Gaussian 09 GINC-KIMIK2020 CBGUSER 000228174 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2911.inp" -scrdir="/scratch/" chk=000228174.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 000228174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 8 9 9 4 3 4 12 6 10 11 5 7 13 9 14 8 15 16 17 18 19 20 1.2245 1.4812 1.3997 1.0115 1.505 1.1138 1.1241 1.484 1.3406 1.0866 1.3306 1.0923 1.4859 1.0995 1.1014 1.0985 1.1013 1.081 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 10 1 1 2 4 4 7 3 3 9 5 5 8 7 7 7 16 16 17 6 6 19 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 4 12 12 6 10 11 10 11 11 2 5 5 7 13 13 9 14 14 8 15 15 16 17 18 17 18 18 19 20 20 120.7895 116.4618 122.2152 111.3442 108.7051 109.0664 112.0149 109.1167 106.44 120.2577 124.3994 115.3277 119.8543 117.701 122.4443 123.0887 114.8564 122.0376 123.9655 120.5564 115.4782 110.9386 113.5507 111.0174 107.0719 106.811 107.1145 123.0723 124.1159 112.8105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 12 12 3 3 12 12 2 2 10 10 11 11 1 1 2 2 4 4 13 13 3 3 14 14 5 5 5 15 15 15 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 6 10 11 6 10 11 1 5 1 5 9 14 9 14 9 14 7 13 7 13 8 15 8 15 19 20 19 20 16 17 18 16 17 18 -111.5706 124.567 8.8989 60.2332 -63.6293 -179.2973 -4.0739 177.2852 -175.3976 5.9615 -142.1659 39.3184 -20.2015 161.2828 97.3942 -81.1215 1.2157 -178.555 179.793 0.0222 -179.9752 0.0192 -0.2157 179.7787 -178.1902 1.3757 0.2211 179.787 120.1802 -0.4614 -121.2162 -59.8144 179.5439 58.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2728 LenP2D= 9599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.72D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00301 0.00952 0.00978 0.01081 0.01680 0.01697 0.01711 0.01947 0.02862 0.02955 0.03058 0.04954 0.05237 0.06445 0.07156 0.07442 0.09959 0.12951 0.14001 0.15948 0.16000 0.16001 0.16005 0.16014 0.16030 0.16065 0.16145 0.21685 0.21991 0.22067 0.22133 0.22320 0.25877 0.27934 0.31326 0.31994 0.32216 0.33532 0.33592 0.33747 0.33896 0.34087 0.34201 0.34568 0.35120 0.35582 0.35923 0.39435 0.45993 0.46399 0.57454 0.60223 0.82309 RFO step: Lambda=-6.31716563D-08. 1 2 3 0.00276037 0.00000392 0.00000000 0.00000216 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.40603 2.78412 2.63378 1.93046 2.86370 2.09361 2.09189 2.82469 2.57090 2.07812 2.56386 2.07848 2.84509 2.07968 2.09320 2.08585 2.09317 2.07024 2.07449 2.13548 2.06264 2.08485 1.95267 1.92905 1.83775 1.92218 1.93819 1.88126 2.12698 2.15839 1.99782 2.11175 2.06652 2.10491 2.17121 2.01485 2.09708 2.19349 2.03404 2.05565 1.93199 1.95921 1.93161 1.89084 1.85562 1.89093 2.12384 2.12110 2.03817 -2.16379 1.97052 -0.05652 0.95564 -1.19323 3.06291 -0.01052 3.12992 -3.12968 0.01076 -2.16477 0.98678 -0.01201 3.13954 2.07058 -1.06106 -0.00903 3.13321 3.13374 -0.00721 3.14049 -0.00040 -0.00177 3.14054 -3.11811 0.01026 0.01308 3.14145 2.11398 -0.00127 -2.11637 -1.02833 3.13961 1.02450 0.00010 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00020 -0.00015 -0.00001 -0.00013 0.00004 0.00010 -0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00005 -0.00004 -0.00008 -0.00007 -0.00007 0.00034 -0.00024 0.00020 0.00012 0.00002 -0.00004 -0.00013 -0.00018 -0.00014 -0.00010 0.00024 -0.00005 0.00004 0.00001 0.00007 0.00003 -0.00010 0.00005 -0.00021 0.00016 -0.00011 -0.00007 -0.00009 0.00013 0.00004 0.00011 -0.00022 -0.00012 0.00034 -0.00302 -0.00320 -0.00305 -0.00146 -0.00164 -0.00150 0.00081 0.00067 -0.00077 -0.00091 -0.00190 -0.00142 -0.00163 -0.00115 -0.00196 -0.00149 0.00011 0.00013 0.00026 0.00028 -0.00002 -0.00004 -0.00003 -0.00005 0.00072 0.00058 0.00022 0.00008 0.00019 0.00015 0.00012 0.00021 0.00017 0.00014 0.00001 0.00003 0.00006 -0.00001 -0.00002 0.00006 -0.00002 -0.00008 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00006 -0.00016 0.00011 0.00013 0.00008 0.00004 0.00002 -0.00006 -0.00022 0.00007 -0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00003 0.00009 -0.00006 0.00011 -0.00005 0.00010 0.00005 0.00007 -0.00009 -0.00004 -0.00010 0.00004 0.00005 -0.00008 -0.00107 -0.00125 -0.00104 0.00017 0.00000 0.00020 0.00035 0.00040 -0.00090 -0.00085 -0.00055 -0.00092 -0.00034 -0.00071 -0.00065 -0.00101 -0.00010 -0.00010 -0.00015 -0.00015 0.00002 0.00009 0.00001 0.00008 -0.00065 0.00010 -0.00027 0.00049 0.00013 0.00014 0.00019 0.00006 0.00007 0.00011 0.00018 -0.00017 -0.00009 -0.00003 -0.00015 0.00010 0.00009 -0.00015 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 -0.00004 -0.00002 -0.00007 -0.00009 -0.00001 0.00018 -0.00012 0.00033 0.00020 0.00006 -0.00002 -0.00019 -0.00040 -0.00007 -0.00018 0.00024 -0.00005 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00011 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00018 -0.00007 0.00026 -0.00409 -0.00444 -0.00410 -0.00129 -0.00165 -0.00130 0.00117 0.00107 -0.00167 -0.00176 -0.00245 -0.00234 -0.00197 -0.00186 -0.00261 -0.00250 0.00001 0.00003 0.00011 0.00013 0.00000 0.00005 -0.00002 0.00003 0.00006 0.00068 -0.00005 0.00057 0.00032 0.00029 0.00030 0.00027 0.00024 0.00025 2.40621 2.78395 2.63370 1.93043 2.86356 2.09371 2.09197 2.82454 2.57091 2.07810 2.56385 2.07848 2.84504 2.07968 2.09318 2.08581 2.09315 2.07017 2.07440 2.13547 2.06283 2.08473 1.95300 1.92924 1.83781 1.92216 1.93800 1.88086 2.12691 2.15821 1.99806 2.11170 2.06655 2.10494 2.17122 2.01485 2.09707 2.19348 2.03395 2.05576 1.93198 1.95919 1.93159 1.89087 1.85562 1.89094 2.12366 2.12103 2.03843 -2.16788 1.96608 -0.06062 0.95435 -1.19488 3.06161 -0.00936 3.13099 -3.13135 0.00900 -2.16722 0.98445 -0.01399 3.13768 2.06797 -1.06356 -0.00902 3.13324 3.13384 -0.00708 3.14048 -0.00035 -0.00179 3.14057 -3.11805 0.01095 0.01303 -3.14116 2.11430 -0.00098 -2.11607 -1.02806 3.13984 1.02475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000019 0.008605 0.002759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.707132e-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 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 8 9 9 4 3 4 12 6 10 11 5 7 13 9 14 8 15 16 17 18 19 20 1.2732 1.4733 1.3937 1.0216 1.5154 1.1079 1.107 1.4948 1.3605 1.0997 1.3567 1.0999 1.5056 1.1005 1.1077 1.1038 1.1077 1.0955 1.0978 -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 = -0.0001|-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 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 3 3 4 2 2 2 6 6 10 1 1 2 4 4 7 3 3 9 5 5 8 7 7 7 16 16 17 6 6 19 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 4 12 12 6 10 11 10 11 11 2 5 5 7 13 13 9 14 14 8 15 15 16 17 18 17 18 18 19 20 20 122.354 118.1807 119.4533 111.8798 110.5261 105.2951 110.1326 111.0504 107.7883 121.8668 123.6666 114.4666 120.9946 118.4029 120.6026 124.4011 115.4425 120.1539 125.6777 116.5421 117.7802 110.6946 112.2544 110.6729 108.3369 106.3193 108.3424 121.6873 121.5302 116.7784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 12 12 12 3 3 12 12 2 2 10 10 11 11 1 1 2 2 4 4 13 13 3 3 14 14 5 5 5 15 15 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 6 10 11 6 10 11 1 5 1 5 9 14 9 14 9 14 7 13 7 13 8 15 8 15 19 20 19 20 16 17 18 16 17 -123.9761 112.9026 -3.2384 54.7541 -68.3672 175.4918 -0.603 179.3311 -179.3176 0.6165 -124.0322 56.5384 -0.6884 179.8823 118.6352 -60.7942 -0.5173 179.5197 179.5499 -0.4131 179.9366 -0.0227 -0.1012 179.9395 -178.6546 0.588 0.7494 -180.0079 121.1223 -0.0726 -121.2592 -58.919 179.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.277244 0.000000 2.784420 1.481186 0.000000 1.224524 1.399680 2.505092 0.000000 2.398921 2.436876 3.824526 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0.17813 -0.56672 1.46396 -0.79812 2.12552 -1.25942 -0.06653 -0.66518 -1.79613 -1.23031 -0.80688 0.05972 -0.05648 -0.07593 0.00433 0.07594 -0.00390 0.04599 -0.01060 -0.02925 0.00197 0.00003 0.00002 -0.00001 -0.00020 -0.00004 -0.00026 -0.00007 -0.00003 -0.00038 0.00021 0.00479 -0.01310 0.06022 -0.04126 -0.06463 -0.04166 0.10984 0.08586 0.02228 0.01275 -0.13290 -0.09761 -0.02551 -0.04043 -0.00795 -0.09998 0.01356 0.01874 0.00047 -0.18118 -0.00950 -0.00202 0.00929 -0.00027 0.00202 0.00247 0.00145 -0.01197 -0.00816 -0.01434 -0.06839 0.04959 0.01886 -0.04360 -0.04983 0.02950 -0.00335 -0.03685 -0.00480 0.04107 0.12304 0.01688 0.03303 0.00922 -0.04679 0.02912 -0.06881 0.02821 0.03241 0.02950 0.01916 0.06888 0.10978 0.06348 -0.06184 0.00890 -0.02466 -0.01533 0.05286 0.00669 0.01396 0.08272 -0.05931 0.01259 0.06800 0.08668 -0.04279 -0.05624 0.03825 0.00239 0.00458 -0.00193 -0.06428 -0.00907 -0.10819 0.16639 0.23352 0.02239 -0.09851 0.09652 -0.34774 -0.02438 -0.12800 -0.38109 -0.18379 0.16942 -1.31786 0.32133 -0.04841 -0.20232 -0.06580 -0.24083 -0.04541 0.01022 0.02432 -0.00059 0.00022 -0.00035 -0.00684 0.00080 -0.00188 -0.00211 -0.00007 -0.00033 -0.00013 0.00165 0.00002 -0.00050 0.00006 0.00003 0.00136 -0.00139 -0.00103 0.00045 0.00692 -0.01384 -0.02514 -0.02459 0.04993 0.03879 0.00656 -0.00886 -0.05789 -0.04151 -0.01123 -0.02030 -0.00057 -0.05974 0.00537 0.00914 -0.00032 -0.15146 -0.00387 -0.00380 0.01956 0.00608 0.00936 -0.01514 0.01410 -0.10855 0.10591 0.23686 -0.43590 0.50901 0.23816 -0.02268 -0.29427 0.10862 0.05645 -0.55854 0.25252 0.61328 1.59581 0.17118 0.38416 0.08200 -0.49130 0.28744 -0.52565 0.28932 0.41446 0.38885 0.39714 0.69985 1.14897 0.98325 -0.78310 0.26041 -0.38711 -0.12615 0.21426 0.66315 -1.37128 0.30638 -0.25567 2.02095 -0.84556 0.84425 -0.69139 -0.74682 -0.09522 -0.15141 0.16348 -0.10377 -0.01015 0.23127 0.44891 -0.49074 -0.88270 0.24934 0.23170 0.00642 0.64453 0.02493 0.22791 0.56357 0.54598 -0.56874 3.02307 -0.77047 0.41744 1.44233 0.83889 1.14341 0.07110 -0.01668 -0.04659 0.00065 -0.04768 0.00386 0.07408 0.00195 0.02079 0.00542 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85929 0.96868 0.83182 1.30502 1.06051 1.05296 0.45442 0.25460 0.33197 1.15919 0.83113 0.82469 0.72383 0.95320 1.03416 1.11500 0.12359 0.24583 0.39505 1.17429 0.81427 0.73210 0.66373 0.79606 0.94451 0.90602 0.06978 0.20869 0.11648 1.17450 0.81415 0.79660 0.18338 0.89398 0.83321 0.78780 0.07064 0.06576 0.12671 1.17437 0.81408 0.75673 0.48852 0.91113 0.89358 0.83070 0.07778 0.17607 0.24528 1.17448 0.81417 0.76597 0.42146 0.93566 0.77807 0.87318 0.00095 0.18523 0.08784 1.17448 0.81412 0.76591 0.46943 0.91749 0.89054 0.76583 -0.02012 0.12162 0.16445 1.17418 0.81435 0.72725 0.70582 0.89965 0.92497 0.92042 0.15895 0.21480 0.20820 1.17440 0.81429 0.75434 0.57180 0.93847 0.79764 0.90461 0.11352 0.27474 0.25054 0.50997 0.26900 0.49434 0.24164 0.50195 0.21094 0.51977 0.25537 0.51580 0.23898 0.50964 0.22930 0.50760 0.25880 0.51308 0.25961 0.50779 0.25919 0.51941 0.25905 0.51976 0.25705 0.4188 -2.7699 1.8883 3.3784 -43.0188 -56.2202 -56.0512 0.3662 2.1838 1.6799 8.7446 -4.4568 -4.2878 0.3662 2.1838 1.6799 12.6910 -9.5653 0.9702 -0.1402 -1.0926 -0.1667 -8.6760 -1.6521 5.1620 -4.6719 -2217.9693 -165.2415 -185.3278 59.5070 10.1549 32.4308 20.4210 12.1436 27.7717 -448.7795 -424.2018 -59.0744 21.6189 13.0494 2.8868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.331803 0.000000 2.859052 1.473295 0.000000 1.273217 1.393739 2.512139 0.000000 2.442428 2.429500 3.825356 1.494760 0.000000 4.003847 2.476104 1.515407 3.600597 4.753910 0.000000 2.903131 3.689890 4.986256 2.485871 1.360461 5.956111 0.000000 4.407674 4.980084 6.362215 3.914243 2.550830 7.253904 1.505556 0.000000 5.281733 3.584667 2.541733 4.839090 5.932818 1.356735 7.193612 8.445590 0.000000 3.542661 2.131354 1.107891 3.195808 4.421620 2.163243 5.593279 6.930353 2.664479 0.000000 2.327852 2.063114 1.106979 2.514353 3.993053 2.174156 4.941227 6.409838 3.257137 1.789460 0.000000 3.237276 1.021557 2.153070 2.094344 2.558876 2.771208 3.917082 4.992707 3.657025 2.587226 2.986692 0.000000 3.395143 2.612525 4.085516 2.237728 1.099696 4.840878 2.140898 2.811995 5.879668 4.594495 4.518990 2.289978 0.000000 4.008055 2.791843 2.222232 3.655100 4.702621 1.099886 5.808862 7.064857 2.132996 3.122198 2.596769 3.094080 4.830586 0.000000 2.531747 4.009039 5.096229 2.638716 2.097635 6.138660 1.100520 2.241057 7.431834 5.728084 4.808937 4.477125 3.089832 5.969498 0.000000 4.897500 5.645101 6.986333 4.535410 3.273726 8.018564 2.161553 1.107676 9.196142 7.442848 6.979234 5.702116 3.584273 7.921550 2.605339 0.000000 4.959456 5.025872 6.480515 4.206981 2.718321 7.270391 2.178018 1.103785 8.368668 7.001781 6.710993 4.812353 2.522497 7.110329 3.149219 1.792925 0.000000 4.892637 5.648372 6.985312 4.534991 3.274177 7.757165 2.161265 1.107658 8.994832 7.666780 6.957808 5.705090 3.586175 7.422220 2.603727 1.772952 1.792973 0.000000 6.144428 4.483222 3.540906 5.700280 6.723809 2.145318 7.972525 9.177197 1.095521 3.757608 4.179197 4.475344 6.616565 2.484796 8.231782 9.994364 9.060111 9.650657 0.000000 5.660554 3.908501 2.804721 5.212924 6.314345 2.145594 7.598057 8.850101 1.097772 2.465526 3.559337 3.943458 6.231471 3.118760 7.845622 9.510978 8.752035 9.501988 1.867871 0.000000 5.3486620 0.5670287 0.5313969 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2723 LenP2D= 9553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.68D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.515886686005 -402.470136634767 0.045750051238 -402.652183737077 -0.182047102310 -402.690089149613 -0.037905412536 -402.747126647765 -0.057037498151 -402.750416373827 -0.003289726062 -402.750756688254 -0.000340314428 -402.750793929605 -0.000037241350 -402.750798770264 -0.000004840660 -402.750823128835 -0.000024358570 -402.750823156084 -0.000000027250 -402.750823195496 -0.000000039412 -402.750823226389 -0.000000030892 -402.750823227097 -0.000000000709 -402.750823227315 -0.000000000217 -402.750823227326 -0.000000000012 -402.750823227329 -0.000000000002 -402.750823227 17 4.011162376699e+02 -1.757816286811e+03 5.443757519539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038410. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64758605e-01 -1.08975579e+00 7.42928457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002058759 0.058023776 -0.034485571 -0.006808100 0.010060006 -0.006294561 0.006806833 -0.000157683 -0.010935528 -0.007997783 -0.049953117 0.026075071 -0.017823127 -0.000566081 -0.001860829 0.017521934 -0.000294083 -0.004857121 0.016124991 0.006326440 -0.000888249 0.010614563 -0.004574077 0.004253405 -0.024298684 -0.001918735 0.007979378 -0.001383909 0.003760133 0.003409331 0.006006966 -0.009529130 0.007182998 0.003508142 -0.007186017 0.004618949 0.002273041 -0.006525795 0.004400038 0.000498616 0.003197717 0.003700243 -0.006123534 -0.000590818 -0.000687368 0.003405677 0.000978601 -0.003084091 -0.002608188 -0.003277720 0.001548832 0.002662259 0.003668161 0.001338440 -0.003150892 0.005097863 0.010253077 -0.001287565 -0.006539442 -0.011666446 0.058023776 0.013367839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.759521013176 -402.759596445702 -0.000075432525 -402.759596449822 -0.000000004120 -402.759662154341 -0.000065704519 -402.759660286823 0.000001867519 -402.759662391316 -0.000002104494 -402.759662417725 -0.000000026409 -402.759662433943 -0.000000016218 -402.759662434127 -0.000000000184 -402.759662434155 -0.000000000028 -402.759662434152 0.000000000003 -402.759662434 11 4.007004429051e+02 -1.747624413687e+03 5.395021609108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21037234. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.722664 -14.024775 -9.995315 -9.934746 -9.918572 -9.913345 -9.909070 -9.901482 -9.901220 -0.935472 -0.839074 -0.730209 -0.712360 -0.653690 -0.617518 -0.543382 -0.517764 -0.501025 -0.465454 -0.431927 -0.403708 -0.400304 -0.382945 -0.375253 -0.359836 -0.348883 -0.335004 -0.331221 -0.314183 -0.313436 -0.242834 -0.228718 -0.211459 -0.197508 -0.065644 -0.033666 0.043804 0.059953 0.096294 0.109607 0.112791 0.118493 0.127088 0.132778 0.151213 0.158012 0.159699 0.164739 0.168108 0.199640 0.218886 0.237675 0.242926 0.246786 0.249093 0.269961 0.272551 0.288281 0.302967 0.307360 0.326641 0.329742 0.342784 0.354713 0.362725 0.378283 0.390211 0.396631 0.411953 0.445444 0.459141 0.467096 0.482679 0.532235 0.545610 0.567612 0.594684 0.603288 0.639370 0.730662 0.761613 0.782438 0.799561 0.824351 0.863371 0.871658 0.899210 0.919679 0.943078 0.971586 1.033221 1.050366 1.056782 1.070881 1.117806 1.154808 1.178375 1.218715 1.290419 1.318901 1.336878 1.430230 1.694754 22.328058 22.388587 22.507676 22.587535 22.608529 22.676521 22.708657 31.489393 41.565740 29.117936 22.045794 15.958562 15.958062 15.956927 15.957190 15.954916 15.957134 15.956631 2.433569 2.104105 1.546927 1.559744 1.519512 1.557095 1.637899 1.370237 1.329229 1.159619 1.340060 1.239524 1.148364 1.214970 0.951002 1.594314 1.351608 1.663351 1.388348 1.204755 1.416365 1.173670 1.323258 1.957437 2.302108 1.640796 1.378874 1.929020 1.208327 1.146622 1.174701 1.054008 1.120838 1.191857 1.315105 1.325838 1.053977 0.973463 1.368784 1.387268 1.429561 0.780869 1.151279 1.286471 1.746066 1.359957 1.365044 1.478687 1.475747 1.201612 1.268165 1.309418 1.616577 1.423495 1.963987 1.994135 1.747586 1.847651 1.769622 2.018134 1.710792 2.635660 2.186228 1.751925 2.762546 2.179601 2.950157 2.908794 2.210520 1.991459 2.445785 2.493875 2.723596 2.685608 2.821588 3.031977 2.854706 3.003345 2.846469 3.043268 2.777456 2.621608 2.517141 2.531138 2.689496 2.630000 2.711976 2.607469 2.635562 2.784451 2.798604 2.760755 3.577277 5.147867 57.408204 57.398195 57.398979 57.396819 57.388766 57.393356 57.393156 80.074099 105.845393 4.007004429051D+02 PT734.900S Sun Jan 7 01:11:45 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.251695 -0.405669 -0.425917 0.253277 -0.368235 -0.037025 -0.063758 -0.748596 -0.594335 0.221028 0.264016 0.287112 0.224855 0.245214 0.261067 0.233597 0.227308 0.233027 0.221537 0.223193 0.00000 -9.91334 -9.90907 -9.90148 -9.90122 -0.93547 -0.83907 -0.73021 -0.71236 -0.65369 -0.61752 -0.54338 -0.51776 -0.50102 -0.46545 -0.43193 -0.40371 -0.40030 -0.38294 -0.37525 -0.35984 -0.34888 -0.33500 -0.33122 -0.31418 -0.31344 -0.24283 -0.22872 -0.21146 -0.19751 -0.06564 -0.03367 0.04380 0.05995 0.09629 0.10961 0.11279 0.11849 0.12709 0.13278 0.15121 0.15801 0.15970 0.16474 0.16811 0.19964 0.21889 0.23768 0.24293 0.24679 0.24909 0.26996 0.27255 0.28828 0.30297 0.30736 0.32664 0.32974 0.34278 0.35471 0.36272 0.37828 0.39021 0.39663 0.41195 0.44544 0.45914 0.46710 0.48268 0.53224 0.54561 0.56761 0.59468 0.60329 0.63937 0.73066 0.76161 0.78244 0.79956 0.82435 0.86337 0.87166 0.89921 0.91968 0.94308 0.97159 1.03322 1.05037 1.05678 1.07088 1.11781 1.15481 1.17838 1.21872 1.29042 1.31890 1.33688 1.43023 1.69475 22.32806 22.38859 22.50768 22.58753 22.60853 22.67652 22.70866 31.48939 41.56574 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 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 -18.72266 -14.02477 -9.99531 -9.93475 -9.91857 -9.91334 -9.90907 -9.90148 -9.90122 -0.93547 -0.83907 -0.73021 -0.71236 -0.65369 -0.61752 -0.54338 -0.51776 -0.50102 -0.46545 -0.43193 -0.40371 -0.40030 -0.38294 -0.37525 -0.35984 -0.34888 -0.33500 -0.33122 -0.31418 -0.31344 -0.24283 -0.22872 -0.21146 -0.19751 -0.06564 -0.03367 0.04380 0.05995 0.09629 0.10961 0.11279 0.11849 0.12709 0.13278 0.15121 0.15801 0.15970 0.16474 0.16811 0.19964 0.21889 0.23768 0.24293 0.24679 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13251 0.85922 0.97192 0.85560 1.30142 1.03335 1.04406 0.47071 0.28394 0.33661 1.15919 0.83113 0.82598 0.71713 0.95508 1.04281 1.10220 0.10817 0.26556 0.37762 1.17427 0.81426 0.73340 0.66151 0.80046 0.95337 0.90161 0.06014 0.20888 0.11373 1.17456 0.81418 0.79555 0.20218 0.88203 0.81671 0.78574 0.07301 0.07391 0.12010 1.17440 0.81411 0.75575 0.50098 0.90818 0.87114 0.83438 0.06487 0.19584 0.23557 1.17451 0.81419 0.76455 0.43999 0.89387 0.81858 0.85360 0.01709 0.16289 0.10585 1.17452 0.81414 0.76595 0.48352 0.91169 0.85935 0.78318 -0.02235 0.13507 0.16029 1.17421 0.81437 0.72608 0.71422 0.89264 0.91966 0.91666 0.16448 0.20981 0.20651 1.17447 0.81432 0.75608 0.58592 0.90313 0.82407 0.87884 0.13658 0.24398 0.25323 0.51253 0.26796 0.50121 0.23738 0.49705 0.20988 0.51474 0.27284 0.51353 0.24802 0.50861 0.23425 0.50504 0.26168 0.51043 0.26513 0.50503 0.26176 0.51241 0.26812 0.51214 0.27144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.289342 -0.384884 -0.421632 0.262026 -0.355221 -0.045135 -0.065359 -0.738647 -0.570619 0.219508 0.261415 0.293068 0.212421 0.238448 0.257134 0.233282 0.224443 0.233209 0.219462 0.216425 0.00000 6.63626355e-02 -1.14827175e+00 8.66166735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1687 -2.9186 2.2016 3.6597 -43.0351 -56.6224 -56.9123 -0.0603 1.6846 2.2875 9.1548 -4.4325 -4.7224 -0.0603 1.6846 2.2875 19.7496 -11.7420 4.0584 -4.2412 -6.9204 4.9558 -9.2554 -4.4657 6.6134 -4.6199 -2285.7939 -176.3212 -202.0199 74.3352 -4.8268 28.2448 36.7139 21.9970 41.7498 -451.8482 -433.3328 -63.3713 26.6237 16.5475 1.0449 0 -402.7596624 4.268E-9 3.661E-5 6.8064021,-3.2954318,-3.5109703,-0.0448608,1.2524288,1.7007311 C01 [X(C7H11N1O1)] 0.0663626 -1.1482718 0.8661667 @ 0.000015854 0.000086564 -0.000059897 -0.000029171 0.000065986 0.000009346 0.000049685 -0.000044420 0.000089109 0.000002943 -0.000154888 0.000114766 -0.000019237 0.000025585 -0.000023210 -0.000019469 0.000010639 -0.000014852 0.000023716 0.000005949 0.000000041 -0.000024695 0.000002012 -0.000003829 -0.000041131 -0.000009286 -0.000034966 -0.000009138 0.000004533 -0.000030162 -0.000020083 0.000025804 -0.000009596 0.000013971 -0.000005479 -0.000039520 0.000002246 0.000007897 -0.000014065 0.000004841 -0.000027540 0.000005148 -0.000006909 0.000005088 0.000009987 -0.000001094 0.000008170 0.000005589 0.000005139 0.000005001 -0.000012676 -0.000002549 -0.000011343 0.000003819 0.000028449 -0.000011279 -0.000009548 0.000026631 0.000011007 0.000014515 114.081 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000228174 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14883.inp" -scrdir="/scratch/" chk=000228174-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 000228174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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| 0.000158 0.000049 0.040338 0.014638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.083864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 404.6621601267 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.331803 0.000000 2.859052 1.473295 0.000000 1.273217 1.393739 2.512138 0.000000 2.442428 2.429500 3.825356 1.494760 0.000000 4.003847 2.476104 1.515407 3.600597 4.753910 0.000000 2.903132 3.689891 4.986256 2.485872 1.360461 5.956111 0.000000 4.407674 4.980084 6.362214 3.914243 2.550830 7.253904 1.505556 0.000000 5.281733 3.584667 2.541733 4.839089 5.932818 1.356736 7.193612 8.445589 0.000000 3.542660 2.131353 1.107890 3.195807 4.421620 2.163243 5.593279 6.930353 2.664479 0.000000 2.327852 2.063114 1.106980 2.514353 3.993053 2.174157 4.941227 6.409838 3.257137 1.789460 0.000000 3.237275 1.021556 2.153070 2.094343 2.558875 2.771208 3.917082 4.992706 3.657025 2.587226 2.986693 0.000000 3.395142 2.612525 4.085515 2.237728 1.099695 4.840878 2.140899 2.811995 5.879667 4.594494 4.518990 2.289977 0.000000 4.008054 2.791843 2.222232 3.655099 4.702621 1.099885 5.808862 7.064856 2.132996 3.122197 2.596769 3.094080 4.830586 0.000000 2.531746 4.009039 5.096228 2.638716 2.097635 6.138659 1.100520 2.241057 7.431834 5.728083 4.808936 4.477124 3.089832 5.969497 0.000000 4.897499 5.645101 6.986332 4.535410 3.273726 8.018564 2.161553 1.107676 9.196142 7.442847 6.979234 5.702116 3.584274 7.921550 2.605339 0.000000 4.959456 5.025873 6.480515 4.206982 2.718321 7.270391 2.178018 1.103785 8.368668 7.001781 6.710994 4.812354 2.522498 7.110329 3.149219 1.792926 0.000000 4.892637 5.648372 6.985311 4.534991 3.274177 7.757165 2.161265 1.107657 8.994832 7.666780 6.957807 5.705089 3.586176 7.422220 2.603727 1.772952 1.792972 0.000000 6.144427 4.483222 3.540906 5.700279 6.723809 2.145318 7.972525 9.177196 1.095521 3.757608 4.179197 4.475344 6.616564 2.484796 8.231781 9.994364 9.060111 9.650657 0.000000 5.660554 3.908501 2.804721 5.212924 6.314344 2.145595 7.598058 8.850101 1.097772 2.465526 3.559338 3.943458 6.231471 3.118760 7.845621 9.510978 8.752036 9.501988 1.867871 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:8,9,7,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:20O1NCC3C3C3C3CC3HHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s5;s7;s6;s3;s3;s2;s5;s6;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 5.3486619 0.5670287 0.5313970 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= 2926 NPrTT= 14757 LenC2= 2723 LenP2D= 9553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.68D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.533205045195 -402.434385401321 0.098819643874 -402.657733183007 -0.223347781686 -402.706398979345 -0.048665796338 -402.753826272895 -0.047427293550 -402.759220562323 -0.005394289428 -402.759619571443 -0.000399009120 -402.759684219185 -0.000064647742 -402.759692469877 -0.000008250692 -402.759649157116 0.000043312760 -402.759648868494 0.000000288623 -402.759649333836 -0.000000465342 -402.759649329623 0.000000004213 -402.759649357657 -0.000000028033 -402.759649357952 -0.000000000295 -402.759649357958 -0.000000000006 -402.759649357977 -0.000000000020 -402.759649358 17 4.007005183111e+02 -1.747624694754e+03 5.395023669587e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21037422. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21031018. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 2.67D+02 1.08D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 5.09D+01 2.13D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.06D-01 3.96D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 2.64D-05 6.74D-04. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 1.88D-09 9.74D-06. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 9.72D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.285 11.516 71.168 9.098 3.056 56.728 238.219 39.693 138.443 27.273 15.915 89.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.200S Sun Jan 7 01:13:51 2018 -18.72266 -14.02476 -9.99531 -9.93474 -9.91856 -9.91334 -9.90906 -9.90148 -9.90122 -0.93547 -0.83907 -0.73021 -0.71236 -0.65369 -0.61752 -0.54338 -0.51776 -0.50102 -0.46545 -0.43192 -0.40371 -0.40030 -0.38294 -0.37525 -0.35983 -0.34888 -0.33500 -0.33122 -0.31418 -0.31343 -0.24283 -0.22871 -0.21145 -0.19750 -0.06564 -0.03367 0.04382 0.05996 0.09630 0.10960 0.11280 0.11850 0.12709 0.13278 0.15122 0.15802 0.15971 0.16474 0.16810 0.19964 0.21888 0.23769 0.24295 0.24681 0.24911 0.26996 0.27255 0.28830 0.30299 0.30735 0.32667 0.32976 0.34279 0.35472 0.36272 0.37829 0.39021 0.39666 0.41198 0.44549 0.45915 0.46708 0.48267 0.53222 0.54561 0.56761 0.59469 0.60330 0.63934 0.73066 0.76159 0.78245 0.79959 0.82438 0.86339 0.87167 0.89921 0.91969 0.94308 0.97162 1.03323 1.05036 1.05679 1.07089 1.11781 1.15481 1.17838 1.21875 1.29044 1.31894 1.33692 1.43022 1.69475 22.32807 22.38859 22.50768 22.58754 22.60853 22.67652 22.70866 31.48940 41.56574 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 O N C C C C C C C H H H H H H H H H H H -0.289371 -0.384897 -0.421723 0.262117 -0.355183 -0.045140 -0.065405 -0.738625 -0.570625 0.219526 0.261452 0.293070 0.212394 0.238440 0.257133 0.233281 0.224434 0.233212 0.219466 0.216444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.289371 -0.091826 0.059256 0.262117 -0.142790 0.193299 0.191728 -0.047699 -0.134714 0.00000 7.58811250e-02 -1.40775152e+00 -2.92895721e-01 1.52285413e+02 1.15161357e+01 7.11678737e+01 9.09777888e+00 3.05596549e+00 5.67277849e+01 -11.4593 -4.3284 -0.0005 0.0004 0.0004 7.4193 38.4477 63.6581 82.1020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3531 63.6412 82.0860 126.5770 151.7067 199.1266 209.7790 264.0233 332.1586 362.3672 390.3685 483.0931 564.0462 654.6073 670.9645 704.1186 836.0104 882.4598 904.4445 948.0995 953.3801 978.7886 997.5804 1015.4954 1053.8389 1065.0258 1117.4102 1142.2674 1196.4547 1240.6941 1279.4567 1284.7933 1311.7805 1338.3207 1394.4512 1426.6437 1458.1994 1464.1202 1467.2342 1479.0950 1594.0138 1656.1201 1677.2772 2968.4619 2979.5286 3041.3555 3042.0064 3080.0500 3086.4447 3092.8148 3105.7550 3110.3034 3197.9818 3548.4854 3.1684 3.9120 2.3457 1.6011 2.7740 1.4585 2.7657 4.2955 3.5462 2.7007 3.1694 2.0179 1.1711 1.7194 2.8874 4.3069 2.0590 1.9248 1.6759 1.5569 1.7304 1.0711 1.4228 1.8008 1.5892 2.7144 2.4600 1.9824 1.7822 1.2251 1.2465 1.3472 1.3816 1.4081 1.2329 1.1999 1.0472 1.1868 1.0771 1.6861 6.6793 4.6015 5.8615 1.0369 1.0602 1.1002 1.0959 1.0976 1.0602 1.0935 1.0947 1.0900 1.1141 1.0777 0.0027 0.0093 0.0093 0.0151 0.0376 0.0341 0.0717 0.1764 0.2305 0.2089 0.2846 0.2775 0.2195 0.4341 0.7659 1.2581 0.8479 0.8831 0.8077 0.8246 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