Gaussian 09 GINC-KIMIK2153 CBGUSER 000155422 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.97476999999992 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25826.inp" -scrdir="/scratch/" chk=000155422.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 16 14 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 3 15 4 14 5 6 7 10 8 11 9 12 9 13 2.0775 1.3721 0.9722 1.4103 1.0122 1.3948 1.3949 1.3948 1.0871 1.3949 1.0867 1.3949 1.0872 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 4 14 14 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 101.8466 122.4784 117.1618 120.3351 119.9992 119.9952 120.0056 119.9967 120.6823 119.321 120.0013 121.4393 118.5594 120.0106 118.805 121.1843 119.9947 118.8264 121.1789 120.0068 120.0021 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 2 2 14 14 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 13 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 14 5 6 5 6 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 1 8 1 8 1 7 1 7 117.8796 -63.9268 178.732 -1.2431 0.594 -179.381 -179.9703 0.0201 0.0047 179.9951 179.9751 -0.0527 0.0 179.9722 -0.0095 179.9971 180.0 0.0066 0.0 179.991 -179.973 0.018 -179.9994 0.0096 -0.0062 -179.9973 -179.9959 -0.0048 0.0134 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 10777 LenC2= 2102 LenP2D= 7864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 7.04D-04 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00778 0.01334 0.01916 0.02102 0.02154 0.02155 0.02156 0.02157 0.02158 0.02159 0.02164 0.02329 0.13516 0.15081 0.15559 0.15999 0.16003 0.16032 0.21125 0.21934 0.22696 0.24163 0.24901 0.24994 0.26501 0.35137 0.35148 0.35198 0.35313 0.38311 0.42238 0.43582 0.45621 0.46417 0.46482 0.46504 0.49474 0.50491 0.52721 RFO step: Lambda=-4.86094858D-07. 1 2 3 0.00091914 0.00000278 0.00000000 0.00000918 0.00000886 0.00000886 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 4.07366 2.78145 1.87845 2.69105 1.94541 2.68693 2.67823 2.66412 2.07235 2.66817 2.06487 2.67087 2.06704 2.66712 2.06702 1.80260 1.98789 1.86807 2.00173 2.06805 2.12586 2.08735 2.09936 2.10148 2.08230 2.09551 2.08849 2.09883 2.08811 2.08830 2.10676 2.09291 2.08524 2.10502 2.08963 2.09045 2.10308 2.01944 -2.03235 2.79188 -0.41675 0.63113 -2.57750 3.06520 -0.06509 -0.01087 -3.14116 -3.06611 0.10387 0.00772 -3.10549 0.00500 -3.13927 3.13541 -0.00886 0.00124 -3.13455 3.11428 -0.02151 3.13781 0.00406 -0.00107 -3.13482 -3.14094 -0.00720 -0.00522 3.12852 0.00001 0.00010 0.00008 -0.00012 0.00000 0.00010 0.00009 -0.00006 0.00000 -0.00008 -0.00002 -0.00008 -0.00002 -0.00010 -0.00001 -0.00002 0.00015 -0.00004 0.00004 0.00000 0.00010 -0.00010 0.00005 -0.00005 0.00000 0.00003 -0.00009 0.00006 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00005 0.00009 -0.00005 0.00009 0.00004 0.00003 -0.00007 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00081 0.00050 -0.00087 -0.00035 0.00049 0.00037 -0.00011 -0.00002 -0.00014 -0.00010 -0.00020 0.00008 -0.00018 0.00007 -0.00006 0.00143 0.00125 0.00218 0.00007 0.00024 -0.00027 0.00018 -0.00001 -0.00017 -0.00002 -0.00027 0.00028 -0.00022 0.00023 -0.00001 0.00002 0.00009 -0.00011 -0.00015 -0.00017 0.00031 -0.00228 0.00274 0.00097 0.00163 -0.00399 -0.00333 0.00062 0.00068 -0.00004 0.00002 -0.00070 -0.00053 -0.00003 0.00015 0.00016 0.00000 0.00010 -0.00006 -0.00002 0.00019 -0.00021 0.00000 -0.00035 -0.00020 -0.00019 -0.00004 0.00028 0.00013 0.00007 -0.00008 0.00030 0.00025 -0.00020 -0.00030 0.00011 -0.00011 -0.00001 -0.00005 0.00004 -0.00008 0.00007 0.00003 -0.00014 -0.00009 -0.00009 0.00012 0.00008 0.00013 -0.00001 0.00004 0.00008 -0.00013 0.00009 -0.00031 0.00022 0.00015 -0.00038 0.00024 -0.00005 0.00002 0.00004 -0.00009 0.00005 0.00004 0.00002 -0.00006 0.00004 0.00092 0.00108 -0.00070 -0.00097 -0.00095 -0.00122 -0.00024 -0.00022 0.00002 0.00003 0.00021 0.00006 -0.00006 -0.00020 -0.00001 0.00008 -0.00003 0.00006 0.00010 -0.00017 0.00023 -0.00003 -0.00003 0.00005 -0.00012 -0.00005 -0.00002 -0.00009 0.00025 0.00017 0.00024 -0.00056 0.00030 -0.00117 -0.00024 0.00038 0.00036 -0.00015 0.00002 -0.00023 -0.00003 -0.00017 -0.00006 -0.00027 -0.00002 0.00005 0.00154 0.00143 0.00220 0.00012 0.00032 -0.00041 0.00027 -0.00032 0.00005 0.00013 -0.00065 0.00051 -0.00027 0.00025 0.00002 -0.00008 0.00014 -0.00007 -0.00012 -0.00023 0.00035 -0.00136 0.00382 0.00025 0.00064 -0.00492 -0.00453 0.00038 0.00046 -0.00003 0.00005 -0.00050 -0.00046 -0.00009 -0.00005 0.00014 0.00008 0.00006 0.00000 0.00008 0.00003 0.00002 -0.00003 -0.00038 -0.00015 -0.00032 -0.00009 0.00027 0.00004 0.00032 0.00009 4.07390 2.78088 1.87876 2.68988 1.94516 2.68731 2.67859 2.66396 2.07237 2.66794 2.06484 2.67070 2.06698 2.66686 2.06699 1.80265 1.98943 1.86950 2.00393 2.06816 2.12618 2.08694 2.09963 2.10116 2.08235 2.09564 2.08785 2.09934 2.08784 2.08855 2.10679 2.09283 2.08539 2.10495 2.08950 2.09022 2.10343 2.01808 -2.02853 2.79213 -0.41611 0.62621 -2.58203 3.06558 -0.06462 -0.01090 -3.14111 -3.06661 0.10341 0.00764 -3.10554 0.00515 -3.13918 3.13548 -0.00886 0.00132 -3.13452 3.11430 -0.02154 3.13743 0.00392 -0.00139 -3.13491 -3.14068 -0.00716 -0.00490 3.12861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000051 0.004876 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050674e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 3 15 4 14 5 6 7 10 8 11 9 12 9 13 2.1557 1.4719 0.994 1.424 1.0295 1.4219 1.4173 1.4098 1.0966 1.4119 1.0927 1.4134 1.0938 1.4114 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 2 4 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 4 14 14 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 103.2814 113.8975 107.0325 114.6906 118.4903 121.8029 119.5962 120.2842 120.4059 119.3068 120.064 119.6619 120.254 119.6401 119.651 120.7087 119.9147 119.4757 120.6088 119.7269 119.774 120.4977 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001 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 15 15 2 2 14 14 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 14 5 6 5 6 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 1 8 1 8 1 7 1 115.7056 -116.4452 159.9629 -23.878 36.1608 -147.6801 175.623 -3.7292 -0.623 -179.9752 -175.6752 5.9511 0.4424 -177.9313 0.2867 -179.8667 179.646 -0.5075 0.0711 -179.5964 178.4351 -1.2324 179.7834 0.2329 -0.0615 -179.612 -179.9629 -0.4126 -0.2992 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.97476999999992 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 7.109307 0.000000 6.277669 1.372100 0.000000 4.867357 2.439232 1.410313 0.000000 4.341428 3.699392 2.429274 1.394768 0.000000 4.341459 2.845024 2.429348 1.394911 2.416001 0.000000 3.026658 4.854448 3.704907 2.415804 1.394809 2.789677 0.000000 3.026680 4.239757 3.705125 2.416081 2.789901 1.394920 2.416089 0.000000 2.077541 5.070769 4.200129 2.789816 2.416120 2.416119 1.394937 1.395048 0.000000 5.172907 4.040110 2.670028 2.162053 1.087069 3.405683 2.147612 3.876915 3.396609 0.000000 5.164192 2.533008 2.682974 2.169808 3.410254 1.086715 3.876146 2.139192 3.391027 4.318278 0.000000 3.120301 5.804769 4.569383 3.392844 2.142131 3.876678 1.087171 3.409190 2.167554 2.450986 4.963236 0.000000 3.120200 4.868114 4.569818 3.393291 3.876948 2.142496 3.409178 1.087213 2.167633 4.964001 2.438654 4.321261 0.000000 6.844856 2.043320 1.012177 2.110783 2.640160 3.345411 4.027602 4.521551 4.791659 2.449072 3.691153 4.716544 5.458915 0.000000 7.622084 0.972154 1.837231 2.967076 4.133607 3.427407 5.321080 4.793274 5.591091 4.371619 3.109023 6.232997 5.413276 2.258131 0.000000 4.8161833 0.3444000 0.3216929 -9.90927 -9.90795 -9.90039 -1.04222 -0.82112 -0.77064 -0.68941 -0.68788 -0.62251 -0.57605 -0.54530 -0.52695 -0.49922 -0.42415 -0.41502 -0.39899 -0.39668 -0.38284 -0.34734 -0.31653 -0.31099 -0.29893 -0.27259 -0.23348 -0.22832 -0.22310 -0.16886 -0.04234 -0.04029 -0.02254 0.01774 0.04166 0.04522 0.05218 0.05877 0.10373 0.10952 0.11500 0.15473 0.16062 0.16964 0.18812 0.21955 0.22668 0.27458 0.28319 0.29231 0.32553 0.32891 0.34412 0.34984 0.35947 0.37823 0.38494 0.39074 0.40890 0.42833 0.44088 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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 1.03327 0.96201 0.72734 1.06413 1.05975 0.28760 0.82881 0.85675 0.00818 0.04224 0.03337 1.13243 0.85929 0.96162 0.92434 1.13101 1.11165 1.17502 0.33886 0.36824 0.36113 1.15903 0.83131 0.81567 0.71674 0.91025 0.87985 1.30923 0.15550 0.12893 0.51542 1.17439 0.81408 0.77206 0.27253 0.81928 0.96630 0.80175 -0.08313 -0.23277 0.18592 1.17426 0.81417 0.74650 0.50942 0.91693 0.92295 0.82175 0.11144 0.12632 0.26495 1.17428 0.81415 0.74858 0.51630 0.92651 0.92594 0.80525 0.11105 0.11958 0.25505 1.17438 0.81409 0.75806 0.49051 0.92585 0.93239 0.76735 -0.03308 0.07392 0.21598 1.17439 0.81408 0.75810 0.49630 0.91968 0.94196 0.76185 -0.09898 0.13031 0.21798 1.17440 0.81408 0.73983 0.66477 0.79402 0.93875 0.85218 0.02803 0.11510 0.30066 0.51818 0.25438 0.51395 0.21847 0.51776 0.23683 0.51789 0.23579 0.50074 0.20346 0.49874 0.14209 -3.9445 1.6481 1.6275 4.5743 -61.0209 -60.2244 -70.7088 -3.9882 -6.7203 -1.0310 2.9638 3.7603 -6.7241 -3.9882 -6.7203 -1.0310 -206.7364 18.3903 -0.0045 -58.4883 17.9118 25.9100 -62.6827 3.1715 0.1531 3.8827 -2429.8009 -337.2371 -95.4817 8.0704 -97.2335 48.5453 0.0523 0.9447 0.0116 -496.2629 -470.5686 -86.3690 -14.7595 -0.5549 23.0042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.97476999999992 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 7.174594 0.000000 6.402755 1.471879 0.000000 4.981491 2.427451 1.424041 0.000000 4.438761 3.716785 2.445663 1.421861 0.000000 4.441759 2.820421 2.482686 1.417259 2.453733 0.000000 3.109046 4.868908 3.740967 2.455792 1.409790 2.832834 0.000000 3.108161 4.224346 3.764740 2.450944 2.826877 1.411935 2.452414 0.000000 2.155687 5.065847 4.247427 2.825806 2.440479 2.444012 1.413366 1.411382 0.000000 5.276283 4.077816 2.674656 2.191498 1.096639 3.451075 2.168789 3.923478 3.431018 0.000000 5.284387 2.475257 2.723271 2.176082 3.442857 1.092681 3.925228 2.177645 3.435875 4.354044 0.000000 3.180374 5.835250 4.613326 3.444344 2.170195 3.926648 1.093830 3.446350 2.184731 2.487735 5.018994 0.000000 3.177842 4.862538 4.648179 3.438554 3.920649 2.170220 3.445957 1.093818 2.181870 5.017263 2.500781 4.354703 0.000000 6.903864 2.028275 1.029465 2.076641 2.638508 3.315839 4.027140 4.499210 4.776048 2.482720 3.635508 4.741941 5.443708 0.000000 7.669493 0.994034 1.956216 2.984799 4.279541 3.278275 5.424592 4.676157 5.579813 4.617202 2.799402 6.395534 5.243220 2.600028 0.000000 4.5542890 0.3335149 0.3115362 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 10777 LenC2= 2102 LenP2D= 7830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 8.58D-04 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -372.954862915902 -372.982410192896 -0.027547276994 -373.077006554558 -0.094596361662 -373.082162579317 -0.005156024759 -373.093142131975 -0.010979552658 -373.093562147354 -0.000420015379 -373.093594204978 -0.000032057624 -373.093595514988 -0.000001310009 -373.093596088649 -0.000000573661 -373.093596097590 -0.000000008941 -373.093596100632 -0.000000003042 -373.093596100658 -0.000000000026 -373.093596100669 -0.000000000011 -373.093596101 13 3.638933182067e+02 -1.637721034859e+03 5.146943778529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15329158. IVT= 52261 IEndB= 52261 NGot= 2818572288 MDV= 2804173982 LenX= 2804173982 LenY= 2804162932 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.55190397e+00 6.48416750e-01 6.40303078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.025217548 -0.003104302 -0.000075438 -0.019075158 -0.027079318 -0.013579526 0.047755962 0.040491190 0.000470498 -0.038667184 -0.006163790 0.000973969 0.003023095 0.015461317 -0.000734990 0.002388099 -0.019456842 0.000363353 0.001495375 0.011333164 0.000055322 0.000131655 -0.008953892 0.000240269 -0.002034913 -0.000355984 -0.000061465 -0.002469462 0.006080807 -0.000177331 -0.005376082 -0.001398522 -0.000602122 0.003787580 0.003244453 0.000017531 0.002873728 -0.003835212 -0.000032940 -0.003974983 0.006940484 -0.006408045 -0.015075262 -0.013203552 0.019550915 0.047755962 0.014330212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -373.111005987703 -373.111036838801 -0.000030851098 -373.111034904233 0.000001934568 -373.111038047900 -0.000003143667 -373.111038044765 0.000000003134 -373.111038099799 -0.000000055033 -373.111038101516 -0.000000001718 -373.111038101575 -0.000000000059 -373.111038101580 -0.000000000005 -373.111038101584 -0.000000000004 -373.111038102 10 3.633517104273e+02 -1.625504511734e+03 5.089242148101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15328443. IVT= 52261 IEndB= 52261 NGot= 2818572288 MDV= 2804173982 LenX= 2804173982 LenY= 2804162932 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= 5356 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 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 -18.814443 -14.068353 -9.958987 -9.949977 -9.923058 -9.921051 -9.920224 -9.913999 -0.993554 -0.820784 -0.771533 -0.690403 -0.683894 -0.622590 -0.569443 -0.544499 -0.494786 -0.487525 -0.425901 -0.414265 -0.402895 -0.389403 -0.386764 -0.345017 -0.319629 -0.313595 -0.286258 -0.264853 -0.238268 -0.233072 -0.232416 -0.186574 -0.063738 -0.050162 -0.041970 -0.004281 0.040664 0.047121 0.049947 0.054305 0.076230 0.092639 0.104938 0.146909 0.154241 0.161188 0.174629 0.208813 0.229844 0.260342 0.280313 0.283198 0.320044 0.327628 0.343225 0.347017 0.350651 0.377218 0.378137 0.387941 0.401708 0.421817 0.426247 0.433942 0.445087 0.469656 0.477943 0.488094 0.534588 0.607082 0.609309 0.621395 0.635773 0.646334 0.666367 0.692671 0.757237 0.766587 0.825019 0.862309 0.890109 0.908087 0.921422 0.934031 0.966701 0.988114 1.052367 1.072949 1.160008 1.206411 1.297902 1.394370 1.446760 1.573838 12.790850 22.262098 22.512732 22.555402 22.617971 22.670257 22.759146 31.464985 41.415322 29.119365 22.048437 15.956293 15.957970 15.955626 15.955528 15.955257 15.955160 2.455578 1.925308 1.706752 1.605319 1.413071 0.990412 1.452909 1.524113 1.295891 1.748657 1.382833 1.488975 1.393006 1.507111 1.418510 1.141935 1.361761 1.175546 1.319010 2.335116 1.136733 0.570896 0.931150 1.491627 1.249470 1.372970 1.703395 2.526846 0.267691 1.165374 0.421647 0.506933 1.616175 1.617706 1.289709 1.369017 1.366448 1.223937 1.582541 0.956669 1.199975 1.789134 1.308995 1.291633 1.257805 1.402106 1.443922 1.558976 1.797793 1.696074 1.343324 1.878874 1.600297 2.462055 1.947717 1.968956 2.238697 1.656235 1.722377 2.141408 2.304516 3.214616 2.022077 2.126246 2.497940 2.478470 2.482818 2.255826 2.227077 1.280763 2.709083 2.738135 2.513698 2.703596 2.586135 2.780513 2.962331 2.674274 2.850514 2.194728 2.471917 2.460100 2.650767 3.689588 3.495847 4.453259 2.825087 57.395361 57.385197 57.407065 57.386296 57.395461 57.381146 80.068111 105.852502 3.633517104273D+02 PT565S 2017-08-31T20:10:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O N C C C C C C H H H H H H 0.096551 -0.363598 -0.421929 0.509594 -0.408700 -0.396692 -0.119451 -0.115671 -0.421824 0.227445 0.267580 0.245411 0.246322 0.295797 0.359165 0.00000 -9.92105 -9.92022 -9.91400 -0.99355 -0.82078 -0.77153 -0.69040 -0.68389 -0.62259 -0.56944 -0.54450 -0.49479 -0.48753 -0.42590 -0.41426 -0.40289 -0.38940 -0.38676 -0.34502 -0.31963 -0.31359 -0.28626 -0.26485 -0.23827 -0.23307 -0.23242 -0.18657 -0.06374 -0.05016 -0.04197 -0.00428 0.04066 0.04712 0.04995 0.05431 0.07623 0.09264 0.10494 0.14691 0.15424 0.16119 0.17463 0.20881 0.22984 0.26034 0.28031 0.28320 0.32004 0.32763 0.34323 0.34702 0.35065 0.37722 0.37814 0.38794 0.40171 0.42182 0.42625 0.43394 0.44509 0.46966 0.47794 0.48809 0.53459 0.60708 0.60931 0.62139 0.63577 0.64633 0.66637 0.69267 0.75724 0.76659 0.82502 0.86231 0.89011 0.90809 0.92142 0.93403 0.96670 0.98811 1.05237 1.07295 1.16001 1.20641 1.29790 1.39437 1.44676 1.57384 12.79085 22.26210 22.51273 22.55540 22.61797 22.67026 22.75915 31.46499 41.41532 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 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0.81417 0.74800 0.53673 0.90592 0.91987 0.80314 0.09474 0.13163 0.26252 1.17434 0.81415 0.75093 0.52333 0.91839 0.91767 0.79002 0.09818 0.10458 0.25538 1.17442 0.81412 0.75845 0.50794 0.91901 0.92388 0.76377 -0.01543 0.06641 0.22259 1.17442 0.81411 0.75827 0.51368 0.90774 0.93785 0.76000 -0.08703 0.13140 0.22354 1.17452 0.81408 0.74380 0.66480 0.76581 0.92843 0.83262 0.07525 0.07960 0.28838 0.51337 0.25509 0.51062 0.22887 0.51374 0.23914 0.51375 0.24012 0.49873 0.20534 0.48376 0.14591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O N C C C C C C H H H H H H 0.084804 -0.413723 -0.369996 0.421843 -0.391066 -0.346989 -0.135163 -0.133968 -0.367298 0.231540 0.260516 0.247115 0.246132 0.295928 0.370325 0.00000 -1.17338092e+00 3.57378039e-01 2.83646687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9824 0.9084 0.7210 3.2000 -63.6306 -58.8954 -71.7949 -0.5202 -3.8548 -2.9294 1.1430 5.8783 -7.0213 -0.5202 -3.8548 -2.9294 -192.3610 17.2206 0.2701 -62.7405 4.1092 16.1831 -60.5606 2.5886 0.4574 9.3830 -2534.2218 -348.3510 -102.7927 71.7223 -42.7369 72.3426 -6.8462 39.2011 -5.1575 -495.3689 -494.1925 -89.8631 -32.2889 10.6121 30.1573 0 -373.1110381 6.261E-9 1.016E-4 0.8497916,4.3703369,-5.2201286,-0.3867805,-2.8659856,-2.1779675 C01 [X(C6H6I1N1O1)] -1.1733809 0.357378 0.2836467 @ 0.000005933 -0.000015520 -0.000019559 -0.000064727 -0.000046838 -0.000057740 0.000264514 -0.000008021 -0.000194792 -0.000361011 0.000033009 0.000107729 0.000197189 -0.000027055 -0.000026177 0.000263964 -0.000102423 0.000011690 0.000042181 0.000036453 -0.000000804 0.000013837 0.000041058 -0.000015834 -0.000212623 -0.000000633 0.000009248 -0.000016866 -0.000005443 0.000012929 -0.000048540 0.000059180 -0.000006402 0.000007629 -0.000028285 0.000004504 0.000002576 0.000009092 -0.000010400 -0.000046061 0.000049344 0.000108736 -0.000047995 0.000006082 0.000076873 228.97476999999992 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000155422 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.97476999999992 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26461.inp" -scrdir="/scratch/" chk=000155422-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 000155422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 16 14 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 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 (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| 0.000378 0.000113 0.007599 0.001886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 380.1175508858 103 235 103 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.97476999999992 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 7.174594 0.000000 6.402755 1.471879 0.000000 4.981490 2.427452 1.424041 0.000000 4.438760 3.716785 2.445663 1.421860 0.000000 4.441759 2.820421 2.482685 1.417259 2.453733 0.000000 3.109046 4.868908 3.740967 2.455792 1.409790 2.832834 0.000000 3.108161 4.224346 3.764740 2.450945 2.826877 1.411935 2.452414 0.000000 2.155686 5.065847 4.247427 2.825805 2.440479 2.444012 1.413366 1.411381 0.000000 5.276283 4.077816 2.674656 2.191499 1.096639 3.451075 2.168788 3.923479 3.431018 0.000000 5.284387 2.475258 2.723271 2.176082 3.442857 1.092681 3.925228 2.177646 3.435875 4.354045 0.000000 3.180374 5.835251 4.613326 3.444344 2.170195 3.926648 1.093830 3.446350 2.184731 2.487735 5.018994 0.000000 3.177842 4.862538 4.648179 3.438554 3.920650 2.170221 3.445957 1.093819 2.181870 5.017263 2.500781 4.354704 0.000000 6.903863 2.028275 1.029465 2.076641 2.638508 3.315838 4.027139 4.499210 4.776048 2.482720 3.635508 4.741941 5.443709 0.000000 7.669492 0.994034 1.956216 2.984799 4.279541 3.278274 5.424592 4.676156 5.579813 4.617202 2.799401 6.395534 5.243220 2.600028 0.000000 C6H6INO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.97476999999992 AuxInfo=1/0/N:7,8,5,6,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15IONC3C3C3C3C3C3HHHHHH/rB:;s2;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s7;s8;s3;s2;/rC:;;;;;;;;;;;;;;; 4.5542891 0.3335150 0.3115363 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= 10777 LenC2= 2102 LenP2D= 7830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 8.58D-04 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -372.994535745282 -373.014202021705 -0.019666276423 -373.093587925311 -0.079385903606 -373.101111264540 -0.007523339229 -373.110426449259 -0.009315184719 -373.110900982960 -0.000474533701 -373.110944481783 -0.000043498823 -373.110946279770 -0.000001797987 -373.110946875989 -0.000000596219 -373.110946888881 -0.000000012892 -373.110946897073 -0.000000008192 -373.110946897150 -0.000000000077 -373.110946897160 -0.000000000010 -373.110946897 13 3.633515496556e+02 -1.625504132823e+03 5.089240853839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15327993. IVT= 51811 IEndB= 51811 NGot= 939524096 MDV= 925126240 LenX= 925126240 LenY= 925115190 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523839 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=15319373. 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= 5356 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.73D-15 2.08D-09 XBig12= 3.66D+02 1.37D+01. AX will form 48 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.73D-15 2.08D-09 XBig12= 5.31D+01 1.32D+00. 45 vectors produced by pass 2 Test12= 4.73D-15 2.08D-09 XBig12= 6.55D-01 2.72D-01. 45 vectors produced by pass 3 Test12= 4.73D-15 2.08D-09 XBig12= 5.07D-04 3.54D-03. 32 vectors produced by pass 4 Test12= 4.73D-15 2.08D-09 XBig12= 7.44D-08 6.22D-05. 4 vectors produced by pass 5 Test12= 4.73D-15 2.08D-09 XBig12= 8.33D-12 4.63D-07. 1 vectors produced by pass 6 Test12= 4.73D-15 2.08D-09 XBig12= 9.56D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 220 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.788 -0.713 85.646 -2.999 -1.734 36.323 306.628 -2.008 174.702 -6.068 -2.690 52.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.300S 2017-08-31T20:12:21.000+02:00 -18.81444 -14.06835 -9.95899 -9.94999 -9.92306 -9.92105 -9.92023 -9.91400 -0.99355 -0.82079 -0.77154 -0.69041 -0.68390 -0.62260 -0.56945 -0.54450 -0.49479 -0.48752 -0.42591 -0.41427 -0.40290 -0.38941 -0.38676 -0.34502 -0.31963 -0.31360 -0.28626 -0.26485 -0.23827 -0.23304 -0.23243 -0.18658 -0.06375 -0.05017 -0.04197 -0.00428 0.04062 0.04712 0.04996 0.05431 0.07623 0.09264 0.10493 0.14691 0.15424 0.16118 0.17462 0.20882 0.22983 0.26034 0.28033 0.28320 0.32005 0.32762 0.34322 0.34701 0.35064 0.37720 0.37814 0.38794 0.40172 0.42180 0.42622 0.43391 0.44508 0.46966 0.47793 0.48808 0.53459 0.60708 0.60929 0.62139 0.63576 0.64632 0.66637 0.69266 0.75723 0.76653 0.82501 0.86229 0.89009 0.90807 0.92142 0.93401 0.96668 0.98811 1.05233 1.07294 1.16001 1.20642 1.29790 1.39437 1.44677 1.57384 12.79078 22.26209 22.51273 22.55540 22.61796 22.67025 22.75914 31.46499 41.41533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O N C C C C C C H H H H H H 0.084823 -0.413718 -0.369995 0.421853 -0.391034 -0.347055 -0.135224 -0.133877 -0.367357 0.231532 0.260550 0.247132 0.246125 0.295919 0.370325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 I O N C C C C C C 0.084823 -0.043393 -0.074077 0.421853 -0.159502 -0.086505 0.111908 0.112249 -0.367357 0.00000 -1.20288718e+00 2.80464464e-01 2.44053947e-01 1.71787999e+02 -7.13114891e-01 8.56460273e+01 -2.99852837e+00 -1.73351696e+00 3.63229598e+01 -7.1046 0.0002 0.0004 0.0005 5.2776 9.8192 67.8530 108.2822 150.3284 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 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 67.8494 108.2714 150.3271 212.3693 257.2094 290.1412 360.8777 404.7986 458.9631 498.3294 572.5222 622.3856 667.4012 694.3636 803.2434 823.7449 836.3892 936.8004 957.2414 966.9175 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