Gaussian 09 GINC-KIMIK2068 CBGUSER 000052733 EM64L-G09RevD.01 18-May-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 146.14600000000002 0 1 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24680.inp" -scrdir="/scratch/" chk=000052733.chk nprocshared=4 mem=3GB #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 000052733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 6 10 5 19 4 7 5 11 12 13 14 7 8 15 9 16 10 17 18 1.7002 1.7123 1.4217 0.9725 1.4654 1.2883 1.5177 1.0971 1.0964 1.0944 1.0943 1.4527 1.3617 1.1064 1.4247 1.0826 1.3773 1.0823 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 4 3 3 3 5 5 11 2 2 2 4 4 13 1 1 7 3 3 6 6 6 9 8 8 10 1 1 9 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 19 7 5 11 12 11 12 12 4 13 14 13 14 14 7 8 8 6 15 15 9 16 16 10 17 17 9 18 18 91.0452 107.5638 112.8704 109.1447 109.5498 110.662 109.377 109.2073 108.8812 109.3456 107.9269 108.7288 111.0762 111.1393 108.5384 118.3557 113.6282 128.0162 121.9286 120.7465 117.3249 111.216 124.71 124.074 112.0666 124.5797 123.3537 112.0441 120.3411 127.6148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 19 19 19 7 7 7 4 4 3 3 3 11 11 11 12 12 12 1 1 8 8 1 1 7 7 6 6 16 16 8 8 17 17 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 10 10 5 5 5 4 4 4 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 8 9 18 4 13 14 5 11 12 6 15 2 13 14 2 13 14 2 13 14 3 15 3 15 9 16 9 16 10 17 10 17 1 18 1 18 179.9808 -0.0073 0.0055 179.9985 60.3641 -178.6947 -61.1442 178.8319 -61.4346 58.6264 179.9674 0.0203 60.2879 -58.7192 -179.672 -59.5523 -178.5593 60.4878 -178.6163 62.3767 -58.5761 -179.9887 -0.0399 -0.0025 179.9463 0.0071 179.9958 -179.9796 0.009 -0.0029 179.9992 -179.9916 0.0105 -0.0025 -179.9949 179.9954 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3135 LenP2D= 10767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.70D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00326 0.00466 0.01325 0.01878 0.02006 0.02112 0.02206 0.02293 0.03391 0.04271 0.04911 0.05018 0.05207 0.05949 0.06345 0.11198 0.11628 0.12630 0.13740 0.14111 0.15156 0.16005 0.16152 0.16722 0.18540 0.22024 0.22234 0.22310 0.22865 0.24016 0.25618 0.27104 0.30668 0.32746 0.33147 0.34132 0.34235 0.34392 0.34780 0.35691 0.35760 0.35951 0.37117 0.38482 0.41517 0.44532 0.47154 0.52356 0.53031 0.73395 RFO step: Lambda=-8.83154652D-08. 1 2 0.00074145 0.00000084 0.00000065 0.00000006 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 D35 D36 D37 3.43009 3.38072 2.77294 1.87304 2.77663 2.47267 2.92396 2.11535 2.09329 2.08122 2.09997 2.75697 2.63569 2.10322 2.71412 2.06330 2.62666 2.06472 2.05687 1.57495 1.90164 2.06568 1.93084 1.98360 1.88389 1.89695 1.88149 1.88389 1.96909 1.83020 1.93967 1.91296 1.90562 1.90429 2.08960 1.93097 2.26261 2.11969 2.13396 2.02953 1.98597 2.11631 2.18091 1.98157 2.15877 2.14284 1.95131 2.07802 2.25385 -3.13804 0.00176 -0.00132 -3.13941 1.08796 -3.11430 -1.05909 -1.83634 0.30327 2.39215 3.10354 -0.04331 1.23400 -0.79830 -2.88330 -0.95535 -2.98764 1.21054 -2.99302 1.25787 -0.82713 3.11923 -0.01741 -0.02018 3.12636 -0.00180 3.13858 3.13777 -0.00503 0.00084 3.14057 -3.13950 0.00024 0.00056 3.13822 -3.13919 -0.00154 0.00002 -0.00006 -0.00007 0.00000 -0.00002 -0.00002 0.00009 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00027 -0.00002 -0.00001 -0.00019 -0.00003 0.00028 0.00007 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00008 0.00014 -0.00001 0.00009 0.00000 0.00000 0.00008 0.00011 0.00018 -0.00005 0.00006 -0.00010 -0.00016 0.00001 0.00024 0.00003 0.00009 0.00007 -0.00006 -0.00007 -0.00005 -0.00012 0.00005 0.00006 0.00010 -0.00010 -0.00001 -0.00008 0.00036 -0.00028 -0.00007 -0.00003 0.00010 0.00002 0.00022 -0.00024 0.00002 -0.00019 0.00026 0.00013 0.00143 0.00143 0.00146 0.00086 0.00066 0.00093 -0.00012 -0.00022 -0.00028 -0.00038 -0.00023 -0.00021 -0.00031 -0.00016 -0.00042 -0.00051 -0.00037 -0.00060 -0.00050 -0.00033 -0.00023 0.00008 0.00010 -0.00016 -0.00014 0.00012 -0.00006 0.00010 -0.00009 -0.00027 -0.00012 -0.00009 0.00006 0.00019 -0.00006 -0.00017 -0.00001 0.00002 -0.00001 0.00015 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00017 0.00000 0.00009 0.00006 0.00018 -0.00004 -0.00017 -0.00013 -0.00006 -0.00019 0.00008 0.00010 -0.00002 0.00009 -0.00002 -0.00008 0.00011 -0.00002 0.00010 -0.00009 0.00004 0.00005 -0.00009 0.00002 -0.00004 0.00002 0.00001 0.00015 -0.00016 -0.00005 -0.00007 -0.00019 -0.00010 0.00091 0.00088 0.00092 0.00101 0.00106 0.00106 -0.00082 -0.00068 -0.00009 0.00011 -0.00004 -0.00020 0.00001 -0.00015 0.00007 0.00027 0.00012 -0.00042 -0.00055 -0.00040 -0.00053 0.00031 0.00006 0.00029 0.00004 -0.00047 -0.00010 -0.00021 0.00016 0.00040 0.00030 0.00004 -0.00006 -0.00005 -0.00033 -0.00018 -0.00002 -0.00017 -0.00005 0.00044 0.00003 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00007 0.00015 -0.00001 0.00010 0.00000 0.00001 0.00010 -0.00006 0.00018 0.00004 0.00012 0.00008 -0.00020 -0.00016 0.00011 -0.00003 -0.00010 0.00015 0.00004 -0.00009 0.00003 -0.00014 -0.00003 0.00017 0.00008 0.00001 -0.00009 -0.00004 0.00041 -0.00037 -0.00005 -0.00007 0.00012 0.00003 0.00037 -0.00040 -0.00003 -0.00027 0.00008 0.00003 0.00234 0.00231 0.00237 0.00187 0.00172 0.00199 -0.00094 -0.00090 -0.00037 -0.00026 -0.00027 -0.00041 -0.00030 -0.00031 -0.00035 -0.00024 -0.00025 -0.00102 -0.00105 -0.00073 -0.00077 0.00039 0.00016 0.00012 -0.00010 -0.00035 -0.00017 -0.00011 0.00007 0.00013 0.00018 -0.00005 0.00000 3.43004 3.38040 2.77275 1.87302 2.77646 2.47262 2.92439 2.11538 2.09326 2.08122 2.09999 2.75700 2.63571 2.10328 2.71427 2.06329 2.62676 2.06472 2.05688 1.57505 1.90158 2.06587 1.93089 1.98372 1.88397 1.89675 1.88133 1.88400 1.96907 1.83011 1.93981 1.91300 1.90553 1.90432 2.08946 1.93094 2.26278 2.11977 2.13397 2.02944 1.98593 2.11672 2.18054 1.98152 2.15870 2.14296 1.95134 2.07839 2.25345 -3.13807 0.00150 -0.00124 -3.13938 1.09029 -3.11199 -1.05672 -1.83447 0.30499 2.39414 3.10260 -0.04421 1.23363 -0.79856 -2.88357 -0.95576 -2.98795 1.21023 -2.99337 1.25763 -0.82738 3.11821 -0.01846 -0.02091 3.12560 -0.00141 3.13874 3.13789 -0.00514 0.00049 3.14040 -3.13960 0.00031 0.00069 3.13839 -3.13924 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000020 0.003317 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663842e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 6 10 5 19 4 7 5 11 12 13 14 7 8 15 9 16 10 17 18 1.8151 1.789 1.4674 0.9912 1.4693 1.3085 1.5473 1.1194 1.1077 1.1013 1.1113 1.4589 1.3947 1.113 1.4362 1.0919 1.39 1.0926 1.0884 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 6 5 4 3 3 3 5 5 11 2 2 2 4 4 13 1 1 7 3 3 6 6 6 9 8 8 10 1 1 9 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 19 7 5 11 12 11 12 12 4 13 14 13 14 14 7 8 8 6 15 15 9 16 16 10 17 17 9 18 18 90.2382 108.9559 118.355 110.6292 113.652 107.9392 108.6873 107.8014 107.9388 112.8207 104.863 111.1349 109.6046 109.184 109.1077 119.7254 110.6366 129.6379 121.449 122.267 116.2834 113.7877 121.2554 124.9568 113.5356 123.6885 122.7758 111.8017 119.0619 129.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 19 19 19 7 7 7 4 4 3 3 3 11 11 11 12 12 12 1 1 8 8 1 1 7 7 6 6 16 16 8 8 17 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 6 6 10 10 5 5 5 4 4 4 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 8 9 18 4 13 14 5 11 12 6 15 2 13 14 2 13 14 2 13 14 3 15 3 15 9 16 9 16 10 17 10 17 1 18 1 -179.7965 0.1009 -0.0754 -179.8749 62.3353 -178.4362 -60.6813 -105.2143 17.376 137.0603 177.8196 -2.4813 70.703 -45.739 -165.2006 -54.7374 -171.1793 69.359 -171.4872 72.0708 -47.3908 178.7188 -0.9973 -1.1565 179.1274 -0.1034 179.8273 179.7809 -0.2884 0.0479 179.9415 -179.8799 0.0138 0.0323 179.8065 -179.8624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.14600000000002 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 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6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74101 1.22740 0.97701 1.00735 1.09233 0.82532 1.79243 1.80117 1.80541 0.21083 0.20914 0.20937 0.63526 0.75248 0.79522 0.25836 0.51387 0.80430 1.13230 0.85954 0.94668 0.89087 1.35988 1.13040 0.97247 0.53337 0.39381 0.18036 1.15983 0.83025 0.89252 0.76085 0.92304 1.13298 0.84203 -0.06923 0.25761 0.24746 1.17428 0.81415 0.73975 0.62188 0.84321 0.88749 0.93977 0.03458 0.15666 0.24467 1.17434 0.81421 0.74595 0.58123 0.92820 0.82671 0.86260 0.14768 0.11939 0.14329 1.17426 0.81391 0.75298 0.59248 0.89805 0.91277 0.85867 -0.09725 -0.04819 0.28308 1.17440 0.81404 0.77140 0.46997 0.90857 0.92961 0.76435 -0.07822 0.25265 0.21173 1.17434 0.81408 0.75351 0.52279 0.92593 0.92784 0.78504 0.10413 0.08386 0.19582 1.17439 0.81419 0.75933 0.44798 0.91075 0.92696 0.78809 0.00984 0.08987 0.23080 1.17433 0.81418 0.76144 0.60576 0.94753 0.86672 0.83750 0.19307 0.05060 0.30321 0.51797 0.27218 0.51639 0.26759 0.51745 0.25345 0.52361 0.29463 0.51768 0.28496 0.51069 0.19354 0.51558 0.22953 0.51076 0.21463 0.50173 0.16918 0.6101 2.8150 0.5424 2.9310 -57.3556 -66.1444 -65.7413 -11.7852 -1.8245 1.5150 5.7249 -3.0639 -2.6609 -11.7852 -1.8245 1.5150 -6.5729 -30.3857 -0.4482 2.9847 17.4980 8.0460 -33.7571 -10.2931 -5.5664 -0.2391 -2553.9204 -419.3163 -113.2137 -170.4089 -35.7628 -89.7947 -3.1565 -33.8335 -13.4807 -568.4286 -456.6741 -92.9326 11.9191 -2.5084 -6.5036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.696400 0.000000 4.062074 3.070731 0.000000 5.211419 2.511670 1.469330 0.000000 6.037222 1.467375 2.480932 1.547292 0.000000 1.815125 4.566084 2.415070 3.754518 4.600056 0.000000 2.837123 3.439482 1.308480 2.386891 3.353515 1.458927 0.000000 2.650376 5.350824 3.031742 4.497989 5.229485 1.394745 2.582626 0.000000 2.641896 6.575942 4.434348 5.890279 6.601422 2.371519 3.792117 1.436249 0.000000 1.789003 6.841693 4.942900 6.308351 7.070986 2.553861 3.977517 2.364146 1.389970 0.000000 5.172373 2.724644 2.175240 1.119395 2.181067 4.019383 2.564081 5.018622 6.322371 6.513996 0.000000 5.981437 3.433730 2.094900 1.107720 2.160819 4.439662 3.182412 5.001485 6.415540 6.956836 1.801087 0.000000 6.245837 2.048217 2.627290 2.179582 1.101332 4.663676 3.650701 5.005662 6.371628 7.025394 3.090765 2.569473 0.000000 7.047926 2.136347 3.418883 2.181521 1.111258 5.639966 4.325074 6.286904 7.676405 8.141633 2.568906 2.404704 1.802520 0.000000 2.909922 3.399947 2.122680 2.624633 3.562828 2.192078 1.112974 3.516692 4.544944 4.419437 2.313872 3.519161 4.135157 4.411881 0.000000 3.700366 5.265562 2.851403 4.275849 4.916905 2.172034 2.898203 1.091851 2.247653 3.399042 5.003950 4.614209 4.511661 5.930757 3.975321 0.000000 3.695338 7.409191 5.251528 6.720032 7.370821 3.400169 4.768943 2.235497 1.092602 2.184052 7.248793 7.160456 7.014052 8.439189 5.590482 2.667915 0.000000 2.505397 7.807400 6.017914 7.362965 8.114524 3.613929 5.006823 3.419806 2.241992 1.088450 7.513441 8.024252 8.080563 9.185958 5.344251 4.415304 2.669479 0.000000 5.759402 0.991171 3.456530 2.716762 2.020030 4.840681 3.617068 5.818227 7.003832 7.102490 2.508002 3.658918 2.880873 2.407854 3.267086 5.863206 7.916454 8.029473 0.000000 2.7628604 0.4855061 0.4573086 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3141 LenP2D= 10741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.01D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.215131262007 -799.218097878895 -0.002966616888 -799.458003473166 -0.239905594270 -799.463237811973 -0.005234338807 -799.493725256754 -0.030487444781 -799.498118728934 -0.004393472180 -799.498310814990 -0.000192086057 -799.498325217081 -0.000014402091 -799.498328185499 -0.000002968418 -799.498297014507 0.000031170992 -799.498296913847 0.000000100660 -799.498297090076 -0.000000176229 -799.498297145243 -0.000000055167 -799.498297158917 -0.000000013674 -799.498297159688 -0.000000000771 -799.498297159751 -0.000000000062 -799.498297159756 -0.000000000005 -799.498297159762 -0.000000000006 -799.498297160 18 7.974368443349e+02 -3.007696245314e+03 8.481751365140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40023826e-01 1.10752318e+00 2.13403710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021184929 0.055666746 0.011207374 -0.004187088 -0.031634916 0.003359305 -0.007217218 -0.009460256 -0.004489477 -0.010059957 -0.004546110 -0.009187033 -0.001186175 0.010443101 -0.005804840 -0.056345863 0.005609233 -0.002988737 0.017689689 0.003531695 0.001692764 0.010178480 -0.028810788 -0.004480317 0.000710328 -0.010624816 -0.001866181 0.033157502 -0.014893982 -0.000557286 -0.003143021 0.006534946 0.007681079 0.000098280 0.009434251 -0.004600587 0.002544564 -0.004206704 -0.002610815 -0.009039701 0.010535303 -0.005193610 0.004792942 0.005802380 0.001897514 -0.006102294 -0.001487180 -0.000529780 0.003049218 -0.005586714 -0.000777800 0.004721642 0.000989924 0.000492696 -0.000846257 0.002703886 0.016755733 0.056345863 0.014555673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.521452922643 -799.521465978261 -0.000013055618 -799.521465787598 0.000000190663 -799.521466170971 -0.000000383373 -799.521466185371 -0.000000014400 -799.521466202332 -0.000000016961 -799.521466202523 -0.000000000191 -799.521466202533 -0.000000000010 -799.521466202549 -0.000000000015 -799.521466203 9 7.965335797193e+02 -2.990312797298e+03 8.400564522825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -88.122484 -18.761705 -13.995700 -9.949375 -9.948414 -9.939851 -9.936491 -9.930780 -9.917404 -9.912856 -7.724145 -5.745891 -5.741184 -5.735971 -0.928994 -0.846343 -0.807433 -0.699689 -0.677082 -0.657966 -0.588396 -0.546614 -0.514491 -0.478256 -0.458213 -0.452448 -0.424663 -0.404706 -0.395816 -0.364699 -0.358831 -0.347631 -0.344193 -0.331291 -0.311112 -0.292440 -0.272544 -0.232166 -0.225028 -0.204262 -0.201949 -0.085621 -0.015980 -0.006536 0.038728 0.047305 0.048493 0.090556 0.102444 0.114939 0.123476 0.131336 0.136052 0.151591 0.165186 0.178417 0.188168 0.203183 0.225325 0.230765 0.257446 0.268575 0.282566 0.287743 0.293914 0.297903 0.322325 0.332941 0.339248 0.353896 0.358146 0.369314 0.372421 0.393943 0.406322 0.407131 0.442039 0.458034 0.466116 0.477722 0.488358 0.548633 0.560832 0.562468 0.596405 0.601276 0.630629 0.636174 0.651955 0.695725 0.730844 0.768260 0.814029 0.827230 0.870239 0.874754 0.889525 0.918620 0.942236 0.955748 0.981013 1.016655 1.075352 1.104063 1.114020 1.125934 1.190546 1.216133 1.281770 1.360836 1.457882 1.631827 5.082443 5.108280 5.220213 7.421375 22.314915 22.455620 22.475976 22.573426 22.600170 22.647002 22.719940 31.515551 41.469849 191.680695 121.095936 29.119110 22.047204 15.955191 15.960252 15.954450 15.955799 15.957410 15.956409 15.955217 18.391891 17.454052 17.460122 17.469862 2.529552 1.914815 1.738611 1.602494 2.032704 1.703466 1.687734 1.560081 1.503715 1.462598 1.290736 1.334372 1.381411 1.272206 1.361530 1.414290 1.434239 1.125249 1.610892 1.346102 1.901782 1.554843 1.818651 1.604900 2.181483 1.721374 1.444053 1.694982 1.566164 1.922099 1.470796 1.621154 2.288205 1.569744 1.302293 1.254966 1.189584 1.288137 1.282527 1.406450 1.379655 1.331873 1.413299 1.559901 1.415696 1.145881 1.130405 1.323222 1.487234 1.497067 1.369300 1.211785 2.211517 1.765167 1.305042 1.519874 1.920637 1.621741 1.660564 1.960614 1.941478 2.114743 2.380313 2.020408 2.152410 2.009473 2.600055 2.410113 2.532705 2.560743 2.421988 1.969192 2.628978 2.414697 2.615967 2.402270 2.212863 2.631095 2.739788 3.052747 3.001026 2.835924 2.957384 2.933580 2.879860 2.776981 2.757625 2.808095 2.735405 2.586559 2.752886 2.707857 2.974243 2.631870 2.578224 2.844327 3.756875 4.765965 13.839795 13.893917 13.876357 29.785422 57.408661 57.405792 57.408485 57.404089 57.381430 57.390477 57.386873 80.069091 105.852760 495.266524 7.965335797193D+02 PT1162.600S 2017-05-18T07:36:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.341744 -0.399691 0.022654 -0.456438 -0.343594 -0.140767 -0.218494 -0.287335 -0.152205 -0.554333 0.209847 0.216029 0.229099 0.181763 0.197360 0.295771 0.254888 0.274605 0.329096 0.00000 -9.93985 -9.93649 -9.93078 -9.91740 -9.91286 -7.72414 -5.74589 -5.74118 -5.73597 -0.92899 -0.84634 -0.80743 -0.69969 -0.67708 -0.65797 -0.58840 -0.54661 -0.51449 -0.47826 -0.45821 -0.45245 -0.42466 -0.40471 -0.39582 -0.36470 -0.35883 -0.34763 -0.34419 -0.33129 -0.31111 -0.29244 -0.27254 -0.23217 -0.22503 -0.20426 -0.20195 -0.08562 -0.01598 -0.00654 0.03873 0.04730 0.04849 0.09056 0.10244 0.11494 0.12348 0.13134 0.13605 0.15159 0.16519 0.17842 0.18817 0.20318 0.22533 0.23077 0.25745 0.26858 0.28257 0.28774 0.29391 0.29790 0.32232 0.33294 0.33925 0.35390 0.35815 0.36931 0.37242 0.39394 0.40632 0.40713 0.44204 0.45803 0.46612 0.47772 0.48836 0.54863 0.56083 0.56247 0.59640 0.60128 0.63063 0.63617 0.65196 0.69573 0.73084 0.76826 0.81403 0.82723 0.87024 0.87475 0.88953 0.91862 0.94224 0.95575 0.98101 1.01666 1.07535 1.10406 1.11402 1.12593 1.19055 1.21613 1.28177 1.36084 1.45788 1.63183 5.08244 5.10828 5.22021 7.42137 22.31492 22.45562 22.47598 22.57343 22.60017 22.64700 22.71994 31.51555 41.46985 191.68069 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 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 -88.12248 -18.76170 -13.99570 -9.94937 -9.94841 -9.93985 -9.93649 -9.93078 -9.91740 -9.91286 -7.72414 -5.74589 -5.74118 -5.73597 -0.92899 -0.84634 -0.80743 -0.69969 -0.67708 -0.65797 -0.58840 -0.54661 -0.51449 -0.47826 -0.45821 -0.45245 -0.42466 -0.40471 -0.39582 -0.36470 -0.35883 -0.34763 -0.34419 -0.33129 -0.31111 -0.29244 -0.27254 -0.23217 -0.22503 -0.20426 -0.20195 -0.08562 -0.01598 -0.00654 0.03873 0.04730 0.04849 0.09056 0.10244 0.11494 0.12348 0.13134 0.13605 0.15159 0.16519 0.17842 0.18817 0.20318 0.22533 0.23077 0.25745 0.26858 0.28257 0.28774 0.29391 0.29790 0.32232 0.33294 0.33925 0.35390 0.35815 0.36931 0.37242 0.39394 0.40632 0.40713 0.44204 0.45803 0.46612 0.47772 0.48836 0.54863 0.56083 0.56247 0.59640 0.60128 0.63063 0.63617 0.65196 0.69573 0.73084 0.76826 0.81403 0.82723 0.87024 0.87475 0.88953 0.91862 0.94224 0.95575 0.98101 1.01666 1.07535 1.10406 1.11402 1.12593 1.19055 1.21613 1.28177 1.36084 1.45788 1.63183 5.08244 5.10828 5.22021 7.42137 22.31492 22.45562 22.47598 22.57343 22.60017 22.64700 22.71994 31.51555 41.46985 191.68069 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00003 -0.00176 0.00000 0.00005 0.00384 0.01721 0.00128 0.02220 0.00127 -0.00648 -0.00627 -0.00952 -0.00861 -0.00274 0.00521 -0.00336 0.00011 0.00080 -0.00071 -0.00477 -0.00007 -0.00058 -0.00277 0.00941 -0.00005 -0.00003 -0.00003 -0.00010 0.00024 -0.00003 0.00001 -0.00004 -0.00052 0.00254 0.00271 0.01596 -0.00090 0.00345 -0.00165 -0.00045 -0.00140 0.00270 -0.00272 -0.00234 -0.00088 -0.00194 0.00019 -0.00134 -0.00244 -0.00002 -0.00017 -0.00004 0.00265 0.00009 -0.00626 -0.00163 -0.00176 -0.00118 0.00222 0.00139 0.00298 -0.00161 -0.00373 -0.00650 -0.00533 -0.00634 -0.00196 -0.00214 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5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74106 1.22733 0.97800 1.00724 1.09293 0.85813 1.79179 1.80234 1.80143 0.21126 0.20991 0.21001 0.62174 0.75368 0.74278 0.35120 0.69541 0.66063 1.13238 0.85948 0.95011 0.90350 1.33571 1.12122 0.97324 0.53151 0.36577 0.24669 1.15980 0.83035 0.88672 0.75782 0.91012 0.97868 1.00878 -0.02129 0.28174 0.22948 1.17435 0.81420 0.73956 0.62489 0.81444 0.88638 0.93692 0.05845 0.13388 0.25683 1.17444 0.81429 0.74725 0.59566 0.91584 0.94270 0.71634 0.15731 0.19014 0.06275 1.17444 0.81398 0.75222 0.59921 0.88049 0.86692 0.83167 -0.04572 0.13617 0.07803 1.17446 0.81408 0.77384 0.47379 0.88888 0.84043 0.84656 -0.02764 0.23505 0.18844 1.17439 0.81412 0.75584 0.52888 0.90073 0.83704 0.87200 0.09325 0.13619 0.15507 1.17442 0.81423 0.75999 0.45206 0.90068 0.85414 0.85463 0.04352 0.17181 0.10035 1.17445 0.81419 0.75920 0.63239 0.90357 0.82018 0.86595 0.18397 0.18055 0.17529 0.51088 0.31763 0.51078 0.26420 0.51288 0.24702 0.51411 0.29396 0.51252 0.28904 0.50744 0.20983 0.51083 0.24213 0.50699 0.22622 0.49124 0.17861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.243139 -0.419609 -0.022202 -0.439903 -0.316719 -0.087395 -0.207904 -0.267515 -0.125836 -0.509748 0.171490 0.225015 0.240107 0.191937 0.198441 0.282735 0.247034 0.266789 0.330145 0.00000 -9.83048385e-02 7.49367016e-01 -7.12304164e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2499 1.9047 -0.1810 1.9295 -52.4526 -66.3916 -67.3147 -10.9535 2.0326 6.2669 9.6004 -4.3387 -5.2617 -10.9535 2.0326 6.2669 -24.8387 -20.2502 -37.7664 -12.2909 6.0959 -14.1921 -13.8883 -1.8633 -18.7236 -6.5011 -2302.4161 -281.1955 -365.4600 -76.3878 0.1537 44.5518 -28.0416 -90.1250 -26.0778 -483.9682 -474.2326 -105.9012 43.4550 -32.0552 -10.7451 0 -799.5214662 7.011E-9 3.667E-5 7.1376576,-3.2256835,-3.9119741,-8.1436293,1.5111963,4.6592769 C01 [X(C7H9N1O1S1)] -0.0983048 0.749367 -0.0712304 @ 0.000054088 -0.000028206 -0.000034555 0.000009723 -0.000007141 -0.000064583 0.000005674 0.000058547 -0.000000644 0.000090026 0.000018753 -0.000036616 -0.000049639 -0.000050713 0.000098741 -0.000023265 -0.000012938 0.000013130 -0.000022479 -0.000018057 -0.000021316 -0.000055199 0.000022192 -0.000008675 0.000051722 -0.000046126 -0.000017897 -0.000063992 0.000098991 0.000098309 -0.000010966 0.000005838 0.000002638 -0.000013111 -0.000004923 0.000005159 -0.000002466 -0.000010423 0.000010420 -0.000006739 0.000014896 -0.000008516 0.000007781 0.000008436 0.000019095 0.000030341 -0.000015542 -0.000011359 -0.000005162 -0.000001210 -0.000008171 0.000017336 -0.000028186 -0.000026980 -0.000013673 -0.000004187 -0.000008180 146.14600000000002 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000052733 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14600000000002 0 1 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5606.inp" -scrdir="/scratch/" chk=000052733-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000112 0.000037 0.025812 0.009865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.848091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.2013011292 126 288 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.696400 0.000000 4.062074 3.070731 0.000000 5.211419 2.511670 1.469329 0.000000 6.037222 1.467376 2.480931 1.547292 0.000000 1.815125 4.566085 2.415071 3.754518 4.600057 0.000000 2.837124 3.439482 1.308479 2.386891 3.353515 1.458928 0.000000 2.650376 5.350824 3.031742 4.497988 5.229485 1.394745 2.582626 0.000000 2.641896 6.575942 4.434348 5.890278 6.601422 2.371519 3.792117 1.436249 0.000000 1.789003 6.841693 4.942900 6.308350 7.070985 2.553861 3.977517 2.364146 1.389970 0.000000 5.172373 2.724644 2.175240 1.119394 2.181067 4.019383 2.564080 5.018622 6.322370 6.513996 0.000000 5.981437 3.433730 2.094900 1.107720 2.160819 4.439662 3.182411 5.001485 6.415540 6.956836 1.801087 0.000000 6.245837 2.048218 2.627289 2.179582 1.101332 4.663677 3.650701 5.005662 6.371627 7.025394 3.090765 2.569473 0.000000 7.047926 2.136347 3.418882 2.181521 1.111258 5.639966 4.325073 6.286904 7.676405 8.141633 2.568906 2.404704 1.802519 0.000000 2.909922 3.399947 2.122680 2.624633 3.562828 2.192078 1.112975 3.516692 4.544943 4.419437 2.313872 3.519161 4.135157 4.411881 0.000000 3.700366 5.265562 2.851403 4.275849 4.916904 2.172034 2.898202 1.091851 2.247653 3.399043 5.003949 4.614209 4.511660 5.930756 3.975321 0.000000 3.695338 7.409192 5.251529 6.720032 7.370821 3.400169 4.768943 2.235497 1.092603 2.184052 7.248794 7.160456 7.014052 8.439190 5.590482 2.667916 0.000000 2.505397 7.807400 6.017915 7.362965 8.114524 3.613929 5.006823 3.419806 2.241992 1.088450 7.513441 8.024252 8.080563 9.185958 5.344251 4.415304 2.669478 0.000000 5.759402 0.991171 3.456530 2.716762 2.020030 4.840682 3.617068 5.818227 7.003831 7.102490 2.508002 3.658918 2.880873 2.407854 3.267086 5.863206 7.916454 8.029473 0.000000 C7H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,8,4,5,10,7,6,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2/rA:19SON2CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s4;s1;s3s6;s6;s8;s1s9;s4;s4;s5;s5;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.7628599 0.4855061 0.4573086 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= 3403 NPrTT= 16889 LenC2= 3141 LenP2D= 10741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.01D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.260367391571 -799.249907799741 0.010459591830 -799.486546488990 -0.236638689249 -799.485703926368 0.000842562622 -799.516827402069 -0.031123475701 -799.521049095162 -0.004221693094 -799.521384317468 -0.000335222305 -799.521402201229 -0.000017883761 -799.521409838328 -0.000007637099 -799.521474842791 -0.000065004463 -799.521474752909 0.000000089882 -799.521474995161 -0.000000242252 -799.521475044199 -0.000000049038 -799.521475070283 -0.000000026084 -799.521475071511 -0.000000001228 -799.521475071691 -0.000000000179 -799.521475071703 -0.000000000012 -799.521475071697 0.000000000005 -799.521475072 18 7.965335561156e+02 -2.990312683847e+03 8.400563515304e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33045581. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 4.83D+02 1.95D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.69D+02 2.66D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 8.86D-01 1.17D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 7.84D-04 3.97D-03. 37 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 9.17D-08 3.06D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 5.83D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 7.29D-16 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.801 5.185 98.422 -17.035 8.123 58.114 324.330 27.724 215.855 -44.810 22.487 93.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.700S 2017-05-18T07:38:48.000+02:00 -88.12249 -18.76171 -13.99571 -9.94938 -9.94842 -9.93985 -9.93649 -9.93078 -9.91740 -9.91286 -7.72415 -5.74589 -5.74119 -5.73597 -0.92900 -0.84635 -0.80744 -0.69969 -0.67708 -0.65797 -0.58840 -0.54661 -0.51449 -0.47826 -0.45821 -0.45245 -0.42466 -0.40471 -0.39582 -0.36470 -0.35883 -0.34763 -0.34419 -0.33129 -0.31111 -0.29244 -0.27255 -0.23217 -0.22503 -0.20427 -0.20195 -0.08562 -0.01598 -0.00653 0.03873 0.04730 0.04849 0.09055 0.10244 0.11493 0.12347 0.13134 0.13605 0.15160 0.16518 0.17841 0.18816 0.20318 0.22532 0.23076 0.25743 0.26858 0.28255 0.28774 0.29391 0.29789 0.32233 0.33295 0.33923 0.35388 0.35814 0.36932 0.37240 0.39394 0.40631 0.40717 0.44203 0.45801 0.46612 0.47774 0.48836 0.54864 0.56083 0.56246 0.59638 0.60128 0.63061 0.63618 0.65196 0.69572 0.73085 0.76824 0.81404 0.82724 0.87023 0.87476 0.88953 0.91862 0.94224 0.95575 0.98101 1.01665 1.07535 1.10406 1.11402 1.12593 1.19052 1.21613 1.28177 1.36084 1.45788 1.63183 5.08246 5.10829 5.22025 7.42139 22.31491 22.45562 22.47597 22.57342 22.60017 22.64700 22.71994 31.51554 41.46985 191.68070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.243077 -0.419624 -0.022175 -0.439920 -0.316705 -0.087304 -0.207939 -0.267527 -0.125831 -0.509748 0.171481 0.225021 0.240104 0.191944 0.198432 0.282720 0.247036 0.266813 0.330146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C C C C 0.243077 -0.089478 -0.022175 -0.043418 0.115344 -0.087304 -0.009507 0.015193 0.121204 -0.242936 0.00000 1.30521766e-01 -3.03761337e-01 -6.83313197e-01 1.69801198e+02 5.18549996e+00 9.84217691e+01 -1.70351511e+01 8.12340643e+00 5.81138413e+01 -7.1453 -0.0015 -0.0009 0.0020 6.7837 10.6885 30.8966 57.2676 106.2412 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 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 30.6788 57.2109 106.2354 116.8401 171.1963 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