410392 1.394874 2.789698 0.000000 3.658502 6.788865 6.206220 4.453061 4.188348 4.864629 5.800701 2.410294 2.789688 1.394827 2.415947 0.000000 4.150696 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0.04112 -0.11873 -0.00141 -0.07643 -0.00133 0.00457 0.00178 0.00029 -0.03539 -0.00510 -0.01456 -0.03781 0.00034 0.00008 -0.00003 0.00035 -0.00001 0.00012 0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.09337 -0.03277 -0.08300 0.01120 -0.04905 -0.00030 0.02065 0.00506 -0.15983 -0.12282 0.00002 0.07689 0.08703 -0.01092 -0.00738 -0.00144 0.00795 -0.09559 -0.02980 -0.00138 0.00896 0.02076 0.06085 -0.00046 0.03394 0.09974 0.00534 -0.00115 -0.00086 -0.04315 0.00179 0.00036 -0.00430 0.00058 -0.00143 0.00153 0.00052 -0.02086 0.19701 -0.01510 0.03549 0.03227 0.00994 -0.00397 0.02515 -0.02029 0.00141 -0.03117 -0.00381 -0.05312 0.00578 -0.04158 0.03129 0.00218 -0.00750 -0.00274 0.06150 0.01241 -0.08519 -0.00732 0.03314 -0.00244 -0.01126 -0.02750 0.00826 0.00055 0.05958 0.01811 0.03161 0.00680 -0.00257 -0.00555 0.00427 -0.00438 -0.00196 0.03821 -0.07163 -0.04930 -0.00194 -0.03450 -0.00844 -0.12850 -0.08002 -0.05667 0.02966 -0.08166 0.00873 0.05459 -0.02715 -0.28627 0.00060 -0.03717 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0.03492 0.43421 0.11485 -0.74527 -0.16055 0.11437 -0.01433 -0.03094 -0.07511 0.12472 0.01209 0.03534 0.22276 0.27892 0.02207 0.03026 0.32416 0.30034 -0.04035 -0.02445 0.70232 -0.15817 -0.26884 -0.01516 0.17619 0.28201 -0.32362 0.00919 -0.02177 -0.04522 0.28605 0.06349 0.19933 -0.04460 -0.05393 0.01553 -0.28886 0.12205 -0.00830 0.09921 0.00239 -0.03132 0.08482 0.64877 -0.83757 -0.08457 1.63714 -0.38132 -0.05636 -0.01991 0.16631 0.17792 -0.41336 -0.07084 -0.84983 -0.40682 0.05538 -0.53137 0.45152 -0.30529 0.03110 0.00702 -0.32504 0.02209 0.48974 -0.05022 -0.00951 0.05323 -0.22424 0.03446 -0.25882 0.31933 0.32809 -0.01209 0.00268 0.04826 -0.00142 -0.07808 0.00063 -0.03253 0.02430 -0.00085 0.00768 0.00064 -0.00041 0.01680 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13217 0.85952 0.93135 0.89709 0.98298 1.38354 1.12478 0.13959 0.48014 0.34346 1.13226 0.85947 0.94897 0.86543 1.00321 1.26901 1.21180 0.19284 0.50881 0.41468 1.13251 0.85916 0.97941 0.83725 1.30937 1.00347 1.07609 0.42687 0.35427 0.20496 1.17441 0.81388 0.75567 0.43375 0.81316 0.92318 0.80488 0.01095 -0.00130 0.00628 1.17418 0.81427 0.72603 0.69791 0.94425 0.87438 0.92225 0.23284 0.13568 0.22723 1.17418 0.81426 0.72632 0.69752 0.94325 0.88196 0.91526 0.23400 0.14423 0.21710 1.17456 0.81385 0.80756 0.21443 0.88771 0.72912 0.85086 0.13775 0.19054 0.09030 1.17435 0.81391 0.77421 0.27477 0.78933 0.96704 0.81901 0.01764 -0.13103 0.18175 1.17434 0.81403 0.75439 0.51339 0.92635 0.93506 0.78249 0.04049 0.17070 0.23515 1.17434 0.81403 0.75440 0.51319 0.92648 0.93356 0.78390 0.04073 0.16772 0.23781 1.17438 0.81412 0.75589 0.51241 0.91687 0.94116 0.76781 0.01997 0.08148 0.23950 1.17438 0.81412 0.75588 0.51244 0.91677 0.94156 0.76743 0.01949 0.08659 0.23502 1.17437 0.81415 0.75471 0.51952 0.93612 0.91759 0.77541 0.15545 -0.03429 0.23660 0.51075 0.23434 0.51257 0.23902 0.51218 0.25485 0.51200 0.25313 0.51104 0.23669 0.51235 0.23845 0.51776 0.23230 0.51778 0.23225 0.52041 0.24591 0.52037 0.24600 0.52035 0.24564 0.47560 0.13469 0.0376 -0.2260 -3.3790 3.3868 -63.1147 -69.1569 -85.8883 0.4774 3.6137 -1.1197 9.6052 3.5631 -13.1683 0.4774 3.6137 -1.1197 -44.0126 1.0934 4.6660 7.8859 -1.9002 -12.0156 9.7872 -0.6221 6.4034 1.1136 -2030.3810 -456.7836 -360.8256 5.3007 -24.2138 -1.5755 -1.1800 11.5348 0.9840 -480.7501 -575.9100 -145.9194 -8.2165 -6.6136 1.8226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641533 0.000000 2.694913 2.321586 0.000000 1.492727 2.411146 2.511216 0.000000 2.509286 2.907848 3.530916 1.547351 0.000000 2.510018 2.907359 3.532113 1.547062 2.558067 0.000000 2.374281 1.410901 1.242126 1.541266 2.525541 2.525839 0.000000 1.419497 4.876236 4.111044 2.499057 3.065855 3.067232 3.725128 0.000000 2.452145 5.678735 4.964593 3.376511 4.164939 3.328115 4.590502 1.415795 0.000000 2.451449 5.680074 4.961967 3.378798 3.330565 4.169624 4.590422 1.415747 2.455669 0.000000 3.740190 7.009465 6.335221 4.654401 5.184018 4.542472 5.952536 2.445764 1.413115 2.829179 0.000000 3.739689 7.010548 6.333122 4.656052 4.543585 5.188407 5.952453 2.445688 2.829123 1.413088 2.446273 0.000000 4.245057 7.591672 6.923826 5.180724 5.343598 5.345566 6.532108 2.828771 2.453336 2.453362 1.414723 1.414739 0.000000 3.457772 2.588100 3.916694 2.185102 1.102259 2.803698 2.780165 4.093452 5.070646 4.401031 6.093750 5.551228 6.301818 0.000000 2.804116 3.915417 4.461769 2.183817 1.103779 2.799171 3.486328 2.815249 3.799526 2.849845 4.583408 3.836327 4.600674 1.794162 0.000000 2.737070 3.274080 3.486068 2.195391 1.103592 3.519012 2.764027 3.353662 4.654053 3.310564 5.629503 4.586057 5.605481 1.792976 1.794196 0.000000 2.736937 3.276127 3.489716 2.195223 3.519116 1.103589 2.766327 3.353309 3.307408 4.655786 4.583874 5.631009 5.605405 3.815929 3.808375 4.364977 0.000000 3.457646 2.584540 3.914756 2.184103 2.804547 1.102229 2.777684 4.095109 4.398914 5.076616 5.550914 6.100009 6.305336 2.598903 3.154750 3.815319 1.793032 0.000000 2.806800 3.913804 4.463610 2.183667 2.797356 1.103726 3.486602 2.819262 2.848944 3.807408 3.836919 4.591058 4.605287 3.149759 2.584770 3.807888 1.794355 1.794247 0.000000 2.669887 5.472031 4.769922 3.418886 4.514265 3.049954 4.438491 2.171834 1.094704 3.440836 2.189128 3.923302 3.451108 5.299587 4.323435 5.113235 2.688319 4.103433 2.741320 0.000000 2.668593 5.474158 4.764950 3.422540 3.056161 4.520238 4.438085 2.171663 3.440766 1.094697 3.923360 2.189229 3.451209 4.109781 2.747092 2.694708 5.115782 5.307109 4.332381 4.333134 0.000000 4.621550 7.744589 7.098769 5.472035 6.109671 5.120989 6.729099 3.437156 2.174026 3.924898 1.095795 3.440676 2.180703 6.955391 5.509764 6.636776 5.006451 6.092498 4.377093 2.519226 5.018914 0.000000 4.620921 7.746451 7.095555 5.474634 5.123991 6.115420 6.729084 3.437120 3.924836 2.174065 3.440607 1.095790 2.180617 6.094988 4.379171 5.010032 6.639193 6.963591 5.518832 5.018847 2.519496 4.348350 0.000000 5.340062 8.663199 8.015864 6.254541 6.346668 6.348706 7.623601 3.924163 3.445549 3.445583 2.181420 2.181468 1.095395 7.274332 5.532100 6.598430 6.598405 7.278196 5.536630 4.358196 4.358342 2.514070 2.513986 0.000000 4.341767 0.995192 2.390729 3.282202 3.803941 3.803977 1.970380 5.664334 6.470482 6.470723 7.834869 7.835058 8.438539 3.474798 4.851841 3.996151 3.999242 3.471495 4.850884 6.204412 6.204565 8.558011 8.558443 9.521802 0.000000 1.9405880 0.4207447 0.4094941 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= 151 151 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4919 LenP2D= 17057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.51D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.827445776216 -612.828522345812 -0.001076569596 -613.023270607528 -0.194748261715 -612.821267153845 0.202003453683 -613.104919779493 -0.283652625648 -613.132914830724 -0.027995051232 -613.133726000190 -0.000811169466 -613.133825164753 -0.000099164563 -613.133834107765 -0.000008943012 -613.133848362846 -0.000014255080 -613.133848347066 0.000000015780 -613.133848605998 -0.000000258932 -613.133848624389 -0.000000018392 -613.133848653021 -0.000000028632 -613.133848654280 -0.000000001259 -613.133848654366 -0.000000000086 -613.133848654393 -0.000000000028 -613.133848654 17 6.111006046858e+02 -3.038102548273e+03 1.011148736505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47929533e-02 -8.89204452e-02 -1.32941824e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013154819 0.001977554 0.042872416 -0.007979124 -0.003232543 -0.034048241 -0.008017184 0.003240996 0.033895889 0.002101882 -0.001957176 -0.021791845 -0.014360664 -0.011450964 -0.016543349 -0.014975607 0.010120577 -0.016934055 0.018415858 0.000623662 0.003906121 0.008384140 0.000026836 -0.003360703 0.005357487 0.016570559 0.001680971 0.005232312 -0.016448173 0.003345870 0.005129748 0.007909136 -0.000265270 0.005204799 -0.007958043 0.000456888 0.014657332 -0.000308251 -0.004590844 -0.005308766 0.000394852 -0.003279111 0.005953329 0.003356252 0.000650885 -0.000353439 -0.002378047 0.004722227 -0.000312210 0.002711663 0.004505243 -0.005179102 -0.000544712 -0.003722497 0.005729315 -0.003394612 0.000850624 -0.005261523 0.002956066 0.001570458 -0.005273748 -0.002760142 0.001764362 0.002911598 0.005808386 -0.000718314 0.002835024 -0.005803733 -0.000165292 0.006493013 -0.000089547 -0.001638395 -0.008229648 0.000629404 0.006835960 0.042872416 0.010454112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.150668046590 -613.150684040123 -0.000015993534 -613.150683906002 0.000000134121 -613.150684143213 -0.000000237211 -613.150684207122 -0.000000063908 -613.150684217810 -0.000000010689 -613.150684217916 -0.000000000106 -613.150684217926 -0.000000000010 -613.150684217931 -0.000000000005 -613.150684218 9 6.101701948951e+02 -2.997224185675e+03 9.913446694722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815050 -18.774742 -18.772514 -10.040405 -9.990944 -9.962000 -9.912595 -9.912582 -9.909700 -9.909294 -9.909257 -9.899406 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0.936297 0.941127 0.945740 0.966601 0.984841 1.046608 1.049202 1.068172 1.090394 1.115060 1.140560 1.156782 1.168437 1.195907 1.212836 1.252937 1.277755 1.325558 1.333858 1.483287 1.594779 1.677205 1.792108 22.283996 22.394942 22.528171 22.554337 22.567932 22.609251 22.619486 22.641571 22.661024 22.767134 41.449013 41.521014 41.584436 29.116259 29.116597 29.116811 15.956457 15.960756 15.957006 15.956360 15.955902 15.956258 15.954120 15.955246 15.955239 15.956099 2.502242 2.513815 2.835745 1.525990 1.602656 1.605675 1.723897 1.355360 1.676421 1.768951 1.468002 1.571755 1.324820 1.398765 1.478048 1.333593 2.326517 1.393349 1.376817 1.175012 1.333109 1.364239 1.693051 1.221462 1.376873 1.620406 1.258861 1.398261 1.368938 1.756953 2.405332 2.426766 1.205733 2.291600 1.492976 2.328312 1.388345 1.533794 1.697753 2.085830 1.515945 1.385030 1.387268 1.487493 1.184368 2.088299 1.145818 1.160124 1.254230 1.244466 1.267373 1.772809 1.103637 1.920756 1.148093 1.263076 1.467746 1.118204 1.561662 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85938 0.94053 0.92373 0.95455 1.37296 1.09937 0.17098 0.48454 0.36719 1.13237 0.85938 0.95276 0.89265 0.99024 1.26924 1.18374 0.21441 0.52197 0.41797 1.13256 0.85911 0.98262 0.84588 1.30191 1.00431 1.06341 0.42765 0.35826 0.20749 1.17454 0.81385 0.75203 0.47883 0.77199 0.91249 0.80298 0.03017 0.01458 0.01428 1.17423 0.81430 0.72634 0.70151 0.94091 0.86645 0.91124 0.21889 0.13443 0.21098 1.17423 0.81430 0.72636 0.70153 0.94101 0.87501 0.90275 0.21888 0.14391 0.20139 1.17470 0.81384 0.80850 0.25550 0.86463 0.70753 0.84388 0.13313 0.19705 0.07407 1.17446 0.81399 0.77177 0.33456 0.76674 0.95131 0.80649 -0.00657 -0.11306 0.19267 1.17439 0.81408 0.75428 0.53609 0.91851 0.92542 0.77244 0.03416 0.16041 0.24471 1.17439 0.81408 0.75429 0.53613 0.91851 0.92424 0.77361 0.03434 0.15927 0.24595 1.17442 0.81416 0.75621 0.52310 0.91098 0.93368 0.75740 0.01623 0.08018 0.24603 1.17442 0.81416 0.75622 0.52303 0.91103 0.93373 0.75729 0.01640 0.08339 0.24264 1.17441 0.81419 0.75490 0.53115 0.93347 0.90629 0.76509 0.14991 -0.02890 0.24310 0.50682 0.24445 0.50887 0.25312 0.50893 0.26123 0.50892 0.26132 0.50682 0.24425 0.50891 0.25315 0.51279 0.24366 0.51276 0.24357 0.51567 0.25611 0.51567 0.25609 0.51562 0.25434 0.47252 0.14370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.305559 -0.434731 -0.183209 0.234270 -0.699282 -0.699366 0.127194 0.307630 -0.334487 -0.334808 -0.212395 -0.212323 -0.243618 0.248721 0.238009 0.229840 0.229759 0.248928 0.237944 0.243550 0.243667 0.228212 0.228237 0.230038 0.383778 0.00000 8.75721145e-02 -6.01804300e-02 -1.28186447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2226 -0.1530 -3.2582 3.2693 -62.8232 -69.3481 -86.1762 0.1688 3.6186 -0.8055 9.9593 3.4344 -13.3937 0.1688 3.6186 -0.8055 -37.1306 1.4882 1.4796 6.7116 -0.2052 -6.3767 5.0641 -0.3480 6.7130 -0.1798 -2215.5268 -464.1156 -387.3955 -2.8632 -58.1171 -2.1901 0.4354 -4.3967 3.9677 -509.9544 -617.6712 -153.2210 -5.0960 -12.1193 0.7112 0 -613.1506842 3.289E-9 1.743E-5 7.4044948,2.5534196,-9.9579144,0.1254992,2.6903682,-0.598833 C01 [X(C10H12O3)] 0.0875721 -0.0601804 -1.2818645 @ -0.000046867 0.000012136 -0.000023293 0.000034130 0.000008647 0.000027298 0.000006915 0.000003182 0.000036804 0.000035349 -0.000009105 0.000066218 -0.000015420 -0.000015510 -0.000026212 -0.000015433 0.000032490 -0.000020539 -0.000036926 -0.000008256 -0.000070847 0.000020740 -0.000007711 -0.000002238 0.000006786 0.000001472 -0.000001292 0.000004938 -0.000007901 -0.000001726 0.000002481 -0.000004396 0.000000578 -0.000002715 -0.000005442 -0.000003930 -0.000000696 -0.000004523 -0.000000852 -0.000000433 0.000012439 0.000002971 -0.000001702 0.000001749 0.000003205 -0.000001678 0.000000882 -0.000004669 0.000004936 0.000001447 0.000006507 0.000004301 0.000001298 0.000005917 0.000003563 0.000002071 0.000007389 -0.000000120 -0.000003734 0.000005786 -0.000006518 -0.000000774 -0.000004158 0.000002607 -0.000005053 0.000002386 -0.000002461 -0.000004902 -0.000005819 0.000000168 -0.000006353 -0.000002556 0.000004054 0.000005847 0.000003072 168.10519999999997 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000070343 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19184.inp" -scrdir="/scratch/" chk=000070343-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 000070343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000032 0.012138 0.003983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.320384e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.5586286744 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641533 0.000000 2.694912 2.321586 0.000000 1.492727 2.411145 2.511216 0.000000 2.509286 2.907848 3.530916 1.547350 0.000000 2.510018 2.907359 3.532112 1.547062 2.558067 0.000000 2.374281 1.410901 1.242126 1.541266 2.525541 2.525839 0.000000 1.419497 4.876236 4.111045 2.499057 3.065855 3.067232 3.725128 0.000000 2.452146 5.678735 4.964593 3.376511 4.164939 3.328115 4.590503 1.415796 0.000000 2.451450 5.680075 4.961968 3.378798 3.330565 4.169624 4.590423 1.415746 2.455669 0.000000 3.740190 7.009465 6.335221 4.654401 5.184018 4.542472 5.952536 2.445764 1.413115 2.829179 0.000000 3.739690 7.010548 6.333123 4.656052 4.543585 5.188407 5.952454 2.445689 2.829123 1.413088 2.446273 0.000000 4.245057 7.591672 6.923826 5.180724 5.343598 5.345566 6.532108 2.828771 2.453336 2.453362 1.414722 1.414739 0.000000 3.457772 2.588100 3.916694 2.185102 1.102259 2.803697 2.780165 4.093452 5.070647 4.401031 6.093750 5.551229 6.301818 0.000000 2.804116 3.915417 4.461769 2.183817 1.103779 2.799170 3.486328 2.815248 3.799526 2.849845 4.583407 3.836328 4.600673 1.794162 0.000000 2.737070 3.274081 3.486068 2.195391 1.103592 3.519012 2.764027 3.353662 4.654054 3.310565 5.629503 4.586058 5.605481 1.792976 1.794197 0.000000 2.736938 3.276126 3.489715 2.195223 3.519116 1.103589 2.766327 3.353309 3.307408 4.655786 4.583874 5.631009 5.605405 3.815929 3.808374 4.364977 0.000000 3.457646 2.584539 3.914755 2.184103 2.804546 1.102229 2.777683 4.095109 4.398914 5.076616 5.550913 6.100009 6.305336 2.598902 3.154750 3.815318 1.793032 0.000000 2.806801 3.913803 4.463610 2.183667 2.797356 1.103726 3.486602 2.819262 2.848944 3.807408 3.836920 4.591058 4.605288 3.149759 2.584770 3.807888 1.794355 1.794247 0.000000 2.669887 5.472031 4.769922 3.418886 4.514265 3.049954 4.438492 2.171835 1.094704 3.440836 2.189128 3.923303 3.451108 5.299587 4.323435 5.113235 2.688319 4.103433 2.741321 0.000000 2.668593 5.474158 4.764951 3.422540 3.056161 4.520237 4.438086 2.171663 3.440767 1.094697 3.923361 2.189230 3.451210 4.109781 2.747092 2.694708 5.115782 5.307109 4.332382 4.333135 0.000000 4.621551 7.744589 7.098768 5.472035 6.109671 5.120988 6.729099 3.437156 2.174026 3.924898 1.095795 3.440675 2.180703 6.955391 5.509763 6.636776 5.006451 6.092497 4.377094 2.519226 5.018914 0.000000 4.620921 7.746451 7.095555 5.474634 5.123991 6.115419 6.729084 3.437119 3.924836 2.174064 3.440606 1.095789 2.180617 6.094989 4.379171 5.010032 6.639192 6.963591 5.518833 5.018847 2.519497 4.348349 0.000000 5.340062 8.663198 8.015864 6.254541 6.346667 6.348705 7.623601 3.924163 3.445549 3.445582 2.181420 2.181468 1.095394 7.274332 5.532099 6.598430 6.598405 7.278196 5.536630 4.358196 4.358342 2.514070 2.513985 0.000000 4.341766 0.995192 2.390728 3.282201 3.803941 3.803977 1.970380 5.664334 6.470482 6.470723 7.834869 7.835058 8.438539 3.474797 4.851841 3.996150 3.999242 3.471495 4.850883 6.204412 6.204565 8.558010 8.558443 9.521802 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:5,6,13,11,12,9,10,8,7,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9405881 0.4207447 0.4094941 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4919 LenP2D= 17057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.51D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.856690493083 -612.836024245379 0.020666247704 -613.033608262925 -0.197584017546 -612.847531604189 0.186076658737 -613.126127388077 -0.278595783888 -613.149302114116 -0.023174726040 -613.150561349310 -0.001259235194 -613.150697653459 -0.000136304149 -613.150708692046 -0.000011038587 -613.150691031893 0.000017660153 -613.150691056557 -0.000000024664 -613.150691318972 -0.000000262415 -613.150691345962 -0.000000026991 -613.150691367560 -0.000000021598 -613.150691369395 -0.000000001834 -613.150691369484 -0.000000000090 -613.150691369518 -0.000000000034 -613.150691369503 0.000000000016 -613.150691370 18 6.101701581618e+02 -2.997224096240e+03 9.913446180345e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.27D+02 9.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 8.29D+01 3.68D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.59D-01 8.66D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.62D-04 1.40D-03. 48 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.82D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 2.45D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 8.13D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.681 -0.009 107.417 -4.241 -0.082 79.210 252.595 -0.048 205.756 -14.644 -0.060 150.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT961S Fri Jun 9 06:55:04 2017 -18.81505 -18.77475 -18.77251 -10.04040 -9.99094 -9.96200 -9.91259 -9.91258 -9.90970 -9.90929 -9.90926 -9.89941 -9.89940 -1.02187 -0.95397 -0.93989 -0.77874 -0.73904 -0.68114 -0.66867 -0.63818 -0.60857 -0.56234 -0.55316 -0.51741 -0.46352 -0.44840 -0.44030 -0.42263 -0.41567 -0.41043 -0.39664 -0.38070 -0.37413 -0.36878 -0.36657 -0.34765 -0.34313 -0.33097 -0.32739 -0.32225 -0.30965 -0.28979 -0.28047 -0.23450 -0.23188 -0.22316 -0.21633 -0.05606 -0.04266 -0.04094 0.03055 0.05184 0.08590 0.09094 0.10746 0.11240 0.11647 0.12688 0.12850 0.13484 0.14115 0.14575 0.15693 0.16951 0.17093 0.18884 0.19411 0.20507 0.21879 0.22790 0.22917 0.24013 0.25265 0.26831 0.27057 0.29235 0.29598 0.31535 0.32106 0.33952 0.34401 0.34878 0.35086 0.36159 0.37325 0.37420 0.37825 0.38806 0.39809 0.40675 0.40729 0.42429 0.43315 0.46420 0.47613 0.47670 0.48559 0.50303 0.50322 0.55307 0.57879 0.60477 0.61067 0.61253 0.63073 0.64814 0.65257 0.67547 0.68231 0.70656 0.71262 0.76642 0.80110 0.83912 0.87906 0.89622 0.90889 0.93629 0.94113 0.94574 0.96660 0.98484 1.04662 1.04920 1.06817 1.09039 1.11505 1.14056 1.15678 1.16844 1.19591 1.21284 1.25293 1.27776 1.32557 1.33386 1.48328 1.59477 1.67720 1.79211 22.28400 22.39494 22.52817 22.55434 22.56793 22.60925 22.61949 22.64157 22.66102 22.76713 41.44901 41.52101 41.58443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.305544 -0.434734 -0.183209 0.234259 -0.699266 -0.699377 0.127212 0.307546 -0.334454 -0.334759 -0.212429 -0.212297 -0.243632 0.248728 0.238002 0.229833 0.229765 0.248924 0.237946 0.243538 0.243671 0.228223 0.228227 0.230045 0.383779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.305544 -0.050955 -0.183209 0.234259 0.017297 0.017259 0.127212 0.307546 -0.090915 -0.091088 0.015793 0.015931 -0.013587 0.00000 -6.32177390e-02 1.00130421e-02 1.28465196e+00 1.54681290e+02 -8.62301286e-03 1.07416958e+02 -4.24103594e+00 -8.19944044e-02 7.92095750e+01 -12.8933 0.0008 0.0008 0.0011 11.6956 16.8916 24.4143 40.8792 75.4875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8046 40.8619 75.4188 84.3358 187.5922 215.9602 255.5435 256.8389 275.3132 307.4609 318.7612 333.0701 414.3965 423.9901 436.5508 521.0595 537.2633 577.9928 604.4741 611.4781 680.0142 699.5970 722.2985 763.4113 779.0726 840.1384 869.3802 909.5412 925.5051 936.7136 969.1446 988.7193 989.3660 1003.0008 1014.1129 1019.9272 1071.4688 1154.0624 1166.4290 1169.2114 1172.0760 1192.1105 1206.0635 1292.9941 1299.4586 1371.4476 1373.8626 1391.1869 1434.5544 1458.5900 1464.9796 1468.7273 1476.6359 1487.7649 1589.6313 1598.6994 1685.5858 2997.1227 2998.9201 3097.5575 3100.7473 3108.4952 3113.9216 3127.6984 3136.7138 3153.6066 3162.5203 3171.7616 3521.5435 4.4705 6.8651 4.5974 5.0434 5.9452 1.4149 1.6377 4.1850 1.0179 3.5776 3.6504 3.0008 2.9902 4.6744 4.6514 3.7274 4.3240 1.1810 4.3474 6.4910 4.4780 1.8267 5.3892 3.1299 2.1282 1.2377 3.5538 1.5286 1.5183 2.2362 1.3663 3.2727 1.6101 1.2958 3.1841 2.0608 1.5206 2.3590 1.3421 1.0786 3.6208 2.3552 1.8576 2.6065 1.3629 1.1981 8.1678 1.2050 2.1930 1.0503 1.0507 2.0749 1.1052 1.0602 6.5000 6.1419 9.6829 1.0345 1.0351 1.1012 1.1004 1.1004 1.0996 1.0848 1.0891 1.0930 1.0959 1.1007 1.0642 0.0014 0.0068 0.0154 0.0211 0.1233 0.0389 0.0630 0.1627 0.0455 0.1993 0.2185 0.1961 0.3025 0.4951 0.5223 0.5963 0.7354 0.2325 0.9359 1.4300 1.2200 0.5267 1.6566 1.0747 0.7611 0.5147 1.5826 0.7451 0.7662 1.1561 0.7561 1.8850 0.9286 0.7681 1.9293 1.2631 1.0285 1.8511 1.0758 0.8688 2.9306 1.9720 1.5920 2.5674 1.3559 1.3277 9.0832 1.3741 2.6591 1.3166 1.3286 2.6371 1.4198 1.3826 9.6773 9.2488 16.2091 5.4749 5.4847 6.2253 6.2335 6.2647 6.2820 6.2523 6.3133 6.4046 6.4580 6.5242 7.7756 0.0052 0.1140 1.7882 1.5740 0.4561 0.0037 0.0100 0.2503 0.7667 0.2722 5.8145 2.8539 0.2142 5.1973 1.9913 11.5823 27.9618 130.0795 15.4375 0.0739 7.9655 44.4503 25.0688 7.1144 64.7924 0.0045 16.8609 4.1302 0.3580 39.0907 0.0418 0.8269 0.3813 0.1458 360.8569 38.1141 14.4011 153.0938 4.2959 0.8802 15.8039 71.2512 9.2791 15.1278 0.3156 27.9151 0.4397 11.6248 3.6418 1.3414 2.7019 72.0802 18.8382 24.6069 7.2032 35.4943 228.2846 13.5764 5.9501 10.6062 26.2543 2.7858 28.7706 1.0049 9.4461 31.0174 22.3499 5.2860 26.6503 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.09 -0.13 -0.06 -0.09 -0.13 0.06 0.00 0.07 0.00 0.00 -0.05 0.00 0.03 -0.01 -0.18 -0.03 -0.01 0.18 0.03 0.06 -0.18 -0.03 0.06 0.18 0.00 0.09 0.00 0.10 -0.13 -0.08 0.10 -0.21 -0.05 0.13 -0.10 -0.11 -0.13 -0.09 0.11 -0.10 -0.12 0.08 -0.10 -0.21 0.05 0.05 -0.05 -0.31 -0.05 -0.05 0.31 0.05 0.08 -0.32 -0.05 0.09 0.32 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.45 0.00 0.00 -0.34 0.00 0.00 -0.05 0.00 0.06 -0.15 -0.13 -0.06 -0.15 0.13 0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.03 0.00 -0.02 0.03 0.00 0.02 0.05 0.00 -0.02 0.05 0.00 0.00 0.06 0.00 0.06 -0.19 -0.13 0.06 -0.25 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