Gaussian 09 GINC-KIMIK2152 CBGUSER 000113181 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.21229999999986 0 1 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28121.inp" -scrdir="/scratch/" chk=000113181.chk nprocshared=12 mem=21GB #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 000113181 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 14 14 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 14.0030740 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 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 2 2 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 13 18 11 12 7 11 12 18 29 30 18 31 8 19 20 13 21 22 10 11 14 12 15 23 24 16 25 17 26 17 27 28 1.8171 1.7608 1.217 1.217 1.4494 1.3791 1.3789 1.3666 1.0142 1.0142 1.2947 1.0259 1.5272 1.0959 1.0959 1.5281 1.0976 1.0972 1.387 1.4624 1.3797 1.4625 1.3798 1.0934 1.0949 1.3977 1.0836 1.3977 1.0836 1.4099 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 13 7 7 11 18 18 29 18 4 4 4 8 8 19 7 7 7 13 13 21 10 10 11 9 9 12 2 2 4 3 3 4 1 1 1 8 8 23 9 9 16 10 10 17 14 14 17 15 15 16 1 1 5 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 11 12 12 29 30 30 31 8 19 20 19 20 20 13 21 22 21 22 22 11 14 14 12 15 15 4 9 9 4 10 10 8 23 24 23 24 24 16 25 25 17 26 26 17 27 27 16 28 28 5 6 6 101.5715 123.7265 123.7206 112.5529 121.4364 121.2478 117.3158 108.8086 112.8506 108.7538 108.2212 109.7951 108.9364 108.1679 112.3971 109.0312 108.3599 109.7512 109.9316 107.2228 108.053 121.9551 129.9919 108.0708 121.9478 129.9814 130.1495 124.1836 105.6668 130.3448 124.0005 105.6546 110.5973 107.4116 109.382 110.6788 109.8237 108.8937 117.1064 121.9666 120.9271 117.1052 121.9689 120.9258 120.9414 119.6676 119.391 120.9442 119.6645 119.3914 114.2472 120.6513 125.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 18 18 18 13 13 11 11 11 12 12 12 7 7 12 12 7 7 11 11 29 29 30 30 31 31 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 25 25 10 10 26 26 14 14 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 18 18 7 7 7 7 7 7 11 11 11 11 12 12 12 12 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 23 24 5 6 8 19 20 8 19 20 2 9 2 9 3 10 3 10 1 6 1 6 1 5 13 21 22 13 21 22 13 21 22 1 23 24 1 23 24 1 23 24 12 15 12 15 2 4 2 4 16 25 16 25 3 4 3 4 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 178.0958 -61.0258 57.0136 -179.8822 -0.0009 93.4307 -28.6546 -145.9409 -86.5638 151.3509 34.0646 -0.3131 179.5691 179.6819 -0.4359 0.303 -179.5691 -179.692 0.4359 179.916 0.0408 -0.0338 -179.909 -179.9291 -0.0614 -61.4127 60.5114 176.9017 60.0851 -177.9908 -61.6005 178.3683 -59.7077 56.6827 -179.9696 61.114 -59.1497 58.5165 -60.4 179.3363 -59.1837 -178.1001 61.6362 0.0 179.9292 -179.9236 0.0056 -179.8543 0.2545 0.0611 -179.8301 -0.0297 179.965 -179.9349 0.0599 179.863 -0.2546 -0.0586 179.8238 0.0098 -179.9693 179.9219 -0.0572 0.0389 -179.995 -179.9559 0.0103 -0.0002 179.9993 179.9791 -0.0214 -0.0248 179.9757 -179.9911 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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= 8380 LenP2D= 26994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00287 0.00456 0.00622 0.01040 0.01387 0.01587 0.01702 0.01759 0.01925 0.01980 0.02006 0.02020 0.02064 0.02068 0.02231 0.02245 0.02257 0.02374 0.02889 0.03177 0.03737 0.03829 0.04686 0.04820 0.05093 0.05369 0.05483 0.08272 0.09542 0.11549 0.12218 0.12896 0.14286 0.15823 0.15979 0.16000 0.16001 0.16002 0.16098 0.16242 0.19302 0.20483 0.21715 0.22001 0.22647 0.23747 0.24067 0.24545 0.24866 0.25000 0.25016 0.25158 0.25444 0.25557 0.27774 0.29882 0.31754 0.33965 0.34009 0.34112 0.34188 0.34341 0.34503 0.34589 0.35160 0.35178 0.35558 0.35585 0.37085 0.38067 0.39015 0.40290 0.42927 0.43659 0.44187 0.45317 0.45365 0.45711 0.47909 0.48106 0.48704 0.49626 0.52370 0.70877 0.96432 0.98022 RFO step: Lambda=-5.38519907D-09. 1 2 3 0.00234178 0.00000129 0.00000000 0.00000064 0.00000005 0.00000005 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 A51 A52 A53 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 D70 D71 D72 D73 D74 D75 3.56760 3.51039 2.37567 2.37382 2.78065 2.69175 2.69237 2.62989 1.92364 1.92494 2.46423 1.95924 2.93018 2.08794 2.08734 2.90514 2.08532 2.09083 2.67464 2.83269 2.64981 2.83252 2.64986 2.08051 2.08390 2.68276 2.06822 2.68306 2.06851 2.67968 2.06997 2.07014 1.71951 2.17107 2.15531 1.95442 2.09976 2.11499 2.06835 2.01860 1.95348 1.86601 1.88613 1.94514 1.90965 1.90163 1.95566 1.89055 1.89599 1.91379 1.92971 1.87599 1.89221 2.12063 2.27035 1.89176 2.11911 2.27229 2.18361 2.25648 1.84307 2.18213 2.25755 1.84327 1.96286 1.82622 1.83687 1.93968 1.97328 1.91678 2.05179 2.10813 2.12326 2.05233 2.10791 2.12294 2.11115 2.08863 2.08340 2.11135 2.08872 2.08311 1.93320 2.09416 2.25580 -1.43818 0.66922 2.68943 3.04193 -0.10566 1.77570 -0.35890 -2.40356 -1.28573 2.86285 0.81818 0.06986 -3.07919 3.13938 -0.00966 -0.08557 3.07768 3.12734 0.00740 3.10896 -0.02591 -0.04706 3.10125 3.13762 -0.01122 -1.15727 0.95611 2.98882 0.93148 3.04486 -1.20561 3.03574 -1.13407 0.89864 2.88522 0.84435 -1.32050 0.78530 -1.25556 2.86277 -1.28017 2.96215 0.79730 -0.00384 -3.13869 3.13880 0.00395 -3.14133 0.00813 -0.00090 -3.13462 -0.00020 3.14041 -3.14050 0.00011 -3.12059 -0.00193 0.01347 3.13213 -0.00500 3.13500 -3.13822 0.00178 -0.00225 3.14092 3.14033 0.00032 0.00252 -3.14106 -3.13746 0.00214 0.00110 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-0.00001 0.00021 0.00024 0.00019 0.00015 0.00014 0.00010 0.00009 0.00007 0.00029 0.00029 0.00026 0.00004 0.00015 -0.00014 -0.00003 -0.00033 -0.00011 -0.00015 0.00007 0.00004 0.00005 -0.00006 -0.00005 -0.00005 -0.00007 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00062 -0.00066 -0.00061 -0.00059 -0.00062 -0.00058 -0.00061 -0.00065 -0.00060 0.00007 0.00006 0.00005 0.00004 0.00009 -0.00002 0.00011 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00015 -0.00008 0.00016 -0.00008 -0.00005 -0.00001 -0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00001 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0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00011 0.00002 0.00005 0.00011 -0.00007 0.00001 0.00004 -0.00015 0.00006 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00018 0.00020 0.00016 0.00024 0.00005 0.00020 0.00012 0.00007 0.00075 0.00067 0.00063 0.00037 0.00038 -0.00013 -0.00012 -0.00045 -0.00040 0.00004 0.00009 0.00056 0.00078 -0.00065 -0.00043 0.00007 -0.00017 -0.00007 -0.00013 -0.00017 -0.00004 -0.00010 -0.00014 -0.00001 -0.00007 -0.00011 -0.00161 -0.00159 -0.00163 -0.00145 -0.00143 -0.00148 -0.00148 -0.00146 -0.00151 -0.00004 -0.00001 -0.00001 0.00002 0.00010 0.00009 0.00007 0.00006 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00003 0.00000 -0.00006 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 3.56767 3.51042 2.37568 2.37381 2.78064 2.69175 2.69236 2.62987 1.92365 1.92494 2.46425 1.95925 2.93019 2.08793 2.08734 2.90519 2.08531 2.09083 2.67464 2.83268 2.64981 2.83251 2.64986 2.08050 2.08389 2.68277 2.06822 2.68307 2.06852 2.67968 2.06997 2.07014 1.71943 2.17109 2.15527 1.95441 2.09976 2.11498 2.06835 2.01859 1.95337 1.86603 1.88617 1.94525 1.90958 1.90165 1.95571 1.89040 1.89605 1.91380 1.92973 1.87599 1.89220 2.12062 2.27036 1.89176 2.11911 2.27229 2.18360 2.25648 1.84308 2.18214 2.25753 1.84328 1.96285 1.82619 1.83682 1.93971 1.97333 1.91676 2.05180 2.10812 2.12326 2.05234 2.10791 2.12293 2.11115 2.08863 2.08340 2.11134 2.08872 2.08312 1.93321 2.09416 2.25579 -1.43801 0.66942 2.68959 3.04218 -0.10562 1.77590 -0.35878 -2.40349 -1.28498 2.86352 0.81881 0.07023 -3.07880 3.13925 -0.00978 -0.08602 3.07729 3.12737 0.00749 3.10952 -0.02513 -0.04771 3.10082 3.13769 -0.01139 -1.15734 0.95598 2.98865 0.93144 3.04476 -1.20576 3.03573 -1.13414 0.89854 2.88361 0.84276 -1.32214 0.78386 -1.25700 2.86129 -1.28165 2.96069 0.79579 -0.00387 -3.13869 3.13879 0.00397 -3.14123 0.00823 -0.00083 -3.13456 -0.00020 3.14041 -3.14047 0.00015 -3.12056 -0.00196 0.01347 3.13207 -0.00503 3.13495 -3.13821 0.00177 -0.00227 3.14092 3.14031 0.00032 0.00254 -3.14106 -3.13742 0.00217 0.00110 -3.13850 3.14110 0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.011752 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.834204e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 13 18 11 12 7 11 12 18 29 30 18 31 8 19 20 13 21 22 10 11 14 12 15 23 24 16 25 17 26 17 27 28 1.8879 1.8576 1.2571 1.2562 1.4715 1.4244 1.4247 1.3917 1.0179 1.0186 1.304 1.0368 1.5506 1.1049 1.1046 1.5373 1.1035 1.1064 1.4154 1.499 1.4022 1.4989 1.4022 1.101 1.1028 1.4197 1.0945 1.4198 1.0946 1.418 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 13 7 7 11 18 18 29 18 4 4 4 8 8 19 7 7 7 13 13 21 10 10 11 9 9 12 2 2 4 3 3 4 1 1 1 8 8 23 9 9 16 10 10 17 14 14 17 15 15 16 1 1 5 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 11 12 12 29 30 30 31 8 19 20 19 20 20 13 21 22 21 22 22 11 14 14 12 15 15 4 9 9 4 10 10 8 23 24 23 24 24 16 25 25 17 26 26 17 27 27 16 28 28 5 6 6 98.5208 124.3929 123.4904 111.9801 120.3074 121.1797 118.5078 115.6575 111.9259 106.9144 108.0672 111.4486 109.4151 108.9556 112.0512 108.3205 108.6321 109.6521 110.5642 107.4861 108.4156 121.5029 130.0815 108.3896 121.4161 130.1929 125.1116 129.2866 105.6003 125.0267 129.348 105.6116 112.4634 104.6345 105.2446 111.1353 113.0609 109.8232 117.5591 120.7869 121.654 117.5898 120.7745 121.6356 120.9601 119.6699 119.3699 120.9713 119.6749 119.3537 110.7645 119.9867 129.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 18 18 18 13 13 11 11 11 12 12 12 7 7 12 12 7 7 11 11 29 29 30 30 31 31 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 25 25 10 10 26 26 14 14 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 13 13 13 18 18 7 7 7 7 7 7 11 11 11 11 12 12 12 12 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 23 24 5 6 8 19 20 8 19 20 2 9 2 9 3 10 3 10 1 6 1 6 1 5 13 21 22 13 21 22 13 21 22 1 23 24 1 23 24 1 23 24 12 15 12 15 2 4 2 4 16 25 16 25 3 4 3 4 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -82.4018 38.3436 154.093 174.29 -6.0541 101.7404 -20.5633 -137.7141 -73.6672 164.0291 46.8784 4.0024 -176.4243 179.8731 -0.5537 -4.9026 176.3383 179.1831 0.424 178.1304 -1.4847 -2.6964 177.6885 179.7723 -0.6431 -66.3066 54.781 171.2468 53.37 174.4577 -69.0765 173.9351 -64.9772 51.4886 165.3108 48.3777 -75.6593 44.9947 -71.9384 164.0246 -73.3482 169.7187 45.6817 -0.2198 -179.8334 179.8399 0.2262 -179.9851 0.4659 -0.0516 -179.6005 -0.0115 179.9323 -179.9376 0.0063 -178.7964 -0.1105 0.772 179.4579 -0.2864 179.6223 -179.8065 0.1022 -0.1291 179.9616 179.9275 0.0183 0.1445 -179.9698 -179.7634 0.1223 0.0628 -179.8233 179.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.21229999999986 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.014369 0.000000 5.834332 4.633185 0.000000 4.694430 2.355219 2.356958 0.000000 2.635176 6.559945 8.194700 6.904489 0.000000 2.664790 4.425572 7.076357 5.327244 2.361901 0.000000 4.153136 2.981258 2.984409 1.449443 6.577738 5.226632 0.000000 2.755086 3.717877 3.614586 2.480410 5.316581 4.388595 1.527200 0.000000 6.014292 2.370562 3.469776 2.264899 7.681093 5.808398 3.671619 4.498471 0.000000 6.230975 3.470378 2.368703 2.264694 8.136976 6.546628 3.671438 4.472241 1.387011 0.000000 5.038194 1.216960 3.480200 1.379066 6.858986 4.940476 2.494468 3.372731 1.462433 2.306448 0.000000 5.456449 3.479402 1.216988 1.378915 7.679390 6.284415 2.494268 3.314724 2.306804 1.462550 2.293885 0.000000 1.817054 3.304917 4.603730 3.019188 4.046549 2.863914 2.538883 1.528123 4.455869 4.787704 3.316552 4.009190 0.000000 6.954259 3.033300 4.730481 3.618616 8.277100 6.286059 4.983880 5.755594 1.379701 2.419297 2.576000 3.628827 5.485491 0.000000 7.335592 4.731687 3.030029 3.618447 9.127792 7.631529 4.983718 5.713618 2.419271 1.379769 3.628543 2.576058 6.032338 2.847322 0.000000 7.961374 4.403168 5.088791 4.580134 9.252576 7.403152 6.016422 6.768225 2.369504 2.751469 3.785755 4.191389 6.598990 1.397719 2.443025 0.000000 8.128940 5.090992 4.400118 4.580053 9.640472 8.004816 6.016344 6.750526 2.751374 2.369572 4.191136 3.785885 6.831124 2.442966 1.397748 1.409945 0.000000 1.760780 5.207449 7.056506 5.601885 1.366556 1.294723 5.309241 4.157694 6.410416 6.919079 5.520060 6.456443 2.772289 7.059276 7.984639 8.104692 8.519211 0.000000 4.468494 2.683029 3.957064 2.079256 6.718063 5.177753 1.095915 2.160320 3.993584 4.298078 2.625914 3.327489 2.785613 5.176375 5.654990 6.348127 6.547205 5.417199 0.000000 4.904209 3.921216 2.721429 2.072493 7.442527 6.257347 1.095893 2.149321 4.282143 3.992886 3.304500 2.638620 3.474938 5.634530 5.180280 6.532889 6.343985 6.230973 1.775096 0.000000 2.927093 4.381014 3.128242 2.736591 5.502427 4.860910 2.151841 1.097650 4.631093 4.315435 3.787424 3.110515 2.161866 5.910218 5.397683 6.744161 6.527838 4.466758 3.060946 2.467212 0.000000 2.935655 4.518933 4.381561 3.402728 5.487690 4.832665 2.142829 1.097175 5.517418 5.483121 4.311787 4.238967 2.163808 6.779638 6.722418 7.822383 7.797838 4.450188 2.482233 2.437000 1.766860 0.000000 2.384560 2.841972 4.328731 2.719968 4.221441 2.750860 2.806293 2.170399 3.660607 4.072663 2.742562 3.576703 1.093369 4.586250 5.251340 5.652522 5.932078 2.925338 3.162168 3.803557 2.508310 3.074964 0.000000 2.412703 3.028035 5.298002 3.373056 4.223487 2.713421 2.778522 2.160771 4.720690 5.285298 3.412925 4.581764 1.094946 5.652650 6.599366 6.896074 7.300580 2.919184 2.575958 3.765509 3.067740 2.506816 1.780362 0.000000 7.109620 2.905709 5.626819 4.166105 8.193416 6.053585 5.394633 6.129547 2.158920 3.408284 2.900262 4.462692 5.652757 1.083640 3.930962 2.164432 3.428553 6.985200 5.393050 6.154735 6.434051 7.107706 4.775249 5.639045 0.000000 7.755275 5.627587 2.901810 4.165903 9.654470 8.344184 5.394431 6.060047 3.408296 2.159009 4.462428 2.900260 6.561018 3.930966 1.083644 3.428595 2.164449 8.562179 6.181886 5.406436 5.584842 7.011397 5.858887 7.226865 5.014606 0.000000 8.798764 5.158772 6.169006 5.611024 9.882626 7.995014 7.031984 7.764706 3.361027 3.838291 4.707861 5.277052 7.484466 2.153868 3.419315 1.086981 2.161887 8.780670 7.296576 7.582351 7.767788 8.820095 6.505482 7.724837 2.492717 4.316723 0.000000 9.064034 6.171340 5.155328 5.610960 10.513953 8.955879 7.031916 7.737670 3.838252 3.361134 5.276851 4.707983 7.841901 3.419319 2.153907 2.161937 1.087037 9.444990 7.599369 7.295162 7.436143 8.781902 6.929063 8.352405 4.316751 2.492705 2.476887 0.000000 3.600249 7.047969 9.020786 7.637101 1.014179 2.647115 7.392817 6.210101 8.212031 8.770321 7.445426 8.433014 4.855672 8.670019 9.728064 9.635727 10.123386 2.083675 7.466461 8.306400 6.435945 6.414578 4.926374 4.918861 8.486270 10.310195 10.176326 10.976691 0.000000 2.717989 7.223683 8.356124 7.286390 1.014209 3.265795 6.856546 5.471174 8.239453 8.553321 7.413093 7.979481 4.401666 8.931954 9.518550 9.862353 10.130248 2.081830 7.084954 7.619963 5.531052 5.525374 4.692717 4.708371 8.939646 9.948818 10.543606 10.980862 1.732399 0.000000 3.541993 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.21229999999986 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.304592 0.000000 5.427867 4.709376 0.000000 4.673613 2.381026 2.379559 0.000000 2.687109 6.853625 5.814828 5.882455 0.000000 2.751832 4.670629 3.936674 3.667945 2.435885 0.000000 4.246210 2.985472 2.965887 1.471456 5.960228 4.138845 0.000000 2.854025 3.876136 3.409322 2.504684 4.718458 3.376445 1.550585 0.000000 5.924750 2.492768 3.588054 2.329023 6.520234 4.087023 3.758566 4.578221 0.000000 5.952631 3.589253 2.492446 2.329384 6.202155 3.840454 3.754428 4.463026 1.415359 0.000000 5.138876 1.257149 3.563197 1.424412 6.331983 3.991537 2.561641 3.505715 1.498996 2.364466 0.000000 5.196657 3.564671 1.256171 1.424742 5.779421 3.564761 2.551214 3.250548 2.364006 1.498906 2.361779 0.000000 1.887892 3.587447 4.442535 3.081858 4.115214 2.889045 2.560785 1.537336 4.586997 4.802840 3.515936 3.971023 0.000000 6.898683 3.199438 4.878688 3.705781 7.295323 4.935651 5.095700 5.876416 1.402221 2.458371 2.630584 3.704435 5.671517 0.000000 6.950724 4.878865 3.201896 3.706569 6.711696 4.518725 5.090121 5.695147 2.457351 1.402247 3.704347 2.631712 6.026491 2.879004 0.000000 7.773364 4.588479 5.267722 4.686398 7.725033 5.466990 6.144734 6.858255 2.413229 2.799109 3.864233 4.276439 6.736329 1.419657 2.469580 0.000000 7.796496 5.266490 4.590724 4.686654 7.460342 5.286839 6.142424 6.782624 2.798037 2.413778 4.275767 3.865191 6.886670 2.469306 1.419814 1.418025 0.000000 1.857617 5.480490 4.804775 4.553379 1.391677 1.304015 4.653230 3.502657 5.293267 5.085159 4.978117 4.607016 2.837980 6.157093 5.793243 6.745308 6.585056 0.000000 4.625135 2.570471 3.988815 2.081345 6.635429 4.834042 1.104892 2.208628 4.051506 4.384093 2.630479 3.405301 2.783735 5.254645 5.772553 6.458061 6.672231 5.292825 0.000000 5.028161 3.865826 2.781122 2.096042 6.614009 4.892981 1.104571 2.182441 4.368366 4.114858 3.341814 2.751317 3.506043 5.736844 5.342034 6.672207 6.508656 5.390921 1.798260 0.000000 2.911242 4.500044 2.796735 2.701613 4.153193 2.890402 2.167425 1.103505 4.617746 4.190871 3.854021 2.931943 2.173060 5.934453 5.252798 6.724121 6.438916 3.053458 3.097782 2.527445 0.000000 3.176391 4.693487 4.149743 3.436746 5.251019 4.307254 2.173640 1.106421 5.618843 5.487132 4.463866 4.183110 2.186893 6.926853 6.710354 7.933191 7.841092 4.186683 2.591136 2.445986 1.782025 0.000000 2.413816 2.929959 4.259390 2.701412 4.087810 2.369732 2.737144 2.189993 3.705601 4.070306 2.792552 3.543339 1.100956 4.680036 5.262897 5.740182 5.983884 2.720278 2.965536 3.785991 2.605335 3.101149 0.000000 2.423845 3.639980 5.344390 3.695891 4.939020 3.897019 2.980334 2.215309 5.172723 5.596814 3.926772 4.802610 1.102753 6.171556 6.885420 7.359281 7.665027 3.747128 2.790552 3.920934 3.100713 2.488732 1.803220 0.000000 7.178687 3.057224 5.763612 4.241298 7.784063 5.490019 5.496084 6.287870 2.176024 3.451129 2.934870 4.537139 5.899686 1.094453 3.973399 2.200916 3.468397 6.619790 5.445180 6.227547 6.506660 7.299465 4.893509 6.224686 0.000000 7.269139 5.764775 3.061402 4.243043 6.800587 4.819888 5.487585 5.988543 3.450471 2.176047 4.537740 2.936784 6.491590 3.973556 1.094611 3.468643 2.200998 6.017084 6.301424 5.575349 5.378870 6.935677 5.845602 7.428273 5.067907 0.000000 8.635587 5.353584 6.357833 5.724294 8.500267 6.332708 7.168013 7.874390 3.410705 3.894358 4.790313 5.370505 7.648314 2.180553 3.454207 1.095382 2.175834 7.582207 7.410218 7.723934 7.768521 8.953052 6.613400 8.217460 2.536310 4.366287 0.000000 8.673032 6.356588 5.356645 5.724831 8.075184 6.058883 7.164729 7.758863 3.893372 3.411251 5.369944 4.791582 7.880751 3.453929 2.180820 2.175729 1.095469 7.331459 7.736656 7.474707 7.332093 8.809728 6.983401 8.695411 4.366071 2.536376 2.492248 0.000000 3.662585 7.351218 6.009298 6.314379 1.017948 2.733642 6.573990 5.449815 6.690139 6.266803 6.724170 6.010404 4.932408 7.361879 6.564835 7.606519 7.238730 2.098281 7.313391 7.189160 4.773707 6.060175 4.759127 5.814797 7.918448 6.573409 8.329232 7.732969 0.000000 2.719657 7.490630 6.553914 6.571835 1.018635 3.326849 6.457091 5.079699 7.389027 7.109308 7.066297 6.575141 4.441158 8.197511 7.682081 8.693274 8.458695 2.107664 7.075350 7.088626 4.595148 5.425377 4.612598 5.126815 8.634398 7.758689 9.468981 9.089045 1.750324 0.000000 3.695835 5.278289 4.082317 4.203876 2.637327 1.036787 4.888966 4.267431 4.212197 3.783953 4.468678 3.780737 3.911612 4.904402 4.137827 5.164937 4.823579 1.986499 5.647563 5.553212 3.642293 5.210910 3.320262 4.921404 5.567124 4.338349 5.980610 5.457740 2.528605 3.641501 0.000000 0.5696877 0.2489488 0.2216635 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= 207 207 207 207 207 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 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 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= 8619 LenP2D= 27921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.64D-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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1176.34858708311 -1176.08744590334 0.261141179772 -1176.66236516721 -0.574919263879 -1176.71839292029 -0.056027753075 -1176.75692131597 -0.038528395683 -1176.76395072455 -0.007029408572 -1176.76592090283 -0.001970178283 -1176.76598862413 -0.000067721302 -1176.76599958488 -0.000010960751 -1176.76613725171 -0.000137666831 -1176.76613691593 0.000000335779 -1176.76613761324 -0.000000697306 -1176.76613774764 -0.000000134397 -1176.76613779673 -0.000000049095 -1176.76613779940 -0.000000002665 -1176.76613779991 -0.000000000514 -1176.76613779996 -0.000000000050 -1176.76613779998 -0.000000000022 -1176.76613780 18 1.173526244550e+03 -5.521891399321e+03 1.792418519517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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. -3.20642363e-01 -7.85066360e-01 5.88929713e-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 7 7 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 -0.012406275 0.033320762 0.021880380 -0.041255414 -0.013966001 -0.047355708 -0.006081712 0.060093588 0.027678422 -0.030721740 0.029437173 -0.013470374 -0.022220047 0.004182113 0.017739934 0.013913596 -0.005533259 -0.011941945 -0.005819852 0.007440857 -0.004088593 -0.006236141 0.000662389 0.008595657 0.005729640 -0.004951299 0.002547984 0.005306814 -0.005253516 0.002063211 0.030119280 -0.016161667 0.017089793 0.021291524 -0.032483789 0.000948497 0.016344379 -0.000531050 -0.013362136 -0.000632645 -0.011604019 -0.007162519 0.007923983 0.005012354 0.009857668 0.009759161 -0.006062614 0.005200746 0.007984447 -0.009664887 0.001551203 0.002428224 -0.013949893 -0.008057760 0.000425530 -0.002607628 -0.005968169 0.002910796 0.005026311 0.000452588 0.001253644 0.002912771 0.005564885 -0.003508157 0.005013009 -0.001858001 0.001854858 -0.005553660 -0.001459022 -0.001461783 -0.005452450 -0.002779366 -0.003966217 -0.003655416 -0.005401904 0.001110740 0.006145851 0.004427388 0.003006827 -0.004963333 -0.000110305 0.004572797 -0.001830939 0.003050224 0.000615440 -0.002695054 -0.001623864 -0.003042751 0.002309395 0.003168781 0.000801055 -0.014636098 -0.007177694 0.060093588 0.014261631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.79627831358 -1176.79628442148 -0.000006107902 -1176.79628332163 0.000001099846 -1176.79628461076 -0.000001289126 -1176.79628464728 -0.000000036527 -1176.79628465041 -0.000000003128 -1176.79628465170 -0.000000001287 -1176.79628465172 -0.000000000015 -1176.79628465175 -0.000000000038 -1176.79628465 9 1.172005972197e+03 -5.571007181687e+03 1.818180186704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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 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 -88.082944 -18.763763 -18.762864 -14.049920 -14.026091 -13.972901 -10.021264 -10.020308 -9.998898 -9.939903 -9.935728 -9.935372 -9.932822 -9.932489 -9.932315 -9.931868 -9.917838 -9.898398 -7.684465 -5.707788 -5.702576 -5.693828 -0.979893 -0.962025 -0.880537 -0.875095 -0.805029 -0.787656 -0.743382 -0.717136 -0.704317 -0.675594 -0.624833 -0.612762 -0.580492 -0.557775 -0.547797 -0.521581 -0.508123 -0.491181 -0.472949 -0.468106 -0.453235 -0.431820 -0.428300 -0.409230 -0.406293 -0.393188 -0.390900 -0.379937 -0.371308 -0.364237 -0.350506 -0.347006 -0.343490 -0.339757 -0.331161 -0.328835 -0.315296 -0.300774 -0.281569 -0.251967 -0.250973 -0.238187 -0.232415 -0.218348 -0.216669 -0.214186 -0.195582 -0.115890 -0.072749 -0.016955 -0.004575 0.002224 0.018396 0.020983 0.063310 0.087872 0.095945 0.103163 0.105026 0.111981 0.112100 0.113945 0.122159 0.126688 0.129701 0.134219 0.143487 0.151428 0.161628 0.172944 0.190582 0.196576 0.196977 0.202703 0.216310 0.222331 0.228385 0.246612 0.256076 0.260496 0.265644 0.273374 0.279390 0.282993 0.296438 0.299354 0.308105 0.313924 0.319493 0.328981 0.329319 0.341637 0.348168 0.350985 0.355331 0.361550 0.366840 0.370401 0.376639 0.387543 0.396341 0.403759 0.421535 0.426123 0.432644 0.441594 0.447386 0.457863 0.465492 0.467629 0.492782 0.497475 0.501486 0.511705 0.523184 0.536990 0.540796 0.557882 0.571600 0.600503 0.602898 0.610767 0.623850 0.634950 0.645428 0.649103 0.667424 0.676788 0.705889 0.711205 0.737087 0.755560 0.780527 0.788344 0.801468 0.813521 0.825914 0.838842 0.850162 0.881598 0.892842 0.906910 0.918652 0.938189 0.942768 0.959598 0.967872 0.990530 1.001697 1.020001 1.040593 1.069652 1.093944 1.106409 1.129722 1.141637 1.157988 1.169190 1.204432 1.218185 1.228250 1.272385 1.304542 1.321454 1.399385 1.441245 1.455050 1.503665 1.694103 1.743507 5.137290 5.153452 5.228465 7.429895 22.255316 22.384789 22.473489 22.500971 22.555558 22.563532 22.571171 22.603395 22.656140 22.672512 22.677761 22.775491 31.432939 31.503763 31.525998 41.543132 41.563548 191.677642 121.096083 29.116964 29.117003 22.044131 22.046995 22.047850 15.955641 15.955695 15.960704 15.958428 15.951201 15.950773 15.954855 15.954819 15.956165 15.956285 15.956981 15.957535 18.392008 17.451925 17.460083 17.472337 2.384738 2.662535 2.186896 1.902534 1.543564 2.042002 1.498703 1.747808 1.666206 1.812155 1.680649 1.954007 1.556664 1.563070 1.620298 1.661443 1.275796 1.431806 1.535279 1.515841 1.270364 1.371625 1.528130 1.281366 1.359063 1.464510 1.335143 1.953356 1.888862 1.591287 1.565754 1.481305 1.504484 1.439862 1.328689 1.511183 1.303773 1.203800 1.801442 1.611979 1.254481 2.208842 1.887535 2.442916 1.848108 1.745297 1.863374 1.918730 1.537060 1.737611 1.957933 1.912319 2.131266 2.157856 1.521767 1.516277 1.411527 1.537209 1.711803 1.391195 1.314667 1.516588 1.318736 1.189973 1.413841 1.266062 1.625493 1.403185 1.296759 1.255969 2.069248 1.257187 1.595823 1.367011 1.478778 1.876596 1.552840 1.448928 1.552771 1.610255 1.673295 1.815213 1.653754 1.240025 1.318998 1.374289 1.425707 1.349970 1.430148 2.162335 1.390257 1.747999 2.075806 1.762048 1.785156 1.646182 1.843058 1.514630 1.934827 1.703018 1.836775 2.062685 2.412731 2.551180 2.146637 2.233629 2.064203 2.531588 2.158374 1.695990 2.014152 2.198658 2.525548 2.280412 2.621735 2.708349 2.431800 1.985084 2.197652 2.386590 3.157524 2.393743 2.434946 2.254760 2.136938 2.504346 2.455834 2.326118 2.349305 2.434510 2.719037 2.577399 2.467138 2.611918 2.792640 2.590174 2.622537 2.713162 2.675772 2.798482 2.926368 2.914028 3.149442 2.945394 2.876289 2.892565 2.984167 2.814074 3.104517 3.080786 2.734817 2.846840 2.885877 2.806485 2.696270 2.738157 2.856561 2.604324 2.996306 2.928322 2.868468 2.773295 2.968467 3.121293 3.085026 3.005381 3.600547 3.759698 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0.20170 0.44612 0.13614 0.00736 -0.20531 0.44602 0.20125 0.27569 -0.52180 -0.12783 1.17280 -0.66145 -0.06267 -0.06036 0.05317 1.22406 -0.42388 -0.51872 0.19562 0.04003 -0.94730 -0.94467 -0.10141 -1.19004 0.22076 0.27915 -0.28668 -0.22968 -0.02455 -0.10324 -0.26661 -0.08645 -0.00653 -0.17290 -0.30061 -0.23343 0.24804 0.26703 -0.11351 -0.05631 0.15785 0.19236 -0.40698 0.64499 0.45941 -0.15707 0.04502 0.03369 -0.07841 -0.01249 -0.12576 0.01465 -0.01585 -0.00023 -0.01675 -0.00174 -0.01312 0.00982 0.02080 0.02321 -0.00961 0.01668 0.00648 -0.01662 0.00681 -0.00505 -0.00812 0.00443 -0.02419 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74105 1.22735 0.97771 1.00808 1.07938 0.83730 1.79597 1.80250 1.79707 0.21160 0.21044 0.21102 0.66396 0.74948 0.68296 0.56518 0.72744 0.55488 1.13254 0.85913 0.97795 0.85704 1.11000 1.21472 1.04369 0.38094 0.40967 0.21741 1.13254 0.85913 0.97802 0.85673 1.09992 1.12512 1.14369 0.37672 0.33277 0.30228 1.15925 0.83094 0.82692 0.71202 1.06887 1.02952 0.97607 0.32549 0.21531 0.06985 1.15909 0.83139 0.81931 0.70997 0.97031 1.12695 1.04957 0.20605 0.41926 0.31149 1.15970 0.83054 0.87388 0.76490 0.96950 0.97109 1.00814 0.17649 0.30195 0.26575 1.17430 0.81425 0.73378 0.64669 0.83510 0.84706 0.95793 0.06296 0.12753 0.16814 1.17430 0.81424 0.72785 0.60288 0.84747 0.88436 0.92809 0.06123 0.09460 0.18922 1.17431 0.81377 0.75177 0.49439 0.83366 0.88202 0.90631 0.12640 0.01974 -0.20405 1.17431 0.81375 0.75170 0.49725 0.83196 0.86159 0.92860 0.11952 0.02760 -0.20902 1.17454 0.81387 0.79327 0.22906 0.79299 0.82628 0.86639 0.17735 0.18396 0.07208 1.17454 0.81387 0.79333 0.23341 0.79409 0.85782 0.83360 0.14263 0.13167 0.11991 1.17436 0.81416 0.72184 0.80171 0.82046 0.91843 0.89518 0.15601 0.17090 0.21106 1.17439 0.81401 0.75523 0.55980 0.80049 0.85892 0.94960 0.15402 0.11567 0.17904 1.17439 0.81402 0.75465 0.55803 0.80203 0.86086 0.94745 0.15692 0.12394 0.17765 1.17444 0.81415 0.75876 0.52475 0.81258 0.87836 0.90426 0.19810 0.18259 -0.03395 1.17444 0.81415 0.75870 0.52360 0.81082 0.86155 0.92270 0.18952 0.09761 0.06055 1.17453 0.81448 0.77562 0.37461 0.88669 0.80024 0.81863 0.06304 0.19912 0.17339 0.50879 0.25666 0.51049 0.24733 0.50885 0.21882 0.51198 0.27246 0.50350 0.17819 0.50987 0.23040 0.51109 0.22005 0.51145 0.21978 0.51456 0.24879 0.51465 0.24940 0.49188 0.18932 0.48955 0.18149 0.50044 0.27183 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 N N 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 0.156650 -0.203101 -0.206901 -0.214244 -0.603393 -0.321935 -0.367742 -0.324248 0.201690 0.202719 0.070214 0.105134 -0.684093 -0.361182 -0.369945 -0.214036 -0.213644 -0.080344 0.234552 0.242177 0.272331 0.215559 0.318314 0.259730 0.268856 0.268777 0.236655 0.235953 0.318800 0.328959 0.227735 0.00000 -7.25560398e-02 -1.19268069e+00 1.15694341e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1844 -3.0315 2.9407 4.2275 -95.8968 -102.9875 -113.2889 -3.4879 -6.3353 -14.0138 8.1609 1.0702 -9.2312 -3.4879 -6.3353 -14.0138 97.3945 -5.2386 64.1374 52.1729 -56.0862 66.2134 25.4729 -28.9529 -0.7136 27.2220 -4177.6179 -1340.1410 -1217.9979 378.2427 -302.7136 226.3723 125.6090 -46.0796 115.2059 -862.8730 -808.3230 -394.6721 -70.0682 -56.5466 110.5710 0 -1176.7962847 8.825E-9 5.658E-6 6.0674612,0.7956832,-6.8631444,-2.5931897,-4.7101323,-10.4189278 C01 [X(C12H13N3O2S1)] -0.072556 -1.1926807 1.1569434 @ -0.000017211 -0.000004905 0.000004338 -0.000001104 0.000002960 0.000000518 0.000001600 -0.000000197 -0.000001020 0.000002157 0.000001646 -0.000011237 -0.000000067 -0.000020981 -0.000019519 0.000000291 -0.000003849 -0.000004541 0.000002590 -0.000003493 0.000007309 -0.000009338 0.000002029 0.000000419 0.000000209 -0.000001047 0.000000673 0.000004563 -0.000001548 -0.000003574 -0.000003616 0.000002668 0.000002931 -0.000008493 -0.000002634 0.000004706 0.000017575 0.000005256 -0.000009249 0.000000278 0.000002112 -0.000003258 -0.000000315 0.000001743 -0.000000499 0.000000475 0.000000774 -0.000002967 0.000002057 -0.000001258 -0.000003575 0.000003190 0.000009921 0.000016431 0.000001017 0.000002314 0.000004701 -0.000004677 0.000005817 0.000003246 0.000002903 -0.000000410 0.000003062 -0.000001612 -0.000001192 0.000006135 0.000004045 -0.000000943 0.000004756 -0.000007569 0.000001405 0.000004690 -0.000000267 0.000002579 -0.000003125 0.000001814 -0.000001801 -0.000001403 0.000001232 0.000001279 -0.000004812 0.000001739 -0.000001188 -0.000003856 0.000001682 0.000002206 0.000005251 0.000000954 0.000002747 0.000006230 0.000003899 -0.000002007 -0.000002762 250.21229999999986 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000113181 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.21229999999986 0 1 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23792.inp" -scrdir="/scratch/" chk=000113181-Freq.chk nprocshared=12 mem=21GB #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 000113181 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 14 14 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 14.0030740 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 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 2 2 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| 0.000136 0.000038 0.086966 0.031058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0247514552 214 496 214 69 69 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 0 250.21229999999986 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.304592 0.000000 5.427867 4.709376 0.000000 4.673612 2.381026 2.379560 0.000000 2.687109 6.853626 5.814828 5.882456 0.000000 2.751832 4.670630 3.936674 3.667945 2.435885 0.000000 4.246209 2.985472 2.965887 1.471456 5.960228 4.138846 0.000000 2.854024 3.876137 3.409322 2.504684 4.718458 3.376445 1.550586 0.000000 5.924750 2.492768 3.588055 2.329022 6.520234 4.087023 3.758565 4.578220 0.000000 5.952630 3.589252 2.492447 2.329383 6.202156 3.840453 3.754427 4.463025 1.415360 0.000000 5.138875 1.257149 3.563197 1.424412 6.331984 3.991537 2.561641 3.505716 1.498995 2.364465 0.000000 5.196657 3.564672 1.256171 1.424742 5.779422 3.564762 2.551215 3.250548 2.364006 1.498905 2.361779 0.000000 1.887892 3.587447 4.442535 3.081858 4.115214 2.889045 2.560785 1.537336 4.586997 4.802839 3.515936 3.971023 0.000000 6.898683 3.199439 4.878688 3.705780 7.295323 4.935651 5.095700 5.876416 1.402221 2.458371 2.630584 3.704435 5.671517 0.000000 6.950724 4.878866 3.201897 3.706569 6.711697 4.518726 5.090122 5.695148 2.457351 1.402248 3.704346 2.631713 6.026491 2.879004 0.000000 7.773364 4.588480 5.267722 4.686398 7.725033 5.466989 6.144734 6.858255 2.413229 2.799109 3.864232 4.276439 6.736330 1.419657 2.469579 0.000000 7.796495 5.266491 4.590724 4.686654 7.460342 5.286838 6.142423 6.782624 2.798037 2.413778 4.275767 3.865191 6.886670 2.469306 1.419814 1.418025 0.000000 1.857617 5.480490 4.804775 4.553379 1.391677 1.304015 4.653230 3.502656 5.293267 5.085159 4.978116 4.607016 2.837980 6.157092 5.793243 6.745308 6.585056 0.000000 4.625135 2.570471 3.988815 2.081345 6.635429 4.834043 1.104892 2.208628 4.051506 4.384093 2.630480 3.405302 2.783736 5.254645 5.772554 6.458061 6.672231 5.292826 0.000000 5.028161 3.865825 2.781122 2.096042 6.614009 4.892981 1.104570 2.182441 4.368366 4.114858 3.341814 2.751317 3.506042 5.736844 5.342034 6.672207 6.508656 5.390921 1.798260 0.000000 2.911242 4.500044 2.796734 2.701613 4.153194 2.890402 2.167424 1.103504 4.617745 4.190870 3.854021 2.931943 2.173060 5.934452 5.252798 6.724121 6.438915 3.053458 3.097782 2.527444 0.000000 3.176391 4.693487 4.149743 3.436746 5.251019 4.307254 2.173640 1.106421 5.618843 5.487131 4.463866 4.183110 2.186893 6.926853 6.710355 7.933191 7.841092 4.186683 2.591137 2.445986 1.782025 0.000000 2.413816 2.929960 4.259390 2.701412 4.087811 2.369732 2.737145 2.189993 3.705601 4.070306 2.792552 3.543339 1.100956 4.680036 5.262898 5.740183 5.983884 2.720278 2.965536 3.785991 2.605335 3.101149 0.000000 2.423845 3.639979 5.344390 3.695891 4.939020 3.897019 2.980334 2.215309 5.172722 5.596813 3.926772 4.802611 1.102753 6.171556 6.885421 7.359280 7.665027 3.747128 2.790552 3.920933 3.100713 2.488732 1.803220 0.000000 7.178687 3.057224 5.763612 4.241297 7.784063 5.490018 5.496083 6.287870 2.176023 3.451129 2.934869 4.537139 5.899686 1.094454 3.973399 2.200917 3.468397 6.619790 5.445180 6.227547 6.506659 7.299465 4.893509 6.224685 0.000000 7.269139 5.764775 3.061402 4.243043 6.800587 4.819887 5.487584 5.988543 3.450471 2.176048 4.537739 2.936783 6.491590 3.973555 1.094611 3.468643 2.200997 6.017083 6.301424 5.575349 5.378870 6.935677 5.845602 7.428272 5.067907 0.000000 8.635587 5.353584 6.357833 5.724294 8.500268 6.332708 7.168013 7.874390 3.410705 3.894358 4.790312 5.370505 7.648314 2.180553 3.454207 1.095382 2.175835 7.582207 7.410218 7.723934 7.768521 8.953052 6.613400 8.217460 2.536311 4.366287 0.000000 8.673032 6.356588 5.356646 5.724831 8.075185 6.058883 7.164729 7.758863 3.893372 3.411251 5.369944 4.791582 7.880752 3.453928 2.180820 2.175729 1.095469 7.331459 7.736656 7.474707 7.332093 8.809728 6.983401 8.695411 4.366072 2.536376 2.492249 0.000000 3.662585 7.351219 6.009298 6.314379 1.017948 2.733642 6.573990 5.449815 6.690139 6.266803 6.724170 6.010404 4.932408 7.361879 6.564836 7.606519 7.238730 2.098281 7.313391 7.189160 4.773708 6.060175 4.759127 5.814797 7.918448 6.573409 8.329232 7.732969 0.000000 2.719657 7.490630 6.553914 6.571834 1.018635 3.326849 6.457091 5.079698 7.389026 7.109307 7.066297 6.575141 4.441158 8.197511 7.682082 8.693274 8.458694 2.107663 7.075350 7.088626 4.595148 5.425376 4.612598 5.126815 8.634397 7.758689 9.468981 9.089045 1.750324 0.000000 3.695835 5.278289 4.082317 4.203876 2.637328 1.036786 4.888966 4.267431 4.212196 3.783952 4.468678 3.780737 3.911612 4.904401 4.137827 5.164937 4.823579 1.986499 5.647563 5.553211 3.642293 5.210910 3.320262 4.921404 5.567124 4.338349 5.980609 5.457740 2.528606 3.641501 0.000000 C12H13N3O2S 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 0 250.21229999999986 AuxInfo=1/0/N:16,17,8,14,15,7,13,9,10,11,12,18,6,5,4,2,3,1/E:(1,2)(4,5)(8,9)(10,11)(16,17)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:31SO1O1NNN2CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s1s5s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5696877 0.2489488 0.2216635 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= 8619 LenP2D= 27921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.64D-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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1176.38902016961 -1176.05131113366 0.337709035952 -1176.68800477848 -0.636693644826 -1176.76452771772 -0.076522939240 -1176.79129557555 -0.026767857824 -1176.79599149754 -0.004695921995 -1176.79627078780 -0.000279290260 -1176.79630809466 -0.000037306862 -1176.79631705632 -0.000008961656 -1176.79628063833 0.000036417984 -1176.79628020104 0.000000437295 -1176.79628088260 -0.000000681556 -1176.79628099779 -0.000000115193 -1176.79628107977 -0.000000081976 -1176.79628108444 -0.000000004675 -1176.79628108473 -0.000000000290 -1176.79628108479 -0.000000000063 -1176.79628108479 0.000000000001 -1176.79628108 18 1.172005902573e+03 -5.571006765356e+03 1.818179830243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269755799. IVT= 160204 IEndB= 160204 NGot= 2818572288 MDV= 2553785570 LenX= 2553785570 LenY= 2553739333 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 1.04D-14 1.04D-09 XBig12= 3.44D+02 1.07D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 1.55D+02 2.85D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 5.56D-01 6.94D-02. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 3.88D-04 2.04D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 6.93D-08 2.80D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 6.43D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 2.10D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.674 -34.312 169.145 14.730 15.507 149.278 334.295 -81.942 321.208 39.382 75.498 367.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.100S Tue Aug 8 20:39:44 2017 -88.08294 -18.76377 -18.76288 -14.04993 -14.02609 -13.97289 -10.02127 -10.02033 -9.99889 -9.93990 -9.93574 -9.93539 -9.93282 -9.93249 -9.93232 -9.93187 -9.91783 -9.89840 -7.68446 -5.70779 -5.70257 -5.69383 -0.97990 -0.96203 -0.88054 -0.87509 -0.80504 -0.78765 -0.74338 -0.71714 -0.70432 -0.67559 -0.62483 -0.61277 -0.58049 -0.55778 -0.54780 -0.52158 -0.50813 -0.49118 -0.47295 -0.46811 -0.45324 -0.43182 -0.42830 -0.40923 -0.40630 -0.39319 -0.39090 -0.37994 -0.37131 -0.36424 -0.35051 -0.34701 -0.34349 -0.33976 -0.33116 -0.32884 -0.31530 -0.30078 -0.28157 -0.25197 -0.25097 -0.23819 -0.23242 -0.21836 -0.21666 -0.21419 -0.19558 -0.11589 -0.07276 -0.01695 -0.00457 0.00222 0.01839 0.02097 0.06331 0.08786 0.09593 0.10316 0.10502 0.11198 0.11209 0.11394 0.12215 0.12669 0.12969 0.13422 0.14349 0.15142 0.16161 0.17294 0.19056 0.19656 0.19698 0.20269 0.21630 0.22232 0.22839 0.24658 0.25602 0.26049 0.26565 0.27337 0.27939 0.28301 0.29641 0.29934 0.30809 0.31393 0.31946 0.32897 0.32932 0.34163 0.34820 0.35101 0.35534 0.36156 0.36684 0.37038 0.37663 0.38742 0.39632 0.40372 0.42154 0.42612 0.43262 0.44158 0.44741 0.45786 0.46548 0.46762 0.49276 0.49748 0.50148 0.51169 0.52318 0.53698 0.54079 0.55790 0.57159 0.60047 0.60290 0.61076 0.62384 0.63498 0.64543 0.64911 0.66742 0.67678 0.70584 0.71120 0.73706 0.75555 0.78055 0.78832 0.80146 0.81350 0.82591 0.83882 0.85017 0.88159 0.89287 0.90691 0.91865 0.93818 0.94276 0.95959 0.96788 0.99050 1.00168 1.02000 1.04057 1.06962 1.09399 1.10642 1.12970 1.14163 1.15792 1.16924 1.20443 1.21819 1.22825 1.27235 1.30453 1.32145 1.39938 1.44125 1.45507 1.50368 1.69407 1.74351 5.13728 5.15345 5.22847 7.42990 22.25531 22.38479 22.47348 22.50097 22.55555 22.56353 22.57116 22.60340 22.65614 22.67251 22.67776 22.77548 31.43294 31.50375 31.52601 41.54312 41.56354 191.67764 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 N N 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 0.156616 -0.203065 -0.206861 -0.214224 -0.603426 -0.321894 -0.367352 -0.324433 0.201892 0.202685 0.069947 0.105043 -0.683990 -0.361311 -0.369894 -0.214059 -0.213548 -0.080311 0.234477 0.242095 0.272356 0.215553 0.318300 0.259708 0.268881 0.268769 0.236651 0.235902 0.318801 0.328965 0.227728 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 N N C C C C C C C C C C C C 0.156616 -0.203065 -0.206861 -0.214224 0.044340 -0.094167 0.109220 0.163476 0.201892 0.202685 0.069947 0.105043 -0.105982 -0.092430 -0.101125 0.022592 0.022354 -0.080311 0.00000 -1.82504132e-01 1.65064055e+00 9.18635732e-02 1.90674222e+02 -3.43121873e+01 1.69144663e+02 1.47295905e+01 1.55067682e+01 1.49277797e+02 -9.2699 -0.0005 0.0007 0.0015 4.2566 7.0474 11.8841 21.3378 42.1557 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 11.6469 21.1689 42.1478 47.7414 53.3965 100.5525 139.1298 152.2876 175.4111 214.6206 234.2117 247.3197 263.2241 289.6212 328.1859 339.9056 375.2685 405.2556 410.4261 434.4107 455.5567 458.8368 518.6498 526.3248 558.8684 585.0594 587.5149 658.2482 674.0622 684.2913 696.2896 710.8181 723.5164 735.6506 785.5326 795.1291 826.7159 879.8125 900.7866 905.3709 972.5687 986.7192 996.4307 1004.0898 1004.3984 1021.1618 1043.1419 1061.5366 1072.7799 1112.3904 1166.2188 1171.5979 1190.7131 1207.4267 1255.4129 1281.0279 1283.2232 1295.7646 1309.3693 1337.1455 1348.5472 1361.4437 1414.8000 1416.7274 1447.6820 1453.5966 1456.4020 1459.0486 1612.8825 1616.4958 1619.6521 1626.9534 1640.8318 1676.7662 3007.6036 3016.5711 3037.3507 3071.3535 3084.2149 3118.8862 3136.8116 3151.0337 3162.9059 3172.8784 3370.8942 3527.6068 3675.6790 5.6371 6.1503 5.9188 5.7444 5.4869 3.9553 5.0938 3.9001 7.1172 4.1382 3.9871 3.3100 3.5883 2.8957 10.0159 1.0635 3.7969 1.3987 2.6220 4.5552 4.9408 6.8010 4.2076 5.7490 3.1320 3.9752 4.2172 4.7795 4.8513 4.0283 5.2786 2.5803 1.4341 1.5983 5.2232 1.6890 3.5250 3.6117 2.8116 1.3938 1.4139 1.7685 3.2929 1.8731 1.7500 1.9988 1.6033 2.0807 2.5874 2.3889 1.2189 2.0132 1.4721 2.4133 1.2798 2.2275 1.6810 1.2479 1.3734 2.2309 1.3037 1.8975 1.5203 2.4201 1.2117 2.4768 1.5496 1.4213 1.4751 7.6103 7.1249 8.3245 3.2162 11.7250 1.0610 1.0602 1.0586 1.1022 1.1030 1.1061 1.0862 1.0905 1.0955 1.1003 1.0769 1.0448 1.1043 0.0005 0.0016 0.0062 0.0077 0.0092 0.0236 0.0581 0.0533 0.1290 0.1123 0.1289 0.1193 0.1465 0.1431 0.6356 0.0724 0.3150 0.1353 0.2602 0.5065 0.6041 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