Gaussian 09 GINC-KIMIK2064 CBGUSER 000211874 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.96806999999995 0 1 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31560.inp" -scrdir="/scratch/" chk=000211874.chk nprocshared=4 mem=3GB #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 000211874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 3 17 4 5 7 6 9 10 11 12 13 14 15 16 8 1.9854 1.4433 0.9775 1.544 1.534 1.4673 1.5239 1.1066 1.1103 1.0958 1.0976 1.0958 1.1003 1.0966 1.095 1.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 4 5 7 5 7 7 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 111.3174 104.099 108.8865 109.0968 112.2575 112.4553 109.8154 112.4783 109.4087 108.0152 110.4691 109.513 106.7646 112.0581 110.4969 111.8336 107.1896 107.1535 107.8812 110.6053 111.9535 111.3317 107.2264 107.7261 107.799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 3 1 3 1 7 8 7 8 8 7 8 7 15 15 15 15 -1 -1 -2 -2 180.1357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9564 179.7638 179.9722 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 17 17 17 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 5 7 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 -176.2877 63.7994 -56.0413 64.9586 -171.8771 -56.0177 -177.434 -54.2698 61.5897 -52.9983 70.1659 -173.9746 -66.5271 52.9386 173.1306 178.7518 -61.7825 58.4095 52.8671 172.3328 -67.4752 -53.2071 66.3095 -172.9446 -175.7759 -56.2593 64.4866 66.9069 -173.5765 -52.8307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2122 LenP2D= 7873. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 1.67D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00301 0.00337 0.01011 0.03508 0.04636 0.04665 0.04690 0.04807 0.05491 0.05540 0.05599 0.05726 0.05857 0.06792 0.08364 0.08570 0.10336 0.12368 0.14470 0.15902 0.16000 0.16007 0.16052 0.16130 0.16314 0.18581 0.19411 0.21088 0.22226 0.27104 0.28926 0.30398 0.32086 0.32879 0.33107 0.33696 0.33997 0.34139 0.34182 0.34243 0.35495 0.36699 0.51114 1.06654 RFO step: Lambda=-2.34793214D-07. 1 2 3 0.00253838 0.00000298 0.00000000 0.00000222 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.82126 2.81775 1.87499 2.93355 2.92826 2.80700 2.91087 2.09145 2.09141 2.08826 2.08572 2.08688 2.08359 2.08803 2.08823 2.33508 1.89414 1.82361 1.90964 1.91812 1.93967 1.95053 1.91991 1.99126 1.88674 1.85636 1.92807 1.91952 1.87728 1.93882 1.90167 1.93696 1.89775 1.88478 1.90317 1.92581 1.94013 1.92831 1.88842 1.89492 1.88489 3.16905 3.13248 3.14103 3.15004 -3.04713 1.15786 -0.95196 1.07990 -3.05108 -1.03935 3.13765 -0.99334 1.01839 -0.99341 1.15879 -3.11266 -1.10461 0.98564 3.08143 -3.10948 -1.01924 1.07656 1.00413 3.09437 -1.09302 -0.99769 1.09748 -3.09332 -3.12733 -1.03216 1.06023 1.08624 -3.10178 -1.00940 0.00000 -0.00005 -0.00002 -0.00001 -0.00007 0.00001 -0.00011 -0.00001 0.00004 0.00006 0.00007 0.00003 0.00004 0.00007 0.00003 0.00026 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00007 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00015 -0.00001 0.00010 0.00001 0.00007 0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00038 0.00023 0.00014 0.00013 -0.00011 -0.00014 -0.00021 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00007 -0.00003 -0.00062 -0.00061 -0.00044 0.00025 -0.00054 -0.00061 -0.00051 0.00055 0.00060 0.00057 0.00079 0.00084 0.00081 0.00034 0.00038 0.00035 -0.00010 -0.00014 -0.00012 -0.00039 -0.00044 -0.00042 0.00002 -0.00003 -0.00001 0.00066 0.00068 0.00069 0.00060 0.00061 0.00062 0.00065 0.00067 0.00068 0.00000 0.00016 -0.00007 -0.00021 -0.00024 -0.00015 -0.00032 -0.00004 0.00013 0.00018 0.00019 0.00008 0.00012 0.00021 0.00008 0.00023 -0.00042 -0.00023 -0.00030 -0.00005 0.00002 0.00035 0.00018 0.00004 0.00001 0.00006 -0.00026 0.00022 -0.00007 0.00036 -0.00008 0.00009 -0.00004 -0.00009 -0.00025 -0.00012 0.00019 -0.00005 -0.00010 0.00003 0.00005 -0.00029 -0.00033 -0.00001 -0.00023 0.00198 0.00223 0.00224 0.00289 0.00259 0.00255 0.00241 0.00212 0.00207 0.00291 0.00261 0.00257 -0.00136 -0.00124 -0.00155 -0.00092 -0.00080 -0.00111 -0.00150 -0.00139 -0.00169 -0.00081 -0.00089 -0.00073 -0.00065 -0.00074 -0.00058 -0.00055 -0.00063 -0.00047 0.00007 0.00002 -0.00009 -0.00011 -0.00023 -0.00008 -0.00027 -0.00003 0.00011 0.00016 0.00017 0.00009 0.00011 0.00018 0.00007 0.00022 -0.00004 0.00001 -0.00016 0.00007 -0.00010 0.00021 -0.00004 0.00003 0.00006 0.00006 -0.00025 0.00021 -0.00012 0.00034 -0.00009 0.00016 -0.00006 -0.00010 -0.00026 -0.00009 0.00021 0.00000 -0.00011 -0.00004 0.00002 -0.00092 -0.00094 -0.00045 0.00002 0.00144 0.00162 0.00172 0.00344 0.00319 0.00312 0.00321 0.00296 0.00288 0.00324 0.00299 0.00292 -0.00146 -0.00138 -0.00167 -0.00131 -0.00124 -0.00152 -0.00149 -0.00142 -0.00170 -0.00014 -0.00021 -0.00004 -0.00006 -0.00012 0.00005 0.00011 0.00004 0.00021 3.82133 2.81777 1.87490 2.93343 2.92803 2.80693 2.91059 2.09143 2.09151 2.08843 2.08589 2.08696 2.08370 2.08821 2.08830 2.33529 1.89410 1.82362 1.90948 1.91819 1.93957 1.95074 1.91987 1.99129 1.88680 1.85642 1.92782 1.91973 1.87717 1.93916 1.90157 1.93713 1.89769 1.88468 1.90291 1.92572 1.94035 1.92831 1.88831 1.89488 1.88491 3.16813 3.13154 3.14058 3.15006 -3.04570 1.15949 -0.95023 1.08335 -3.04789 -1.03623 3.14086 -0.99038 1.02128 -0.99016 1.16178 -3.10974 -1.10606 0.98425 3.07977 -3.11079 -1.02048 1.07504 1.00264 3.09295 -1.09472 -0.99784 1.09727 -3.09336 -3.12739 -1.03228 1.06027 1.08634 -3.10174 -1.00918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000042 0.008834 0.002538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.196992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 3 17 4 5 7 6 9 10 11 12 13 14 15 16 8 2.0221 1.4911 0.9922 1.5524 1.5496 1.4854 1.5404 1.1068 1.1067 1.1051 1.1037 1.1043 1.1026 1.1049 1.105 1.2357 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003 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 3 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 4 5 7 5 7 7 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 108.5265 104.4852 109.4141 109.9002 111.1348 111.7573 110.0026 114.0905 108.102 106.3617 110.4703 109.9806 107.5602 111.0864 108.9575 110.9798 108.7331 107.9901 109.0435 110.3408 111.1614 110.4838 108.1985 108.5708 107.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 3 1 3 7 8 7 8 7 8 15 15 15 -1 -1 -2 181.5733 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 179.4779 179.9678 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 17 17 17 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 10 10 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 7 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 -174.588 66.3405 -54.5431 61.874 -174.8142 -59.5503 179.774 -56.9141 58.3497 -56.9179 66.3939 -178.3422 -63.2892 56.473 176.5532 -178.1601 -58.3979 61.6823 57.5322 177.2944 -62.6253 -57.1636 62.8808 -177.2344 -179.1827 -59.1383 60.7465 62.2367 -177.7189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.96806999999995 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.305574 0.000000 4.658389 1.443326 0.000000 5.441323 2.356452 1.544006 0.000000 5.376148 2.422780 1.534039 2.555681 0.000000 5.338820 2.900925 2.550573 1.523900 3.914636 0.000000 3.191133 2.371025 1.467265 2.503491 2.456048 2.956969 0.000000 1.985406 3.426167 2.672985 3.562913 3.504115 3.717309 1.205727 0.000000 5.500450 3.326301 2.178082 1.106593 2.754683 2.173995 2.842416 3.750578 0.000000 6.493132 2.536772 2.162671 1.110319 2.792360 2.164582 3.434142 4.568928 1.779369 0.000000 5.222278 2.759155 2.194695 3.518252 1.095815 4.736493 2.685585 3.520743 3.769306 3.800147 0.000000 6.436489 2.630708 2.176528 2.824134 1.097635 4.248174 3.407581 4.525763 3.112201 2.609087 1.765377 0.000000 5.408570 3.385276 2.191902 2.817178 1.095803 4.225437 2.795165 3.676903 2.563214 3.161841 1.763493 1.773191 0.000000 5.536843 2.532018 2.755599 2.170959 4.208413 1.100283 3.189986 3.939854 3.089720 2.553021 4.891506 4.463810 4.757920 0.000000 4.507362 3.429062 2.876706 2.185024 4.270493 1.096608 2.715792 3.142329 2.514808 3.091451 4.981691 4.832758 4.453482 1.768565 0.000000 6.254855 3.828377 3.503860 2.176067 4.724623 1.094987 4.004582 4.729668 2.556681 2.470631 5.641003 4.913245 4.931326 1.772924 1.770776 0.000000 5.168619 0.977512 2.016065 3.243935 2.652730 3.770424 2.556108 3.429695 4.125354 3.468129 2.581085 2.940494 3.681262 3.335658 4.144902 4.748150 0.000000 2.6565956 0.4034860 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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 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 -18.76052 -9.98245 -9.93367 -9.91192 -9.89547 -9.89050 -9.86872 -0.94813 -0.74211 -0.71491 -0.66915 -0.65280 -0.58424 -0.54048 -0.49608 -0.42337 -0.41160 -0.40294 -0.37566 -0.36006 -0.34770 -0.31628 -0.31120 -0.30149 -0.29665 -0.28949 -0.28173 -0.23740 -0.22484 -0.22034 -0.06464 -0.00801 0.00819 0.03272 0.04054 0.04224 0.07332 0.10394 0.12135 0.13249 0.14072 0.15201 0.16154 0.17479 0.18480 0.18854 0.19302 0.20808 0.21591 0.22368 0.24715 0.26380 0.27567 0.30315 0.31088 0.31604 0.33501 0.35580 0.37777 0.39399 0.42379 0.43407 0.46279 0.48372 0.49670 0.53267 0.56781 0.61103 0.68079 0.69260 0.74638 0.75108 0.81974 0.84138 0.87478 0.88613 0.91069 0.94288 1.00221 1.02485 1.05519 1.07188 1.09791 1.12050 1.13789 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0.00003 -0.02546 -0.01977 -0.00454 -0.28287 0.07113 -0.55671 -0.04468 0.13236 1.22472 0.30086 -0.42088 0.44010 -0.56053 0.14523 0.04089 -0.24069 0.13938 0.36116 0.10797 -0.12706 0.05788 -0.11302 0.34879 0.27786 -0.22294 -0.23979 0.01469 0.34312 -0.01510 -0.02426 -0.00117 -0.07297 0.00487 0.03865 -0.36900 -0.10805 -0.76395 0.35791 -0.45899 0.22582 -0.35320 -0.38892 -0.03078 0.09932 -0.22441 -0.49834 -1.39326 -0.91534 -0.10809 1.03383 -0.25983 -0.47920 0.11042 0.19265 0.17840 -0.04186 -0.34241 -0.10557 -0.23443 -0.02395 -0.34024 0.42270 -0.33928 0.20515 -0.03043 -0.03424 0.02555 -0.02152 -0.04239 0.05000 -0.00647 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 H 1S|2S|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 1.03375 1.02653 0.68595 1.07227 1.08012 0.26164 0.81134 0.82632 0.01907 0.01884 0.01844 1.13231 0.85947 0.94217 0.91818 1.23347 1.21653 1.00748 0.46434 0.41619 0.25507 1.17443 0.81396 0.75254 0.46579 0.85090 0.93134 0.75588 0.05675 0.04433 -0.02594 1.17429 0.81420 0.72799 0.61803 0.90184 0.85613 0.90622 0.17989 0.04358 0.15994 1.17423 0.81425 0.72837 0.69202 0.93353 0.87382 0.91981 0.22903 0.15279 0.22267 1.17420 0.81435 0.72367 0.68902 0.92587 0.87548 0.92670 0.21626 0.14725 0.22341 1.17451 0.81374 0.74940 0.32366 0.95656 0.80369 0.80633 -0.32902 0.05758 0.13057 1.17437 0.81405 0.68986 0.99281 0.90185 0.85592 0.83528 -0.20534 0.32321 0.30748 0.51284 0.28833 0.50952 0.27364 0.51362 0.26620 0.51037 0.25003 0.51205 0.26188 0.50874 0.24018 0.51376 0.25975 0.51505 0.27135 0.49311 0.16480 0.6117 -1.1543 -0.6059 1.4400 -58.3369 -60.9420 -62.6351 1.5695 3.0491 -2.1244 2.3011 -0.3040 -1.9971 1.5695 3.0491 -2.1244 -88.7491 -20.6487 3.2514 -51.3453 3.1508 -4.5655 -47.4843 -10.9403 3.6786 0.8715 -1911.2906 -499.2190 -199.9586 -7.3015 -13.2464 -46.2025 -17.4657 -38.1805 -19.0836 -453.9694 -423.6489 -113.1017 -1.5722 -13.8415 -12.8004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.96806999999995 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.430004 0.000000 4.742889 1.491090 0.000000 5.528826 2.406481 1.552365 0.000000 5.456246 2.482042 1.549569 2.558451 0.000000 5.522828 2.944641 2.595120 1.540366 3.954479 0.000000 3.257741 2.436714 1.485403 2.515101 2.486415 3.037282 0.000000 2.022123 3.519223 2.720818 3.610157 3.550292 3.851416 1.235669 0.000000 5.513325 3.371233 2.168498 1.106750 2.749992 2.188614 2.799041 3.727418 0.000000 6.572164 2.581208 2.145373 1.106726 2.734246 2.182341 3.433743 4.605802 1.785734 0.000000 5.332324 2.775684 2.203284 3.525385 1.105061 4.786137 2.737593 3.592210 3.776772 3.740118 0.000000 6.523294 2.687705 2.174989 2.773525 1.103714 4.217946 3.433190 4.575142 3.066567 2.487067 1.795206 0.000000 5.413801 3.448518 2.201381 2.831389 1.104328 4.272919 2.775865 3.655656 2.567406 3.128129 1.787321 1.798088 0.000000 5.842536 2.588334 2.833356 2.183842 4.265799 1.102591 3.356146 4.181879 3.102714 2.539120 4.962133 4.436666 4.821641 0.000000 4.665680 3.416902 2.891116 2.196008 4.310666 1.104937 2.756553 3.242279 2.540159 3.107385 5.032215 4.812424 4.507505 1.788173 0.000000 6.406980 3.910578 3.545103 2.187505 4.743634 1.105045 4.060896 4.832333 2.540239 2.514187 5.674681 4.863532 4.944245 1.792457 1.787868 0.000000 5.237886 0.992200 2.036660 3.282687 2.703041 3.818520 2.580028 3.471070 4.146515 3.513999 2.582879 3.033409 3.717082 3.426926 4.120066 4.836124 0.000000 2.5911727 0.3860847 0.3622532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2121 LenP2D= 7838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 1.75D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -319.958847149535 -319.995902306000 -0.037055156465 -320.148468694437 -0.152566388437 -320.153544029858 -0.005075335421 -320.180510937723 -0.026966907865 -320.182640501356 -0.002129563633 -320.182726736263 -0.000086234908 -320.182734849722 -0.000008113459 -320.182734941587 -0.000000091864 -320.182734955895 -0.000000014308 -320.182734956804 -0.000000000909 -320.182734956819 -0.000000000015 -320.182734956816 0.000000000003 -320.182734957 13 3.109862058986e+02 -1.416734380899e+03 4.479396119312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13235279. IVT= 49175 IEndB= 49175 NGot= 402653184 MDV= 390350285 LenX= 390350285 LenY= 390340043 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.40669379e-01 -4.54127662e-01 -2.38371836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015587479 0.002477182 0.000712245 -0.018006416 0.008389565 0.021235510 -0.001886367 -0.004682307 -0.010796771 -0.003990364 -0.000322615 -0.006946195 -0.003016036 -0.005062738 -0.007260974 0.000290051 0.005311718 0.006079873 -0.044892915 -0.004635879 -0.006181414 0.043016316 0.006060348 0.001130038 0.001250684 -0.000836169 0.000024109 0.003087979 -0.002668819 0.001055484 0.004708842 -0.003515892 0.003875383 -0.005064550 0.002132962 0.001190635 0.002186527 0.001097856 -0.005672095 -0.001181276 -0.000905076 0.001960990 0.005158716 0.000939177 -0.001970504 -0.003879401 0.004446261 -0.003162673 0.006630732 -0.008225575 0.004726359 0.044892915 0.010639632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -320.187959464087 -320.187981396361 -0.000021932274 -320.187978842584 0.000002553777 -320.187982068361 -0.000003225778 -320.187982193352 -0.000000124991 -320.187982205923 -0.000000012570 -320.187982206350 -0.000000000427 -320.187982206373 -0.000000000023 -320.187982206374 -0.000000000001 -320.187982206 9 3.105810414260e+02 -1.406221365312e+03 4.429402491857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13234638. IVT= 49175 IEndB= 49175 NGot= 402653184 MDV= 390350285 LenX= 390350285 LenY= 390340043 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= 4950 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 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 -18.763966 -9.987431 -9.941342 -9.920110 -9.898443 -9.896261 -9.873395 -0.932021 -0.739105 -0.710322 -0.665969 -0.649721 -0.580880 -0.538750 -0.485957 -0.421895 -0.405709 -0.398334 -0.375193 -0.360197 -0.348373 -0.315606 -0.308950 -0.300050 -0.294473 -0.291986 -0.284874 -0.237081 -0.225244 -0.221027 -0.078007 -0.017653 0.000119 0.029724 0.040111 0.041580 0.069196 0.099992 0.115861 0.122500 0.135958 0.146702 0.157917 0.173214 0.177867 0.185447 0.191889 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 H 1S|2S|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 1.03548 1.02127 0.66988 1.07513 1.08081 0.26259 0.81971 0.83105 0.01798 0.01829 0.01798 1.13240 0.85939 0.94761 0.93339 1.21545 1.21363 0.99256 0.46159 0.42398 0.27291 1.17452 0.81394 0.74920 0.49931 0.83689 0.92409 0.74108 0.06165 0.04488 -0.00902 1.17431 0.81420 0.72795 0.62310 0.90173 0.85230 0.90136 0.17459 0.04397 0.15713 1.17426 0.81428 0.72785 0.69713 0.92981 0.86669 0.91185 0.22327 0.15016 0.21127 1.17423 0.81437 0.72305 0.69611 0.92305 0.86580 0.92248 0.21886 0.14559 0.21787 1.17455 0.81382 0.75097 0.36637 0.94027 0.79366 0.79912 -0.31894 0.08317 0.14541 1.17443 0.81409 0.69348 0.97523 0.88055 0.84591 0.82204 -0.19011 0.32159 0.30560 0.51240 0.28960 0.51138 0.27338 0.50974 0.27324 0.50808 0.25725 0.50823 0.26921 0.50790 0.24341 0.51022 0.26533 0.51099 0.28020 0.48799 0.17200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O C C C C C C H H H H H H H H H 0.149839 -0.452913 0.163449 -0.370650 -0.706572 -0.701413 0.451594 -0.642792 0.197998 0.215239 0.217018 0.234667 0.222569 0.248685 0.224457 0.208815 0.340010 0.00000 2.79823228e-01 -4.36982216e-01 -2.94920541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7112 -1.1107 -0.7496 1.5170 -57.6919 -61.2465 -63.0182 1.3871 3.2219 -2.1055 2.9603 -0.5943 -2.3660 1.3871 3.2219 -2.1055 -89.7279 -16.3461 6.6470 -53.7243 4.2211 -4.5229 -49.4651 -9.5124 4.8406 0.4412 -1982.6064 -502.6048 -206.2578 7.0264 1.3891 -30.2419 -17.6393 -17.8684 -18.2417 -476.1526 -444.9545 -114.0532 -0.9581 -6.7859 -8.3905 0 -320.1879822 7.088E-9 6.972E-5 2.2009088,-0.4418388,-1.75907,1.0313013,2.3953874,-1.5653829 C01 [X(C6H9I1O1)] 0.2798232 -0.4369822 -0.2949205 @ -0.000005997 0.000010314 0.000008015 -0.000013166 -0.000070801 -0.000049622 -0.000058870 0.000056513 0.000061524 0.000019999 0.000065698 0.000056382 0.000094110 0.000132286 0.000072300 0.000003161 -0.000127114 -0.000108706 -0.000245558 -0.000087129 -0.000028427 0.000264329 0.000011889 0.000012938 -0.000003254 0.000015125 0.000008746 -0.000038211 -0.000010531 -0.000011969 0.000021393 -0.000065444 -0.000001969 -0.000070871 0.000001503 -0.000006539 -0.000015207 -0.000007128 -0.000039475 -0.000003830 -0.000007810 0.000037682 0.000070779 0.000030213 0.000007344 -0.000021490 0.000018806 -0.000011453 0.000002684 0.000033611 -0.000006773 214.96806999999995 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000211874 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H9IO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.96806999999995 0 1 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9500.inp" -scrdir="/scratch/" chk=000211874-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 000211874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 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 5 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 (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| 0.000294 0.000078 0.011374 0.003354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.697358e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 332.5120997325 99 223 99 30 30 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.96806999999995 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.430004 0.000000 4.742889 1.491089 0.000000 5.528825 2.406481 1.552365 0.000000 5.456245 2.482041 1.549568 2.558450 0.000000 5.522828 2.944642 2.595121 1.540366 3.954479 0.000000 3.257741 2.436714 1.485403 2.515100 2.486414 3.037282 0.000000 2.022123 3.519223 2.720818 3.610157 3.550292 3.851416 1.235669 0.000000 5.513324 3.371234 2.168498 1.106751 2.749992 2.188615 2.799041 3.727418 0.000000 6.572164 2.581209 2.145373 1.106726 2.734245 2.182341 3.433743 4.605802 1.785734 0.000000 5.332324 2.775683 2.203283 3.525385 1.105061 4.786136 2.737592 3.592210 3.776772 3.740117 0.000000 6.523293 2.687705 2.174988 2.773524 1.103714 4.217946 3.433190 4.575142 3.066567 2.487066 1.795206 0.000000 5.413800 3.448518 2.201381 2.831389 1.104328 4.272919 2.775866 3.655656 2.567406 3.128129 1.787320 1.798089 0.000000 5.842536 2.588335 2.833357 2.183842 4.265798 1.102590 3.356146 4.181879 3.102714 2.539121 4.962133 4.436666 4.821641 0.000000 4.665679 3.416903 2.891116 2.196008 4.310666 1.104937 2.756552 3.242279 2.540159 3.107385 5.032215 4.812424 4.507505 1.788173 0.000000 6.406979 3.910579 3.545104 2.187506 4.743634 1.105046 4.060896 4.832333 2.540239 2.514188 5.674680 4.863532 4.944246 1.792457 1.787868 0.000000 5.237885 0.992200 2.036660 3.282687 2.703041 3.818520 2.580028 3.471070 4.146516 3.513999 2.582880 3.033409 3.717083 3.426926 4.120065 4.836124 0.000000 C6H9IO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.96806999999995 AuxInfo=1/0/N:6,5,4,7,8,3,1,2/CRV:4.2,5.2/rA:17IOCCCCC2C2HHHHHHHHH/rB:;s2;s3;s3;s4;s3;s1s7;s4;s4;s5;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;; 2.5911728 0.3860847 0.3622532 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= 2145 NPrTT= 10476 LenC2= 2121 LenP2D= 7838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 1.75D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -319.976278452922 -319.924422568803 0.051855884118 -320.089056513690 -0.164633944887 -320.126621237879 -0.037564724189 -320.175266096731 -0.048644858853 -320.187138342010 -0.011872245279 -320.187936727726 -0.000798385716 -320.187982790139 -0.000046062413 -320.187983801913 -0.000001011774 -320.187983830478 -0.000000028564 -320.187983837609 -0.000000007131 -320.187983837755 -0.000000000146 -320.187983837759 -0.000000000005 -320.187983837761 -0.000000000001 -320.187983838 14 3.105809554073e+02 -1.406221168628e+03 4.429401296501e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13234802. IVT= 49339 IEndB= 49339 NGot= 402653184 MDV= 390350121 LenX= 390350121 LenY= 390339879 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652911 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13229500. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.83D-15 1.85D-09 XBig12= 2.19D+02 7.53D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.83D-15 1.85D-09 XBig12= 9.63D+01 2.03D+00. 51 vectors produced by pass 2 Test12= 3.83D-15 1.85D-09 XBig12= 8.02D-01 4.77D-01. 51 vectors produced by pass 3 Test12= 3.83D-15 1.85D-09 XBig12= 5.66D-04 2.94D-03. 25 vectors produced by pass 4 Test12= 3.83D-15 1.85D-09 XBig12= 6.12D-08 3.47D-05. 4 vectors produced by pass 5 Test12= 3.83D-15 1.85D-09 XBig12= 5.62D-12 2.96D-07. 1 vectors produced by pass 6 Test12= 3.83D-15 1.85D-09 XBig12= 9.04D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.060 5.021 65.331 0.394 -0.547 58.348 243.166 12.048 88.330 -5.505 -2.293 92.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.200S 2017-11-19T03:11:36.000+01:00 -18.76398 -9.98744 -9.94134 -9.92011 -9.89844 -9.89626 -9.87340 -0.93203 -0.73911 -0.71032 -0.66597 -0.64972 -0.58088 -0.53875 -0.48596 -0.42190 -0.40571 -0.39833 -0.37519 -0.36020 -0.34837 -0.31561 -0.30895 -0.30005 -0.29448 -0.29199 -0.28488 -0.23709 -0.22525 -0.22103 -0.07801 -0.01765 0.00012 0.02973 0.04010 0.04158 0.06920 0.09999 0.11586 0.12250 0.13596 0.14670 0.15791 0.17321 0.17787 0.18545 0.19189 0.20123 0.20561 0.22196 0.23924 0.25823 0.27069 0.30333 0.30549 0.31666 0.32957 0.35050 0.36959 0.38648 0.41279 0.42530 0.45901 0.47263 0.49126 0.52371 0.56580 0.60426 0.67506 0.68993 0.74663 0.74829 0.80875 0.83019 0.85867 0.86806 0.89570 0.93693 0.99931 1.01370 1.02997 1.06201 1.09226 1.10817 1.12340 1.14035 1.17743 1.24207 1.26888 1.35783 1.69311 13.71115 22.34730 22.55077 22.60762 22.63634 22.66240 22.83004 41.51968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O C C C C C C H H H H H H H H H 0.149841 -0.452875 0.163357 -0.370599 -0.706567 -0.701401 0.451628 -0.642822 0.197986 0.215226 0.217021 0.234672 0.222568 0.248680 0.224457 0.208814 0.340015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I O C C C C C C 0.149841 -0.112859 0.163357 0.042612 -0.032306 -0.019451 0.451628 -0.642822 0.00000 2.58744620e-01 -4.56635043e-01 -2.84188373e-01 1.39059531e+02 5.02132303e+00 6.53308466e+01 3.93617005e-01 -5.47474359e-01 5.83477977e+01 -12.4389 -0.0009 -0.0005 -0.0003 2.2012 6.4240 60.1638 80.5937 110.9483 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 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 60.1500 80.5665 110.9386 199.5977 220.5201 232.2301 236.3775 254.5097 279.0324 303.1241 354.9507 410.3323 477.0529 529.3907 568.2772 732.0394 778.7657 863.3510 913.8752 993.8656 1029.5035 1056.6373 1090.3287 1133.4383 1185.5429 1274.2329 1310.1126 1333.5167 1381.7780 1389.5885 1447.9775 1463.8859 1468.1823 1471.7362 1490.8786 2209.9110 2986.6788 2989.7669 2996.1079 3051.4531 3081.1782 3086.2263 3098.9645 3105.0894 3547.8913 3.8450 3.7215 2.4493 3.3007 1.3410 1.2107 4.8112 2.8907 2.3257 1.3529 3.1078 3.9371 3.1231 5.8994 4.4385 4.5843 1.3486 2.3614 2.1013 1.3731 1.7270 2.4248 1.9360 2.0958 2.3837 1.2827 1.5719 1.5793 1.1998 1.2127 1.0767 1.0571 1.0557 1.0399 1.0519 11.9816 1.0356 1.0372 1.0577 1.1016 1.0997 1.0998 1.1006 1.1001 1.0662 0.0082 0.0142 0.0178 0.0775 0.0384 0.0385 0.1584 0.1103 0.1067 0.0732 0.2307 0.3906 0.4188 0.9741 0.8445 1.4474 0.4819 1.0370 1.0340 0.7991 1.0785 1.5951 1.3560 1.5863 1.9740 1.2271 1.5896 1.6547 1.3497 1.3797 1.3300 1.3347 1.3407 1.3271 1.3775 34.4758 5.4426 5.4624 5.5940 6.0437 6.1511 6.1717 6.2275 6.2495 7.9070 0.4433 0.4806 1.9710 3.2450 3.0833 1.6754 10.4408 5.8203 21.4517 141.0005 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