Gaussian 09 GINC-KIMIK2032 CBGUSER 000262752 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.2202999999999 0 1 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15293.inp" -scrdir="/scratch/" chk=000262752.chk nprocshared=4 mem=7GB #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 000262752 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 0 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 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 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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 18 10 31 6 15 15 7 15 23 6 8 9 19 20 10 11 12 21 13 22 14 16 24 17 25 17 26 18 27 18 28 29 30 1.7551 1.3519 1.4661 1.385 1.2125 1.4235 1.4007 1.034 1.5013 1.4031 1.4019 1.1073 1.1069 1.4103 1.4101 1.3967 1.0944 1.3981 1.0888 1.3967 1.3924 1.0961 1.3992 1.089 1.3985 1.0886 1.3953 1.0923 1.4018 1.0915 1.0887 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 10 6 7 7 15 6 6 8 2 2 2 5 5 19 4 4 10 5 5 12 5 5 13 1 1 7 7 7 16 8 8 17 9 9 17 10 10 18 2 2 3 11 11 18 12 12 13 14 14 16 1 2 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 15 15 23 23 8 9 9 5 19 20 19 20 20 10 11 11 12 21 21 13 22 22 7 14 14 16 24 24 17 25 25 17 26 26 18 27 27 3 4 4 18 28 28 13 29 29 16 30 30 99.3198 116.3742 124.4482 118.3434 117.1841 119.8191 120.2696 119.9112 109.6354 109.0858 100.4934 112.7992 113.8095 110.2587 118.7465 121.9913 119.2621 119.9571 119.707 120.3321 119.9079 120.2522 119.8394 120.4928 118.968 120.4754 119.6486 120.2838 120.0676 120.1008 119.8545 120.0447 120.129 119.8671 120.0037 120.0148 120.0095 119.9758 123.9004 106.6568 129.4379 120.9024 119.3872 119.7103 119.9913 119.9972 120.0114 119.6918 120.2141 120.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 31 31 15 15 15 6 6 15 15 23 23 7 7 23 23 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 11 11 4 4 10 10 5 5 21 21 5 5 22 22 1 1 7 7 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 6 6 6 15 15 7 7 7 7 15 15 15 15 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 14 5 19 20 3 4 10 11 10 11 2 3 2 3 2 19 20 2 19 20 12 21 12 21 13 22 13 22 1 14 1 14 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 13 29 13 29 12 29 12 29 16 30 16 30 14 30 14 30 96.6099 -86.2801 84.8019 -39.1713 -155.066 5.7179 -175.0197 -176.6769 3.2748 5.1659 -174.8824 -177.2409 1.9664 0.9358 -179.8569 -83.836 37.9377 164.5233 96.2585 -141.9678 -15.3822 -179.429 1.2765 0.4768 -178.8177 179.3173 -0.9532 -0.5881 179.1414 -2.1315 -179.1978 177.9155 0.8492 179.567 -0.4978 -0.4815 179.4537 -0.0506 -179.9788 179.2394 -0.6888 0.2741 -179.8678 -179.4566 0.4016 -177.7937 2.1518 -0.6831 179.2624 -0.0479 -179.9448 -179.9832 0.1198 -0.2645 179.8624 179.6637 -0.2095 0.1525 -179.9744 -179.7055 0.1677 0.1458 -179.932 -179.7996 0.1226 0.2203 -179.7021 -179.8831 0.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8258 LenP2D= 26502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00804 0.00928 0.01336 0.01555 0.01570 0.01624 0.01787 0.01875 0.01996 0.02025 0.02077 0.02092 0.02094 0.02098 0.02104 0.02108 0.02112 0.02113 0.02116 0.02120 0.02130 0.02137 0.02143 0.02215 0.06713 0.06968 0.07367 0.11911 0.14030 0.14679 0.15856 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16013 0.16140 0.20302 0.21675 0.22003 0.22010 0.22154 0.22820 0.23352 0.23483 0.24252 0.24760 0.25091 0.25524 0.26404 0.27055 0.29865 0.32670 0.32919 0.33125 0.33910 0.34352 0.34576 0.34658 0.34935 0.34962 0.34967 0.35022 0.35130 0.36238 0.38172 0.41343 0.41631 0.41727 0.42104 0.42365 0.43630 0.44856 0.45209 0.45315 0.45798 0.45855 0.46098 0.46433 0.49335 0.50940 0.53973 0.89023 RFO step: Lambda=-5.91816489D-08. 1 2 3 0.00160225 0.00000158 0.00000000 0.00000071 0.00000003 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 R26 R27 R28 R29 R30 R31 R32 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 A46 A47 A48 A49 A50 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 D64 D65 D66 D67 D68 D69 3.51522 2.62793 2.84189 2.65830 2.37789 2.67118 2.61587 1.94398 2.85979 2.68241 2.67944 2.08539 2.08100 2.69963 2.68754 2.66896 2.07099 2.66985 2.07325 2.66268 2.66359 2.06347 2.67398 2.07060 2.67299 2.07066 2.67050 2.06813 2.67119 2.07045 2.07102 2.06850 1.69116 2.01608 2.23234 2.01836 2.03225 2.10115 2.10186 2.08017 1.94736 1.87932 1.79460 1.95077 1.95450 1.93012 2.06299 2.14579 2.07439 2.09962 2.07906 2.10444 2.10419 2.08595 2.09304 2.09935 2.07865 2.10399 2.09300 2.07362 2.11656 2.09759 2.09156 2.09403 2.09350 2.09451 2.09517 2.10047 2.07575 2.10696 2.17407 1.87876 2.23033 2.11376 2.07604 2.09337 2.09129 2.09635 2.09554 2.08049 2.09548 2.10721 1.52758 -1.66607 1.58599 -0.56075 -2.59949 0.06186 -3.08647 -3.08597 0.06084 0.08019 -3.05618 -3.11209 0.02249 0.00477 3.13934 -1.53982 0.56562 2.74240 1.60242 -2.57533 -0.39854 3.13858 0.00990 -0.00365 -3.13233 -3.13923 0.00006 0.00300 -3.14090 -0.02291 -3.11170 3.11367 0.02489 3.12452 -0.01730 -0.01182 3.12954 0.00294 3.14123 3.13144 -0.01345 -0.00163 -3.13967 -3.14091 0.00424 -3.11122 0.03329 -0.02182 3.12269 -0.00437 -3.14023 3.13746 0.00160 -0.00153 3.13784 -3.13982 -0.00045 0.00087 -3.13850 3.13891 -0.00046 0.00537 -3.13725 -3.13920 0.00138 0.00775 -3.13281 -3.13963 0.00299 -0.00002 -0.00002 -0.00008 0.00005 0.00004 0.00000 -0.00005 0.00001 -0.00001 -0.00003 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-0.00001 -0.00001 0.00000 -0.00020 0.00012 0.00000 -0.00013 0.00022 -0.00018 -0.00004 0.00028 0.00010 -0.00005 -0.00009 -0.00016 -0.00007 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00007 0.00016 -0.00007 0.00002 -0.00008 0.00006 0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00010 0.00004 -0.00020 0.00006 0.00014 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 0.00114 0.00135 -0.00184 -0.00198 -0.00192 0.00109 0.00097 -0.00064 -0.00065 -0.00019 -0.00020 0.00090 0.00076 0.00045 0.00031 -0.00179 -0.00152 -0.00180 -0.00157 -0.00130 -0.00158 0.00029 0.00034 0.00008 0.00012 -0.00025 -0.00025 -0.00003 -0.00004 0.00020 -0.00002 0.00021 -0.00001 -0.00010 0.00009 -0.00011 0.00008 -0.00006 -0.00005 -0.00010 -0.00009 -0.00004 0.00005 -0.00003 0.00005 -0.00013 -0.00020 0.00008 0.00001 0.00016 0.00017 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00006 0.00008 -0.00002 0.00000 -0.00003 -0.00003 0.00004 0.00005 -0.00009 -0.00009 -0.00010 -0.00010 3.51507 2.62799 2.84163 2.65851 2.37799 2.67115 2.61574 1.94401 2.85979 2.68233 2.67950 2.08541 2.08100 2.69965 2.68750 2.66895 2.07098 2.66979 2.07325 2.66264 2.66356 2.06350 2.67392 2.07059 2.67300 2.07065 2.67045 2.06816 2.67117 2.07044 2.07101 2.06848 1.69116 2.01588 2.23246 2.01836 2.03212 2.10137 2.10168 2.08014 1.94764 1.87942 1.79455 1.95068 1.95434 1.93006 2.06298 2.14578 2.07442 2.09962 2.07906 2.10443 2.10423 2.08592 2.09303 2.09928 2.07881 2.10392 2.09302 2.07355 2.11661 2.09762 2.09152 2.09404 2.09347 2.09451 2.09520 2.10053 2.07565 2.10700 2.17386 1.87882 2.23048 2.11372 2.07604 2.09341 2.09129 2.09634 2.09556 2.08050 2.09542 2.10726 1.52872 -1.66472 1.58415 -0.56272 -2.60141 0.06295 -3.08550 -3.08661 0.06019 0.08000 -3.05638 -3.11119 0.02325 0.00521 3.13965 -1.54161 0.56410 2.74061 1.60085 -2.57663 -0.40012 3.13888 0.01023 -0.00357 -3.13221 -3.13948 -0.00020 0.00297 -3.14094 -0.02272 -3.11171 3.11388 0.02489 3.12442 -0.01722 -0.01193 3.12962 0.00288 3.14119 3.13134 -0.01354 -0.00167 -3.13963 -3.14094 0.00429 -3.11135 0.03309 -0.02174 3.12270 -0.00421 -3.14006 3.13743 0.00157 -0.00154 3.13780 -3.13984 -0.00050 0.00093 -3.13841 3.13889 -0.00045 0.00534 -3.13727 -3.13915 0.00142 0.00766 -3.13290 -3.13973 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.005939 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.345738e-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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 18 10 31 6 15 15 7 15 23 6 8 9 19 20 10 11 12 21 13 22 14 16 24 17 25 17 26 18 27 18 28 29 30 1.8602 1.3906 1.5039 1.4067 1.2583 1.4135 1.3843 1.0287 1.5133 1.4195 1.4179 1.1035 1.1012 1.4286 1.4222 1.4124 1.0959 1.4128 1.0971 1.409 1.4095 1.0919 1.415 1.0957 1.4145 1.0957 1.4132 1.0944 1.4135 1.0956 1.0959 1.0946 -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 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 A46 A47 A48 A49 A50 10 6 7 7 15 6 6 8 2 2 2 5 5 19 4 4 10 5 5 12 5 5 13 1 1 7 7 7 16 8 8 17 9 9 17 10 10 18 2 2 3 11 11 18 12 12 13 14 14 16 1 2 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 15 15 23 23 8 9 9 5 19 20 19 20 20 10 11 11 12 21 21 13 22 22 7 14 14 16 24 24 17 25 25 17 26 26 18 27 27 3 4 4 18 28 28 13 29 29 16 30 30 96.8966 115.513 127.9036 115.6432 116.4394 120.3871 120.4277 119.1852 111.5753 107.6769 102.8232 111.7706 111.9846 110.5878 118.2006 122.9449 118.8538 120.2992 119.1213 120.5752 120.5612 119.5163 119.9224 120.284 119.0981 120.5499 119.9203 118.8099 121.2699 120.1831 119.8378 119.9789 119.9486 120.0065 120.0445 120.3482 118.9317 120.72 124.5649 107.6451 127.7887 121.1095 118.9485 119.9411 119.8223 120.1119 120.0656 119.2035 120.062 120.7345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D64 D65 D66 D67 D68 31 31 15 15 15 6 6 15 15 23 23 7 7 23 23 8 8 8 9 9 9 6 6 9 9 6 6 8 8 4 4 11 11 4 4 10 10 5 5 21 21 5 5 22 22 1 1 7 7 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 6 6 6 15 15 7 7 7 7 15 15 15 15 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 7 14 5 19 20 3 4 10 11 10 11 2 3 2 3 2 19 20 2 19 20 12 21 12 21 13 22 13 22 1 14 1 14 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 13 29 13 29 12 29 12 29 16 30 16 30 14 30 14 87.5237 -95.4585 90.8705 -32.1284 -148.9396 3.5443 -176.8416 -176.8131 3.486 4.5945 -175.1063 -178.3095 1.2884 0.2733 179.8711 -88.2252 32.4075 157.1281 91.8118 -147.5556 -22.8349 179.8276 0.567 -0.2089 -179.4695 -179.8648 0.0032 0.1718 -179.9603 -1.3129 -178.287 178.4004 1.4263 179.0219 -0.9915 -0.6771 179.3096 0.1684 179.9794 179.4182 -0.7708 -0.0934 -179.8899 -179.9608 0.2427 -178.2598 1.9073 -1.2502 178.917 -0.2503 -179.9218 179.7634 0.0919 -0.0877 179.7849 -179.8985 -0.0259 0.0501 -179.8226 179.8465 -0.0261 0.3075 -179.751 -179.8627 0.0788 0.4442 -179.4968 -179.8875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 246.2202999999999 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805824 0.000000 5.328517 2.293803 0.000000 2.997611 2.234360 2.364296 0.000000 6.811795 2.425408 3.303400 4.258775 0.000000 6.265704 1.466097 2.732275 3.602889 1.501302 0.000000 2.753382 3.609114 2.985872 1.423548 5.466378 4.891861 0.000000 7.164029 3.205106 3.099932 4.503229 1.403096 2.513470 5.448137 0.000000 7.363217 3.321218 4.631953 5.182292 1.401893 2.518135 6.455492 2.428104 0.000000 1.755054 4.650380 4.379108 2.438552 6.582546 6.040111 1.410305 6.642537 7.414592 0.000000 4.057031 4.305190 2.859653 2.478253 5.861324 5.337647 1.410082 5.557632 7.022526 2.433395 0.000000 8.007037 4.447714 4.339677 5.581077 2.424142 3.797207 6.426791 1.396665 2.799610 7.524135 6.512131 0.000000 8.187685 4.533369 5.537492 6.142800 2.423702 3.800991 7.300409 2.798669 1.398056 8.214404 7.798777 2.422700 0.000000 2.721283 5.958269 5.345514 3.724207 7.810474 7.301399 2.436744 7.720010 8.696495 1.396695 2.808103 8.537474 9.429909 0.000000 4.381063 1.384985 1.212485 1.400727 3.147647 2.423152 2.498877 3.359467 4.282005 3.753797 2.963976 4.591298 5.303734 4.932127 0.000000 4.542635 5.686038 4.189994 3.739552 7.207610 6.727387 2.422769 6.804757 8.357690 2.788354 1.392447 7.655632 9.062720 2.418590 4.354859 0.000000 8.486170 4.993863 5.419567 6.316820 2.799017 4.300277 7.289734 2.422480 2.423428 8.266049 7.576231 1.399155 1.398461 9.359099 5.433192 8.749343 0.000000 4.024469 6.395516 5.272840 4.233004 8.085266 7.599837 2.809987 7.793611 9.117577 2.418156 2.430781 8.598619 9.813961 1.395344 5.177035 1.401754 9.579138 0.000000 6.761175 2.106445 2.432269 3.902717 2.183638 1.107268 5.022363 2.733242 3.377678 6.293333 5.203199 4.092646 4.547812 7.453611 2.567421 6.557550 4.833256 7.570644 0.000000 6.589153 1.991434 3.704112 4.206425 2.195656 1.106913 5.571146 3.447356 2.678637 6.602701 6.160640 4.608014 4.066988 7.919183 3.222635 7.549713 4.855069 8.335586 1.816613 0.000000 7.015811 3.231401 2.363311 4.194147 2.165231 2.715000 4.956285 1.094375 3.418058 6.250085 4.829154 2.166131 3.892962 7.223713 2.980045 6.034168 3.416436 7.134594 2.560535 3.780798 0.000000 7.383634 3.443849 5.169243 5.421427 2.165351 2.730574 6.783208 3.416748 1.088787 7.649068 7.497498 3.888357 2.157501 8.991816 4.636602 8.855636 3.408572 9.533045 3.688872 2.443139 4.319064 0.000000 2.500890 2.306395 3.230008 1.034044 4.439412 3.769284 2.119771 4.932143 5.127177 2.614947 3.392678 5.960850 6.124914 4.006554 2.086793 4.540278 6.492801 4.792962 4.287106 4.143905 4.825763 5.185253 0.000000 4.931790 4.033023 2.127893 2.729499 5.320752 4.812767 2.179094 4.900360 6.589585 3.431106 1.096059 5.902578 7.363842 3.904133 2.654581 2.160920 7.068561 3.422258 4.506046 5.715687 4.046270 7.140775 3.752104 0.000000 8.493842 5.235413 4.694435 6.084871 3.410652 4.668591 6.735003 2.156580 3.888597 7.838238 6.627621 1.088992 3.409823 8.718027 5.134849 7.644141 2.160848 8.633985 4.802877 5.562332 2.491461 4.977330 6.582677 5.976260 0.000000 8.795306 5.364650 6.563701 6.981646 3.409929 4.674015 8.166760 3.887303 2.157672 8.987128 8.756743 3.409327 1.088637 10.224136 6.237602 10.014003 2.159494 10.693720 5.482845 4.753001 4.981582 2.481944 6.845682 8.378506 4.309110 0.000000 2.854938 6.809652 6.385570 4.598136 8.698163 8.199905 3.426047 8.663733 9.495405 2.161032 3.900433 9.436768 10.206224 1.092339 5.885499 3.410012 10.181095 2.159459 8.420338 8.752999 8.227676 9.733044 4.699769 4.996459 9.632932 10.940155 0.000000 5.634006 6.386167 4.602060 4.623781 7.719181 7.277471 3.410376 7.170390 8.940644 3.879800 2.149819 7.977435 9.598181 3.406358 5.012836 1.091452 9.166188 2.161646 6.971655 8.155961 6.295163 9.512288 5.500511 2.477183 7.842274 10.591160 4.309747 0.000000 9.286708 6.049018 6.386755 7.253807 3.887726 5.388975 8.151159 3.408514 3.409617 9.072612 8.403239 2.160109 2.159637 10.109460 6.433536 9.506659 1.088711 10.309592 5.900946 5.924189 4.315243 4.306536 7.425608 7.914129 2.488697 2.487386 10.900282 9.888237 0.000000 4.879094 7.478155 6.270882 5.320600 9.128910 8.664233 3.897590 8.774145 10.169536 3.405286 3.413082 9.528923 10.826666 2.158086 6.243688 2.162581 10.533544 1.087625 8.598667 9.411793 8.081435 10.606227 5.863079 4.314810 9.490620 11.707531 2.488451 2.488064 11.223435 0.000000 1.351861 5.167005 5.700213 3.493175 6.810411 6.556443 3.296007 7.060525 7.221515 2.382478 4.524205 7.692066 7.842153 3.175852 4.781884 4.969924 8.064569 4.427964 7.165065 6.950035 7.023920 7.317778 3.022971 5.370972 8.128752 8.380464 3.213805 6.030964 8.749923 5.223142 0.000000 0.7583934 0.1716107 0.1598900 -9.96393 -9.95711 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74098 1.22745 0.97641 1.00882 1.06369 0.89388 1.81017 1.79211 1.79683 0.20930 0.21132 0.21132 0.84920 0.63022 0.67964 0.93281 0.39100 0.55429 1.13233 0.85934 0.94685 0.88238 1.01075 1.24697 1.18490 0.19687 0.44117 0.37322 1.13241 0.85926 0.96765 0.84003 1.26225 1.07388 1.09054 0.41607 0.32049 0.29153 1.15910 0.83117 0.81895 0.74911 0.97914 1.09008 1.05858 0.16760 0.33886 0.28095 1.17435 0.81400 0.75942 0.34199 0.85212 0.83906 0.91859 0.03600 0.01803 -0.23852 1.17437 0.81407 0.74328 0.70987 0.72752 0.91250 0.96811 0.06173 0.16421 0.22417 1.17438 0.81396 0.76721 0.28587 0.82385 0.88361 0.86856 -0.04363 -0.06621 -0.05400 1.17437 0.81399 0.75455 0.55227 0.86171 0.84340 0.92060 0.18866 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0.51880 0.24535 0.50607 0.37263 0.6987 -1.4818 0.3845 1.6827 -101.4943 -108.0324 -108.4993 -0.7404 -7.9314 -0.0934 4.5143 -2.0238 -2.4906 -0.7404 -7.9314 -0.0934 43.8238 8.3567 76.1515 16.0917 -28.2931 50.8816 46.2194 18.6460 12.4315 -11.1304 -7045.7355 -853.9753 -1101.9977 -305.8061 -328.6619 -115.8180 -121.7862 -164.0848 -145.9980 -1326.1135 -1346.9740 -327.6217 -62.7844 -50.0138 -106.6637 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 0 0 0 0 0 246.2202999999999 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765770 0.000000 5.414148 2.360240 0.000000 3.056142 2.252892 2.373647 0.000000 6.884891 2.495110 3.463389 4.391181 0.000000 6.265140 1.503865 2.787865 3.643945 1.513337 0.000000 2.860295 3.634178 3.026188 1.413528 5.625866 4.945629 0.000000 7.369783 3.331933 3.350576 4.726260 1.419471 2.545254 5.725999 0.000000 7.377781 3.363301 4.791962 5.303256 1.417898 2.544418 6.598094 2.447084 0.000000 1.860173 4.649077 4.432128 2.438736 6.722157 6.077969 1.428583 6.910770 7.526057 0.000000 4.177631 4.395914 2.949220 2.491423 6.095828 5.455535 1.422183 5.918445 7.245716 2.454458 0.000000 8.248087 4.576693 4.617734 5.837589 2.456121 3.843261 6.755183 1.412350 2.823504 7.847099 6.933503 0.000000 8.256955 4.601737 5.751962 6.315886 2.458381 3.844919 7.510684 2.828536 1.412824 8.395918 8.098059 2.448216 0.000000 2.827518 5.983410 5.426932 3.736013 7.990574 7.368498 2.464245 8.042319 8.847884 1.409030 2.831438 8.928378 9.662187 0.000000 4.400478 1.406713 1.258328 1.384259 3.279545 2.462279 2.513634 3.581612 4.396907 3.763238 3.039834 4.832605 5.466510 4.969597 0.000000 4.674407 5.786743 4.304810 3.764629 7.469069 6.864481 2.451339 7.205451 8.606299 2.814832 1.409509 8.133024 9.398548 2.438113 4.445701 0.000000 8.661026 5.100664 5.681747 6.549265 2.839915 4.353251 7.581909 2.450819 2.447888 8.543410 7.961602 1.415007 1.414486 9.700750 5.649341 9.186626 0.000000 4.154326 6.471197 5.385014 4.261765 8.325302 7.716592 2.849317 8.179288 9.337017 2.448373 2.458379 9.063259 10.122260 1.413170 5.254357 1.413533 9.998435 0.000000 6.737252 2.118319 2.389836 3.870940 2.178714 1.103542 5.008369 2.720993 3.410761 6.277278 5.249599 4.106098 4.594344 7.467057 2.536474 6.630296 4.872333 7.628305 0.000000 6.606167 2.051682 3.738900 4.273251 2.179589 1.101216 5.634064 3.440182 2.687997 6.654111 6.268185 4.614163 4.086025 7.989275 3.262243 7.671538 4.873608 8.443856 1.812496 0.000000 7.282624 3.377973 2.644692 4.439739 2.174872 2.740534 5.271977 1.095921 3.436727 6.563021 5.231716 2.184133 3.924389 7.594253 3.229628 6.478619 3.447245 7.566295 2.521334 3.767372 0.000000 7.309516 3.444055 5.281230 5.486246 2.178736 2.747254 6.855939 3.440824 1.097115 7.681464 7.648804 3.920617 2.178560 9.055758 4.696916 9.023687 3.441789 9.665112 3.728179 2.461348 4.341031 0.000000 2.475449 2.307148 3.240188 1.028712 4.550828 3.808881 2.077232 5.120365 5.224118 2.556888 3.379091 6.175465 6.263710 3.960870 2.059733 4.527258 6.684772 4.771798 4.268105 4.231457 5.033045 5.231143 0.000000 5.030738 4.140474 2.219882 2.726848 5.569571 4.946064 2.170641 5.270196 6.831976 3.439932 1.091943 6.328152 7.679707 3.923322 2.736961 2.185603 7.461983 3.452642 4.567885 5.827850 4.460233 7.316981 3.737231 0.000000 8.809865 5.382845 4.997268 6.378209 3.447264 4.719768 7.123305 2.176066 3.919216 8.233615 7.116633 1.095714 3.441444 9.196327 5.404079 8.207548 2.179974 9.191579 4.813458 5.570761 2.515022 5.016329 6.829481 6.462157 0.000000 8.824490 5.420047 6.771581 7.141453 3.449617 4.721387 8.359332 3.924277 2.178332 9.144473 9.040468 3.442000 1.095746 10.430619 6.386923 10.332584 2.180237 10.980225 5.541150 4.781613 5.020127 2.508078 6.970424 8.681986 4.347993 0.000000 2.920699 6.805151 6.457423 4.599560 8.848387 8.240142 3.447820 8.961896 9.609224 2.162194 3.925721 9.804452 10.401241 1.094409 5.904589 3.437314 10.493605 2.185155 8.414452 8.797452 8.578689 9.753968 4.637900 5.017540 10.094717 11.104846 0.000000 5.770018 6.505940 4.724742 4.650146 8.005687 7.435129 3.438079 7.596674 9.220509 3.910445 2.163816 8.489884 9.971217 3.433242 5.116243 1.095636 9.642338 2.178177 7.066384 8.289912 6.762046 9.712135 5.493769 2.506747 8.446637 10.950267 4.348495 0.000000 9.487260 6.162284 6.665435 7.505372 3.935850 5.449186 8.472580 3.443728 3.441396 9.383735 8.822431 2.181586 2.180621 10.493758 6.663426 9.988177 1.095936 10.776631 5.948055 5.949566 4.353806 4.347501 7.633312 8.337867 2.512334 2.512151 11.257856 10.413875 0.000000 5.005390 7.563546 6.398820 5.356198 9.387113 8.794659 3.943905 9.184696 10.406271 3.439045 3.450914 10.026876 11.158476 2.178292 6.333003 2.185797 10.984675 1.094601 8.673417 9.529264 8.538956 10.750688 5.845731 4.360422 10.090984 12.016712 2.520576 2.519798 11.728636 0.000000 1.390641 4.933649 5.610724 3.394025 6.673310 6.358955 3.290872 7.045099 7.037698 2.452625 4.547082 7.717850 7.712887 3.331997 4.622704 5.057477 8.033426 4.576835 6.939654 6.792631 7.065717 7.064865 2.851431 5.345191 8.232295 8.224153 3.405969 6.120792 8.751917 5.399931 0.000000 0.7465088 0.1629635 0.1506673 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8183 LenP2D= 26133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.17D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1143.19470645965 -1143.16704491291 0.027661546744 -1143.39507754283 -0.228032629924 -1143.41231690316 -0.017239360330 -1143.50170429137 -0.089387388211 -1143.50444527559 -0.002740984222 -1143.50495641662 -0.000511141029 -1143.50503599172 -0.000079575098 -1143.50503956982 -0.000003578098 -1143.50495190498 0.000087664835 -1143.50495221390 -0.000000308915 -1143.50495225820 -0.000000044299 -1143.50495247367 -0.000000215473 -1143.50495248626 -0.000000012586 -1143.50495248750 -0.000000001247 -1143.50495248768 -0.000000000176 -1143.50495248766 0.000000000018 -1143.50495249 17 1.139650315816e+03 -5.307477115233e+03 1.712529638690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74877585e-01 -5.82970822e-01 1.51286732e-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 27 28 29 30 31 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001144301 -0.012451900 -0.045427642 -0.007734247 -0.009490225 -0.013953270 0.003122802 0.040336601 0.050380818 -0.000298327 0.007061265 0.008209668 -0.000800811 0.009453464 -0.007500445 0.004823147 0.006942890 -0.009885397 0.016452455 0.002686021 -0.006771392 -0.006045278 0.007196576 0.007507587 0.001598181 -0.001181668 -0.005153227 -0.004400421 0.009740112 0.017516524 0.009850518 0.010521011 0.005123853 -0.001526915 -0.000047501 0.009640788 0.006709015 -0.007167465 -0.004827487 -0.008205350 -0.002530950 0.001219742 -0.017536693 -0.042567233 -0.047709909 -0.004850864 0.003776874 0.007364087 0.006255330 -0.005934923 0.006541886 -0.009277138 0.001463226 0.007896699 0.000722847 -0.001834155 0.000129355 0.005547847 0.001885224 0.005382439 0.000538059 0.000835747 -0.000582260 0.000239013 0.000694935 -0.005335981 -0.001874039 0.003032577 0.006275376 -0.001877346 -0.003207068 -0.002381830 -0.000287512 0.000293848 0.004552805 0.003484943 -0.003059620 -0.001759817 -0.000001030 -0.001242970 -0.002057212 -0.000146532 0.001920761 0.002028235 0.003065478 -0.002720742 0.002846001 -0.004563211 -0.000509591 0.002180374 0.005871779 -0.013895118 0.008549631 0.050380818 0.012248193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.51909530077 -1143.51911216865 -0.000016867883 -1143.51911213962 0.000000029033 -1143.51911224050 -0.000000100878 -1143.51911226827 -0.000000027771 -1143.51911227261 -0.000000004342 -1143.51911227272 -0.000000000116 -1143.51911227275 -0.000000000028 -1143.51911227 8 1.138729939257e+03 -5.258042350906e+03 1.688340382494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102201 -18.803302 -18.756228 -14.047648 -10.054422 -9.969907 -9.959132 -9.948878 -9.919546 -9.919496 -9.915194 -9.912053 -9.911956 -9.911657 -9.911374 -9.909903 -9.908954 -9.907401 -7.704242 -5.727322 -5.722614 -5.712962 -1.012024 -0.931332 -0.879188 -0.787443 -0.780931 -0.724274 -0.710763 -0.686042 -0.678322 -0.655616 -0.633620 -0.588518 -0.556254 -0.550885 -0.536649 -0.520941 -0.497786 -0.476913 -0.463089 -0.443576 -0.426229 -0.419414 -0.412134 -0.406848 -0.401176 -0.393919 -0.386997 -0.378337 -0.377163 -0.366159 -0.354979 -0.335977 -0.330107 -0.326920 -0.315015 -0.312722 -0.303879 -0.298462 -0.283198 -0.255007 -0.237733 -0.235671 -0.230363 -0.229626 -0.227553 -0.203049 -0.056526 -0.052064 -0.049095 -0.041893 -0.001492 0.001420 0.006923 0.054279 0.088532 0.093800 0.098273 0.100166 0.102500 0.118437 0.127257 0.132251 0.135033 0.135764 0.140748 0.152831 0.156278 0.166900 0.175838 0.183110 0.191721 0.205175 0.217633 0.220706 0.227179 0.247390 0.252144 0.254291 0.265165 0.270521 0.278415 0.281931 0.287824 0.294571 0.305358 0.311923 0.326722 0.329473 0.336660 0.338626 0.344415 0.350854 0.355172 0.356705 0.365270 0.367006 0.373123 0.380594 0.384284 0.388072 0.391763 0.397883 0.400367 0.412481 0.414219 0.424768 0.427208 0.436359 0.437907 0.453936 0.458873 0.466350 0.485832 0.491959 0.496051 0.508394 0.518966 0.549443 0.553522 0.579590 0.592481 0.597598 0.605795 0.614849 0.621721 0.623552 0.631423 0.658209 0.661452 0.684124 0.699686 0.719485 0.732906 0.743023 0.759709 0.780466 0.797665 0.817009 0.846718 0.854710 0.880512 0.884400 0.905697 0.912888 0.919184 0.943573 0.971879 0.972659 0.990379 1.009784 1.013431 1.017989 1.042310 1.102923 1.114063 1.127380 1.143452 1.159502 1.175285 1.194531 1.225641 1.244866 1.305010 1.317438 1.366631 1.434527 1.467443 1.498863 1.698295 1.746873 5.126286 5.135986 5.145309 7.427806 22.266603 22.307635 22.385198 22.517122 22.536279 22.549622 22.567017 22.591895 22.640160 22.649845 22.667673 22.672628 22.769987 22.771191 31.493121 41.519023 41.539608 191.672614 121.096021 29.116111 29.117319 22.044077 15.958900 15.956609 15.957950 15.955689 15.955171 15.955453 15.955832 15.956333 15.954947 15.955985 15.956108 15.955907 15.954388 15.954791 18.391255 17.451977 17.459206 17.472372 2.405924 2.770694 2.022018 1.582824 1.527450 1.841496 1.633354 1.712379 1.607946 1.958189 1.729340 1.641045 1.555516 1.441330 1.595833 1.589785 1.500810 1.476930 1.146973 1.371175 1.402604 1.387598 1.573774 1.416547 1.593716 1.634111 1.520125 1.239956 1.288606 1.614133 1.391151 1.396555 1.150101 1.448998 1.452945 1.704847 1.677350 1.526395 1.464066 2.270026 2.208290 1.292530 1.151260 1.738900 1.586511 1.590462 1.614219 1.496112 1.586328 1.374578 1.975142 2.211227 1.757889 2.199378 1.567555 1.268926 1.776014 1.612546 1.853455 1.436900 1.163717 1.281557 1.347311 1.279238 1.289690 1.223379 1.369140 1.373261 1.655705 1.371243 2.074521 1.300786 1.138250 1.009794 1.256088 1.397289 1.664562 1.363918 1.589172 1.434362 1.269760 1.582256 1.594235 1.472463 1.506814 1.398897 1.761223 1.447974 1.917554 1.576429 1.792311 1.631825 1.666345 1.827799 1.750068 1.552477 1.660372 1.733791 1.859495 1.535697 1.809500 1.733959 1.769221 1.841535 1.694568 2.192415 2.029159 2.086396 2.192525 2.116856 2.528662 2.105572 1.970183 2.152922 1.908833 2.293089 2.454137 2.212556 2.238340 2.304832 2.467967 2.185282 2.740854 2.764963 2.915727 2.165292 2.127605 2.548265 2.160017 2.261518 2.662257 2.613635 2.549471 2.797141 2.620901 2.492931 2.753136 2.705377 2.641780 2.663226 2.910798 2.737240 2.806697 2.902058 2.897252 2.854531 2.839254 2.983245 3.003200 2.846905 2.944962 3.004854 2.963070 2.666561 2.693153 2.678707 2.733197 2.843087 2.791118 2.966688 2.760532 2.744841 3.068609 2.704591 3.012834 3.190509 3.301441 3.127394 5.051621 5.217411 13.871336 13.893771 13.845271 29.740046 57.409355 57.408527 57.395367 57.409827 57.408168 57.406508 57.406247 57.398379 57.393119 57.386846 57.395517 57.397788 57.382131 57.381308 80.072899 105.846017 105.844296 495.234676 1.138729939257D+03 PT2211.900S Wed Mar 7 06:08:18 2018 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 27 28 29 30 31 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.020562 -0.274785 -0.254118 -0.473549 0.484947 -0.499831 0.546398 -0.363374 -0.412388 -0.546127 -0.324002 -0.238956 -0.227957 -0.178761 0.284639 -0.231479 -0.237789 -0.247342 0.240685 0.224607 0.281788 0.239398 0.341000 0.302809 0.232641 0.230801 0.256270 0.233299 0.233468 0.235842 0.121302 0.00000 -9.96991 -9.95913 -9.94888 -9.91955 -9.91950 -9.91519 -9.91205 -9.91196 -9.91166 -9.91137 -9.90990 -9.90895 -9.90740 -7.70424 -5.72732 -5.72261 -5.71296 -1.01202 -0.93133 -0.87919 -0.78744 -0.78093 -0.72427 -0.71076 -0.68604 -0.67832 -0.65562 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0.69969 0.71948 0.73291 0.74302 0.75971 0.78047 0.79767 0.81701 0.84672 0.85471 0.88051 0.88440 0.90570 0.91289 0.91918 0.94357 0.97188 0.97266 0.99038 1.00978 1.01343 1.01799 1.04231 1.10292 1.11406 1.12738 1.14345 1.15950 1.17528 1.19453 1.22564 1.24487 1.30501 1.31744 1.36663 1.43453 1.46744 1.49886 1.69829 1.74687 5.12629 5.13599 5.14531 7.42781 22.26660 22.30764 22.38520 22.51712 22.53628 22.54962 22.56702 22.59190 22.64016 22.64985 22.66767 22.67263 22.76999 22.77119 31.49312 41.51902 41.53961 191.67261 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 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0.53426 -0.09654 -0.09518 -0.17371 0.83654 -0.75096 0.21299 -0.07391 -0.46099 0.18457 -0.39745 -0.03245 -0.30300 -0.11552 -0.00096 -0.21875 0.26904 -0.09722 -0.16745 -0.06121 -0.12551 -0.07555 0.13076 -0.35177 0.22006 0.01417 -0.14939 0.12406 0.11323 0.00405 0.12994 -0.07773 -0.02603 0.01672 -0.01548 -0.01841 -0.27556 0.11382 -0.15315 -0.23237 -0.01999 0.00380 -0.01298 -0.00054 -0.00954 -0.00165 0.01244 -0.00054 -0.00408 -0.00014 -0.00652 0.01940 0.01659 -0.00521 -0.00211 -0.00187 -0.00346 -0.04671 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74103 1.22737 0.97748 1.00833 1.06935 0.90839 1.80788 1.79312 1.79528 0.20975 0.21154 0.21175 0.81766 0.63569 0.65574 0.88588 0.47375 0.58644 1.13241 0.85929 0.95014 0.89685 0.99626 1.23589 1.17965 0.21465 0.44664 0.38100 1.13251 0.85920 0.97088 0.86047 1.26416 1.05799 1.06520 0.43398 0.32884 0.31414 1.15907 0.83118 0.82091 0.73452 0.98212 1.09013 1.06909 0.14424 0.32605 0.28702 1.17440 0.81404 0.75859 0.36580 0.84279 0.83435 0.91111 0.02707 0.02292 -0.22208 1.17440 0.81407 0.74278 0.71613 0.72340 0.90023 0.96923 0.05711 0.15622 0.22191 1.17440 0.81402 0.76643 0.30312 0.82060 0.87943 0.86764 -0.03905 -0.08240 -0.04684 1.17441 0.81403 0.75513 0.56372 0.85162 0.83927 0.91481 0.18026 0.21504 0.05801 1.17441 0.81406 0.75497 0.54487 0.84153 0.82639 0.93750 0.13364 0.15062 0.20762 1.17439 0.81400 0.72973 0.68676 0.92008 0.83815 0.81669 0.19948 0.17900 0.14136 1.17434 0.81409 0.75226 0.54154 0.92793 0.85824 0.84156 0.09399 0.19796 0.13075 1.17442 0.81415 0.75616 0.52117 0.83676 0.82615 0.94055 0.08848 0.11397 0.15612 1.17442 0.81416 0.75584 0.52109 0.84988 0.83831 0.91585 0.17634 0.19238 -0.01221 1.17442 0.81407 0.75800 0.51875 0.89935 0.85575 0.84825 0.08392 0.15659 0.07387 1.17450 0.81429 0.80041 0.14401 0.82934 0.82367 0.81791 0.09086 0.12596 0.09894 1.17443 0.81412 0.75693 0.53537 0.89448 0.84650 0.85941 -0.00415 0.15346 0.18525 1.17443 0.81417 0.75703 0.53149 0.84632 0.83288 0.91894 0.16599 0.16781 0.02355 1.17439 0.81419 0.75394 0.52268 0.91848 0.84172 0.85114 0.15088 0.09873 0.12305 0.50815 0.24774 0.51496 0.26054 0.51181 0.21892 0.51578 0.25070 0.47732 0.18433 0.50582 0.19103 0.51571 0.25561 0.51594 0.25648 0.51370 0.23178 0.51517 0.25401 0.51577 0.25422 0.51494 0.25148 0.48860 0.38803 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 27 28 29 30 31 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.016445 -0.292786 -0.287357 -0.444326 0.471012 -0.475471 0.542659 -0.366322 -0.385628 -0.499644 -0.332669 -0.227923 -0.226069 -0.182979 0.280113 -0.215808 -0.232610 -0.249214 0.244114 0.224503 0.269271 0.233516 0.338350 0.303158 0.228676 0.227578 0.254518 0.230822 0.230012 0.233574 0.123374 0.00000 2.72729440e-01 -6.07207566e-01 1.36643604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6932 -1.5434 0.3473 1.7272 -99.0443 -109.3721 -108.9129 -1.8382 -7.3129 0.0452 6.7321 -3.5957 -3.1365 -1.8382 -7.3129 0.0452 39.3807 11.6982 75.5047 21.1309 -25.8141 55.4434 48.8344 20.5274 13.6608 -10.1994 -7405.7978 -906.9658 -1087.2395 -318.1789 -322.4857 -104.2965 -153.5162 -168.0129 -173.5181 -1422.6594 -1407.7413 -333.7507 -61.0795 -65.0641 -99.5408 0 -1143.5191123 9.684E-9 2.64E-5 5.0051763,-2.6732958,-2.3318804,-1.3666843,-5.4369303,0.0335912 C01 [X(C14H13N1O2S1)] 0.2727294 -0.6072076 0.1366436 @ 0.000029379 0.000008635 0.000015976 0.000103131 0.000057449 -0.000048150 0.000038114 0.000034704 0.000026940 0.000051481 0.000019904 0.000036302 -0.000021509 0.000030853 0.000048959 -0.000069866 -0.000054719 0.000003766 -0.000015189 0.000000333 -0.000033240 0.000016915 -0.000008977 -0.000022954 0.000016949 -0.000017220 0.000001587 -0.000037437 0.000012651 0.000000085 -0.000020504 -0.000028208 0.000027304 0.000011441 -0.000012804 -0.000013856 -0.000010723 0.000010498 -0.000015779 0.000022032 0.000000404 0.000011675 -0.000116555 -0.000064397 0.000000509 -0.000000706 -0.000008345 -0.000005896 -0.000011500 0.000008159 0.000003523 0.000017206 -0.000001920 -0.000002682 0.000002182 0.000006864 0.000008013 0.000009086 0.000010629 0.000002068 -0.000003884 -0.000004120 0.000003668 -0.000002504 0.000007130 0.000002253 0.000002411 -0.000007715 -0.000004394 0.000005471 0.000002158 -0.000001995 -0.000000931 -0.000004785 -0.000004975 -0.000002626 0.000008681 -0.000005006 -0.000000142 0.000001387 -0.000008458 0.000002049 -0.000009749 0.000000196 -0.000001890 0.000002451 -0.000007195 0.000003324 -0.000011499 -0.000004080 -0.000015204 0.000011569 -0.000014166 246.2202999999999 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262752 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.2202999999999 0 1 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15970.inp" -scrdir="/scratch/" chk=000262752-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 000262752 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 0 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 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 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| 0.000193 0.000049 0.127185 0.030973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.853167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.4528920643 214 496 214 68 68 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 31 31 31 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 0 0 0 0 0 246.2202999999999 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765771 0.000000 5.414148 2.360240 0.000000 3.056142 2.252893 2.373648 0.000000 6.884892 2.495110 3.463389 4.391181 0.000000 6.265141 1.503864 2.787865 3.643946 1.513337 0.000000 2.860295 3.634179 3.026189 1.413527 5.625866 4.945629 0.000000 7.369783 3.331932 3.350575 4.726261 1.419471 2.545253 5.725999 0.000000 7.377782 3.363300 4.791962 5.303256 1.417898 2.544418 6.598094 2.447084 0.000000 1.860172 4.649077 4.432129 2.438736 6.722157 6.077968 1.428583 6.910770 7.526056 0.000000 4.177631 4.395914 2.949220 2.491423 6.095827 5.455535 1.422183 5.918444 7.245716 2.454458 0.000000 8.248087 4.576693 4.617733 5.837590 2.456120 3.843260 6.755183 1.412350 2.823503 7.847099 6.933502 0.000000 8.256955 4.601738 5.751962 6.315887 2.458381 3.844919 7.510684 2.828536 1.412824 8.395917 8.098059 2.448216 0.000000 2.827518 5.983411 5.426933 3.736013 7.990575 7.368499 2.464245 8.042319 8.847885 1.409031 2.831439 8.928378 9.662187 0.000000 4.400478 1.406713 1.258328 1.384260 3.279545 2.462279 2.513634 3.581612 4.396906 3.763238 3.039834 4.832605 5.466511 4.969598 0.000000 4.674407 5.786744 4.304811 3.764629 7.469069 6.864482 2.451339 7.205451 8.606299 2.814833 1.409509 8.133025 9.398548 2.438114 4.445701 0.000000 8.661027 5.100664 5.681746 6.549265 2.839915 4.353251 7.581909 2.450819 2.447888 8.543410 7.961602 1.415007 1.414486 9.700751 5.649342 9.186627 0.000000 4.154326 6.471197 5.385015 4.261765 8.325302 7.716592 2.849317 8.179288 9.337017 2.448374 2.458379 9.063260 10.122260 1.413170 5.254357 1.413533 9.998436 0.000000 6.737253 2.118318 2.389836 3.870940 2.178714 1.103542 5.008369 2.720993 3.410761 6.277278 5.249599 4.106098 4.594344 7.467058 2.536473 6.630296 4.872334 7.628305 0.000000 6.606167 2.051682 3.738900 4.273251 2.179589 1.101216 5.634064 3.440182 2.687997 6.654110 6.268184 4.614163 4.086026 7.989275 3.262243 7.671538 4.873609 8.443856 1.812495 0.000000 7.282624 3.377973 2.644691 4.439739 2.174871 2.740534 5.271977 1.095921 3.436727 6.563020 5.231715 2.184134 3.924389 7.594253 3.229628 6.478619 3.447245 7.566295 2.521334 3.767372 0.000000 7.309516 3.444054 5.281230 5.486246 2.178736 2.747253 6.855938 3.440824 1.097115 7.681464 7.648803 3.920617 2.178560 9.055758 4.696915 9.023687 3.441790 9.665112 3.728178 2.461348 4.341031 0.000000 2.475450 2.307148 3.240188 1.028712 4.550828 3.808881 2.077232 5.120365 5.224117 2.556889 3.379091 6.175464 6.263710 3.960870 2.059734 4.527258 6.684772 4.771798 4.268105 4.231456 5.033045 5.231142 0.000000 5.030739 4.140474 2.219882 2.726849 5.569571 4.946064 2.170642 5.270196 6.831976 3.439933 1.091944 6.328152 7.679707 3.923323 2.736961 2.185603 7.461983 3.452643 4.567885 5.827850 4.460233 7.316981 3.737232 0.000000 8.809865 5.382845 4.997268 6.378209 3.447263 4.719768 7.123306 2.176066 3.919215 8.233615 7.116632 1.095714 3.441443 9.196328 5.404080 8.207548 2.179974 9.191580 4.813458 5.570761 2.515023 5.016329 6.829481 6.462156 0.000000 8.824491 5.420047 6.771581 7.141453 3.449617 4.721387 8.359332 3.924277 2.178332 9.144473 9.040468 3.442000 1.095746 10.430619 6.386924 10.332585 2.180236 10.980226 5.541149 4.781614 5.020127 2.508079 6.970424 8.681987 4.347993 0.000000 2.920699 6.805151 6.457423 4.599559 8.848387 8.240142 3.447819 8.961895 9.609224 2.162194 3.925721 9.804452 10.401241 1.094408 5.904589 3.437314 10.493605 2.185155 8.414452 8.797452 8.578688 9.753968 4.637900 5.017541 10.094717 11.104846 0.000000 5.770018 6.505941 4.724742 4.650147 8.005687 7.435130 3.438079 7.596674 9.220509 3.910446 2.163816 8.489884 9.971218 3.433243 5.116244 1.095636 9.642339 2.178177 7.066385 8.289912 6.762046 9.712135 5.493770 2.506748 8.446638 10.950268 4.348494 0.000000 9.487260 6.162284 6.665434 7.505373 3.935850 5.449186 8.472580 3.443728 3.441396 9.383735 8.822431 2.181586 2.180621 10.493758 6.663426 9.988177 1.095936 10.776631 5.948055 5.949566 4.353806 4.347502 7.633312 8.337866 2.512334 2.512151 11.257856 10.413875 0.000000 5.005389 7.563546 6.398820 5.356198 9.387113 8.794659 3.943905 9.184696 10.406271 3.439046 3.450914 10.026876 11.158476 2.178292 6.333004 2.185797 10.984675 1.094601 8.673417 9.529264 8.538955 10.750687 5.845731 4.360422 10.090984 12.016712 2.520575 2.519798 11.728636 0.000000 1.390641 4.933649 5.610724 3.394024 6.673310 6.358955 3.290872 7.045098 7.037698 2.452624 4.547082 7.717850 7.712887 3.331997 4.622704 5.057477 8.033426 4.576835 6.939654 6.792631 7.065716 7.064864 2.851431 5.345191 8.232294 8.224152 3.405969 6.120792 8.751917 5.399931 0.000000 C14H13NO2S 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 0 0 0 0 0 246.2202999999999 AuxInfo=1/0/N:17,12,13,16,18,8,9,11,14,6,5,7,10,15,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s4;s5;s5;s1s7;s7;s8;s9;s10;s2s3s4;s11;s12s13;s14s16;s6;s6;s8;s9;s4;s11;s12;s13;s14;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7465088 0.1629635 0.1506672 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= 9591 NPrTT= 48621 LenC2= 8183 LenP2D= 26133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.17D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1143.21513921051 -1143.12727094438 0.087868266137 -1143.39261859982 -0.265347655441 -1143.41836392773 -0.025745327915 -1143.51151131981 -0.093147392080 -1143.51793415148 -0.006422831664 -1143.51895190544 -0.001017753963 -1143.51906062393 -0.000108718493 -1143.51906722318 -0.000006599245 -1143.51915500795 -0.000087784771 -1143.51915515244 -0.000000144491 -1143.51915532730 -0.000000174858 -1143.51915550087 -0.000000173577 -1143.51915552732 -0.000000026442 -1143.51915552931 -0.000000001995 -1143.51915552941 -0.000000000104 -1143.51915552943 -0.000000000018 -1143.51915552944 -0.000000000004 -1143.51915553 18 1.138729784329e+03 -5.258042245369e+03 1.688340413446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604955. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 3.93D+02 1.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.21D+02 2.36D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 5.86D-01 6.77D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 4.70D-04 1.84D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 7.47D-08 3.04D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 8.00D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.54D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.081 20.308 186.339 1.145 5.346 123.861 365.992 40.988 397.065 3.076 16.494 225.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.300S Wed Mar 7 06:16:20 2018 -88.10220 -18.80331 -18.75622 -14.04764 -10.05442 -9.96990 -9.95913 -9.94888 -9.91954 -9.91951 -9.91519 -9.91206 -9.91196 -9.91165 -9.91138 -9.90991 -9.90895 -9.90741 -7.70424 -5.72732 -5.72261 -5.71296 -1.01202 -0.93133 -0.87918 -0.78744 -0.78094 -0.72427 -0.71076 -0.68604 -0.67832 -0.65561 -0.63362 -0.58851 -0.55625 -0.55089 -0.53665 -0.52094 -0.49779 -0.47692 -0.46310 -0.44358 -0.42623 -0.41941 -0.41213 -0.40685 -0.40117 -0.39392 -0.38699 -0.37834 -0.37716 -0.36616 -0.35498 -0.33597 -0.33011 -0.32692 -0.31502 -0.31272 -0.30388 -0.29846 -0.28319 -0.25501 -0.23773 -0.23567 -0.23037 -0.22963 -0.22755 -0.20305 -0.05652 -0.05206 -0.04909 -0.04191 -0.00149 0.00142 0.00693 0.05428 0.08853 0.09379 0.09827 0.10016 0.10249 0.11844 0.12726 0.13225 0.13503 0.13576 0.14075 0.15283 0.15627 0.16690 0.17582 0.18311 0.19172 0.20519 0.21765 0.22071 0.22715 0.24740 0.25213 0.25430 0.26517 0.27054 0.27841 0.28194 0.28781 0.29457 0.30534 0.31190 0.32671 0.32947 0.33665 0.33864 0.34436 0.35085 0.35519 0.35670 0.36527 0.36700 0.37310 0.38060 0.38429 0.38808 0.39179 0.39786 0.40037 0.41246 0.41421 0.42476 0.42722 0.43636 0.43790 0.45395 0.45888 0.46633 0.48582 0.49193 0.49607 0.50840 0.51896 0.54944 0.55352 0.57959 0.59248 0.59760 0.60579 0.61484 0.62172 0.62354 0.63141 0.65822 0.66146 0.68413 0.69970 0.71947 0.73289 0.74302 0.75969 0.78044 0.79768 0.81700 0.84670 0.85474 0.88051 0.88440 0.90570 0.91289 0.91919 0.94357 0.97189 0.97267 0.99037 1.00976 1.01340 1.01801 1.04231 1.10292 1.11407 1.12739 1.14346 1.15950 1.17529 1.19453 1.22564 1.24488 1.30503 1.31742 1.36664 1.43453 1.46744 1.49886 1.69827 1.74683 5.12628 5.13599 5.14530 7.42781 22.26661 22.30763 22.38519 22.51712 22.53628 22.54961 22.56703 22.59189 22.64017 22.64984 22.66767 22.67263 22.76999 22.77118 31.49313 41.51902 41.53961 191.67262 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 27 28 29 30 31 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.016429 -0.292713 -0.287305 -0.444326 0.470941 -0.475278 0.542732 -0.366358 -0.385693 -0.499554 -0.332872 -0.227943 -0.226066 -0.182963 0.279962 -0.215857 -0.232584 -0.249192 0.244090 0.224451 0.269328 0.233539 0.338336 0.303139 0.228705 0.227590 0.254524 0.230842 0.230005 0.233567 0.123381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C C C C C C C C 0.106952 -0.292713 -0.287305 -0.105990 0.470941 -0.006738 0.542732 -0.097031 -0.152154 -0.499554 -0.029733 0.000763 0.001525 0.071562 0.279962 0.014985 -0.002580 -0.015625 0.00000 2.52669171e-01 2.89765422e-01 -5.60433538e-01 2.33081275e+02 2.03082003e+01 1.86338848e+02 1.14517487e+00 5.34564509e+00 1.23861486e+02 -3.0385 -2.1860 0.0009 0.0012 0.0021 9.4446 18.3864 22.0559 34.1885 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2167 21.8644 33.7004 70.5814 85.6333 103.6037 145.2162 165.5471 194.9879 199.5703 249.8068 266.7622 283.8279 330.3495 373.3638 400.9786 404.0765 422.9664 439.7739 489.4144 536.4100 577.8661 612.4060 618.2843 665.1287 681.9389 687.9245 704.4147 716.7294 758.3127 762.9837 782.0311 815.9079 827.7973 858.5874 861.1877 881.9196 892.0448 934.9682 958.4249 965.4328 981.9109 987.8838 991.9580 997.5734 1000.6207 1018.6967 1027.6262 1046.6911 1090.8519 1126.9148 1167.3232 1173.1483 1173.7074 1189.0627 1222.1914 1240.5220 1240.9494 1304.8620 1330.5018 1347.5476 1370.6852 1385.9763 1431.8108 1442.5410 1447.3764 1462.0543 1485.4350 1513.7915 1582.8329 1594.8472 1604.9723 1615.1324 1652.6267 2393.6036 3037.1202 3111.0054 3120.2891 3128.4477 3136.5721 3140.3964 3151.1475 3151.3795 3165.2440 3169.8660 3187.0300 3432.8849 4.5583 6.2725 4.7968 7.6178 5.4701 5.3069 5.0406 5.2709 4.9623 1.3190 6.4460 7.2606 3.8785 3.5788 4.0963 3.8055 2.8661 7.2803 3.1648 4.2886 3.3496 5.3100 5.1400 6.0587 6.2901 6.7062 6.8773 1.8006 2.8521 2.1420 1.2031 1.3318 3.5034 5.1342 1.2464 1.2075 5.2665 1.4552 1.4869 1.3651 2.5007 1.4974 3.4369 4.8671 1.3160 1.3351 5.6610 2.2144 2.0917 1.5158 1.6307 3.0609 1.0666 1.0554 1.1233 2.8697 1.6268 1.1587 1.7105 1.2574 1.3000 5.7380 8.0145 2.5468 2.1776 2.2695 1.1346 2.2966 2.5400 5.1703 6.0994 6.4736 6.0814 8.2209 1.0387 1.0587 1.1073 1.0866 1.0874 1.0863 1.0920 1.0914 1.0964 1.1016 1.0983 1.0957 1.0760 0.0009 0.0018 0.0032 0.0224 0.0236 0.0336 0.0626 0.0851 0.1112 0.0310 0.2370 0.3044 0.1841 0.2301 0.3364 0.3605 0.2757 0.7674 0.3606 0.6052 0.5679 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