Gaussian 09 GINC-KIMIK2075 CBGUSER 000026009 EM64L-G09RevD.01 28-Apr-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 205.55419999999992 0 1 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14566.inp" -scrdir="/scratch/" chk=000026009.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 000026009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 7 14 22 14 7 10 17 7 8 9 11 18 12 19 14 15 16 13 20 13 21 1.7208 1.2438 1.3569 0.981 1.2243 1.3998 1.4453 1.0144 1.4542 1.3949 1.3949 1.395 1.0869 1.395 1.086 1.5017 1.0938 1.0928 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 14 7 7 10 7 7 8 2 2 5 6 6 11 6 6 12 5 5 5 14 14 15 8 8 13 9 9 13 1 1 11 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 10 17 17 8 9 9 5 6 6 11 18 18 12 19 19 14 15 16 15 16 16 13 20 20 13 21 21 11 12 12 4 10 10 111.91 123.5603 120.0701 116.1814 119.9685 120.0393 119.9922 122.487 120.5087 116.9949 120.0055 121.1499 118.8441 120.0023 122.4029 117.5671 109.2407 109.1618 108.7268 109.9479 109.4902 110.2484 119.9971 119.2014 120.8014 120.0007 119.2274 120.7708 119.9898 120.008 120.0022 123.3134 112.6823 123.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 22 22 10 10 17 17 7 7 7 17 17 17 8 8 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 5 5 15 15 16 16 8 8 20 20 9 9 21 21 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 7 7 7 7 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 4 10 2 6 2 6 14 15 16 14 15 16 2 5 2 5 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 3 4 3 4 3 4 1 12 1 12 1 11 1 11 -0.2847 -179.5471 0.0028 -178.8887 174.8226 -4.0688 89.9997 -30.2541 -150.5636 -85.0053 154.741 34.4315 -25.8619 153.0527 154.0861 -26.9993 179.9532 -0.3203 0.0052 179.7317 -179.9532 -1.9137 -0.0052 178.0343 0.0074 179.9197 -179.7254 0.187 -0.0074 179.6065 -178.1401 1.4737 -152.8238 27.9198 -33.0534 147.6902 88.2127 -91.0437 179.9217 -0.0199 0.0108 -179.9308 -179.9217 0.0199 0.4705 -179.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4817 LenP2D= 16314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00131 0.00346 0.01124 0.01762 0.01941 0.02132 0.02154 0.02157 0.02157 0.02158 0.02161 0.02171 0.02190 0.02242 0.03918 0.04715 0.05533 0.06565 0.09398 0.12407 0.13204 0.15265 0.15913 0.15995 0.16014 0.16153 0.20210 0.22008 0.22149 0.23321 0.24247 0.24764 0.24923 0.25111 0.25485 0.26803 0.28687 0.30343 0.33088 0.34481 0.34911 0.35162 0.35187 0.35231 0.35586 0.38314 0.40355 0.42291 0.42766 0.45136 0.46399 0.46523 0.46826 0.47753 0.49325 0.50436 0.51610 0.86181 0.94160 RFO step: Lambda=-1.26364049D-08. 1 2 0.00058004 0.00000049 0.00000036 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.44160 2.40786 2.62441 1.88111 2.36667 2.61214 2.75632 1.93343 2.84701 2.68032 2.68294 2.66297 2.06847 2.66723 2.07120 2.86535 2.09310 2.09209 2.66321 2.06656 2.66213 2.06629 1.92130 2.09923 2.15054 2.03212 2.04118 2.16443 2.07746 2.10782 2.12879 2.04656 2.11172 2.05971 2.11174 2.10669 2.12083 2.05537 1.90100 1.94743 1.94622 1.91314 1.91422 1.84111 2.06987 2.11041 2.10290 2.07270 2.10886 2.10161 2.08019 2.07512 2.12786 2.15446 1.94104 2.18769 -0.00137 3.13904 -0.02093 3.12496 3.06405 -0.07325 3.12482 1.01047 -1.04344 0.03612 -2.07823 2.15105 -0.18512 2.95212 2.93995 -0.20599 3.13764 0.00243 0.01171 -3.12351 -3.13385 -0.01874 -0.00909 3.10601 -0.00504 3.13798 3.12999 -0.01018 -0.00007 3.13571 -3.11614 0.01963 3.12819 -0.01461 -1.01981 2.12057 0.99382 -2.14898 -3.14036 -0.00449 -0.00018 3.13568 -3.14029 0.00701 0.00710 -3.12878 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00002 0.00003 0.00004 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00012 0.00007 -0.00001 0.00004 -0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00025 -0.00011 -0.00013 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00006 -0.00009 0.00000 0.00008 0.00061 0.00053 -0.00074 -0.00082 -0.00131 -0.00159 -0.00146 -0.00006 -0.00033 -0.00020 0.00098 0.00106 0.00111 0.00119 -0.00003 0.00001 -0.00016 -0.00012 -0.00002 0.00003 0.00011 0.00017 0.00008 0.00009 0.00004 0.00005 0.00000 -0.00001 -0.00005 -0.00006 0.00007 0.00016 0.00019 0.00027 0.00011 0.00020 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00008 -0.00001 -0.00007 -0.00009 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00006 0.00001 0.00002 -0.00005 -0.00006 0.00007 -0.00001 0.00000 -0.00007 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00004 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00006 0.00011 0.00004 -0.00029 -0.00036 -0.00031 -0.00024 -0.00028 0.00006 0.00013 0.00009 0.00028 0.00035 0.00023 0.00030 0.00011 -0.00006 0.00015 -0.00002 -0.00008 -0.00004 -0.00013 -0.00009 -0.00007 -0.00009 0.00011 0.00008 0.00003 0.00007 -0.00001 0.00003 -0.00014 -0.00018 -0.00019 -0.00023 -0.00012 -0.00017 0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00005 -0.00005 0.00001 -0.00008 0.00001 -0.00012 0.00000 0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00011 0.00009 -0.00006 -0.00002 0.00006 -0.00004 -0.00005 -0.00003 0.00007 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00005 -0.00002 0.00002 0.00020 -0.00007 -0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00009 -0.00010 -0.00002 0.00002 0.00072 0.00057 -0.00103 -0.00118 -0.00163 -0.00183 -0.00174 0.00000 -0.00020 -0.00011 0.00125 0.00140 0.00134 0.00149 0.00007 -0.00006 -0.00001 -0.00014 -0.00010 -0.00001 -0.00002 0.00008 0.00001 0.00000 0.00015 0.00013 0.00003 0.00006 -0.00006 -0.00003 -0.00007 -0.00003 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00007 -0.00006 3.44152 2.40787 2.62429 1.88111 2.36672 2.61219 2.75634 1.93342 2.84699 2.68032 2.68296 2.66297 2.06848 2.66722 2.07119 2.86533 2.09311 2.09210 2.66322 2.06656 2.66214 2.06629 1.92139 2.09912 2.15063 2.03206 2.04116 2.16449 2.07742 2.10778 2.12877 2.04664 2.11174 2.05973 2.11169 2.10671 2.12086 2.05533 1.90095 1.94741 1.94624 1.91334 1.91415 1.84104 2.06989 2.11038 2.10291 2.07272 2.10882 2.10163 2.08021 2.07515 2.12782 2.15446 1.94113 2.18759 -0.00139 3.13906 -0.02021 3.12553 3.06302 -0.07443 3.12320 1.00865 -1.04518 0.03613 -2.07842 2.15094 -0.18387 2.95352 2.94129 -0.20450 3.13772 0.00237 0.01170 -3.12365 -3.13395 -0.01875 -0.00911 3.10609 -0.00502 3.13798 3.13014 -0.01004 -0.00003 3.13577 -3.11620 0.01961 3.12812 -0.01464 -1.01981 2.12061 0.99381 -2.14895 -3.14035 -0.00449 -0.00016 3.13570 -3.14032 0.00699 0.00703 -3.12884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.002969 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.091002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 7 14 22 14 7 10 17 7 8 9 11 18 12 19 14 15 16 13 20 13 21 1.8212 1.2742 1.3888 0.9954 1.2524 1.3823 1.4586 1.0231 1.5066 1.4184 1.4197 1.4092 1.0946 1.4114 1.096 1.5163 1.1076 1.1071 1.4093 1.0936 1.4087 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 14 7 7 10 7 7 8 2 2 5 6 6 11 6 6 12 5 5 5 14 14 15 8 8 13 9 9 13 1 1 11 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 10 17 17 8 9 9 5 6 6 11 18 18 12 19 19 14 15 16 15 16 16 13 20 20 13 21 21 11 12 12 4 10 10 110.0822 120.2773 123.2166 116.432 116.9509 124.0126 119.0299 120.7695 121.9707 117.2594 120.9927 118.0126 120.9937 120.7043 121.5149 117.7641 108.9192 111.5797 111.5102 109.615 109.6767 105.4879 118.5949 120.9176 120.4874 118.7569 120.8286 120.4136 119.1861 118.8956 121.9175 123.4414 111.2132 125.3453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 10 10 17 17 7 7 7 17 17 17 8 8 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 5 5 15 15 16 16 8 8 20 20 9 9 21 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 14 14 7 7 7 7 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 4 10 2 6 2 6 14 15 16 14 15 16 2 5 2 5 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 3 4 3 4 3 4 1 12 1 12 1 11 1 -0.0786 179.8537 -1.1992 179.0468 175.5569 -4.1972 179.0392 57.8959 -59.7846 2.0697 -119.0736 123.2459 -10.6068 169.144 168.4469 -11.8022 179.7738 0.1391 0.6709 -178.9638 -179.5562 -1.0739 -0.5209 177.9615 -0.2885 179.7932 179.3353 -0.583 -0.0038 179.6628 -178.5416 1.1249 179.2321 -0.8371 -58.4308 121.4999 56.9418 -123.1274 -179.9293 -0.2573 -0.0106 179.6613 -179.9253 0.4018 0.4067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.682304 0.000000 9.968377 4.143642 0.000000 8.385099 3.976115 2.272601 0.000000 6.717694 2.318787 3.567256 2.744838 0.000000 4.510672 2.344858 5.609279 4.487833 2.433553 0.000000 5.964899 1.243809 4.271740 3.555794 1.399793 1.454227 0.000000 3.999822 2.831968 6.424444 5.306970 3.669721 1.394866 2.467174 0.000000 4.000001 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0.04580 -0.03420 0.05048 -0.02195 -0.00951 -0.06163 0.02518 -0.45626 -0.44572 0.02789 -0.00020 -0.00071 0.00041 0.00068 -0.00275 -0.01593 0.00049 0.00087 0.00247 0.00228 -0.00120 0.00006 -0.00009 0.00239 -0.02542 0.01043 0.00118 0.00014 0.00000 0.00037 -0.00007 0.00001 -0.00002 -0.00053 0.00027 0.00011 0.00150 0.00016 0.00000 0.00009 0.00011 0.00002 0.00007 -0.00002 0.00001 0.00000 0.00758 -0.00106 0.00852 -0.00842 -0.00026 -0.00215 -0.02291 -0.00625 -0.03060 -0.06927 -0.01231 -0.05569 0.02736 -0.02440 -0.04773 0.01406 -0.01127 -0.00738 -0.00649 -0.03097 0.04225 0.01057 0.00830 0.01501 0.01516 0.03810 -0.06426 -0.05581 0.00438 0.01181 0.00289 -0.00120 -0.00443 -0.01206 -0.02698 0.04392 0.01075 -0.02810 -0.00694 -0.00599 -0.17401 0.04453 1.33605 0.06119 0.38059 0.09266 0.34652 0.21400 -0.11943 -0.20444 -0.04260 -0.46722 0.43290 0.58356 0.23207 -0.06974 -0.09494 -0.17641 0.19694 0.01737 0.07837 -0.06505 0.17457 -0.11217 -0.34291 -0.07261 -0.04321 -0.06279 0.18362 0.42129 -0.10415 -0.12799 -0.61697 -0.00704 -0.20384 -0.28990 0.07242 -0.13919 0.08031 -0.00478 -0.11928 -0.23349 0.09356 0.11519 0.12381 0.01216 -0.11136 0.26055 0.12048 -0.05792 -0.02135 0.02495 -0.05374 0.06882 -0.00360 -0.00599 0.02188 -0.25575 -0.32939 -0.32296 -0.17587 0.76463 -0.82158 0.97975 -0.39894 0.81100 0.48807 -1.13069 -0.21770 -0.32145 -0.11636 -0.23604 -0.00345 -0.32364 -0.02969 -0.14726 -0.19645 0.06487 0.33472 0.05876 0.50353 -0.10691 0.06676 0.42333 -0.04923 0.20119 0.36513 0.04427 -0.00148 0.00183 0.00137 -0.00402 -0.01205 0.00784 -0.00831 -0.00482 -0.05197 -0.05494 0.00513 0.00077 0.00130 0.00257 -0.00527 -0.00067 -0.00015 -0.00092 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97436 1.00991 1.08871 0.92289 1.78427 1.80269 1.80197 0.22817 0.22699 0.22740 0.69564 0.92657 0.91347 0.54460 0.93456 0.94265 1.13247 0.85923 0.97012 0.85417 1.29081 1.07312 1.03279 0.42068 0.23975 0.38097 1.13229 0.85944 0.95345 0.86235 1.08284 1.23035 1.16349 0.28247 0.45782 0.36323 1.13250 0.85920 0.97609 0.83865 1.21718 1.04908 1.12903 0.41147 0.35024 0.26080 1.15912 0.83121 0.82139 0.69586 0.95120 0.98275 1.19073 0.13070 0.14234 0.47687 1.17427 0.81388 0.75988 0.40251 0.91312 0.90655 0.83340 -0.05751 -0.16319 0.08579 1.17446 0.81396 0.79431 0.19706 0.91802 0.85221 0.75337 0.09296 0.05368 0.17558 1.17437 0.81399 0.75663 0.54593 0.91484 0.91574 0.79508 0.06868 0.18332 0.18840 1.17434 0.81400 0.75264 0.53845 0.92341 0.89671 0.81641 0.10732 0.12154 0.21990 1.17419 0.81426 0.73656 0.63631 0.78722 0.99897 0.91068 0.05025 0.23797 0.12693 1.17435 0.81406 0.75386 0.50604 0.92603 0.89086 0.81772 0.04095 0.06209 0.20814 1.17434 0.81405 0.75259 0.50364 0.91694 0.90723 0.81131 0.01297 0.15431 0.16768 1.17438 0.81398 0.75728 0.59530 0.80330 0.93694 0.85880 -0.04319 0.07380 0.18983 1.17460 0.81399 0.81533 0.17224 0.79762 0.74615 0.91933 0.08898 0.14189 0.11029 0.50458 0.20718 0.51306 0.22837 0.49878 0.18022 0.51293 0.20733 0.52088 0.24808 0.51515 0.22476 0.51586 0.22759 0.47662 0.13829 -1.3695 -2.6937 0.9251 3.1602 -79.5724 -86.7688 -87.8454 4.6902 0.3759 -10.3108 5.1565 -2.0399 -3.1165 4.6902 0.3759 -10.3108 -209.2957 -1.3855 11.3277 -16.5797 7.7306 -23.6065 -40.6071 9.7424 3.3792 6.5712 -4927.9528 -481.8793 -343.0709 82.0723 273.7532 75.7588 -24.4025 53.3344 -0.6911 -935.1237 -875.9998 -131.9817 -75.5555 8.6499 4.7877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.853974 0.000000 10.512841 5.110082 0.000000 8.826524 4.933131 2.326836 0.000000 6.933655 2.310058 3.655276 2.737306 0.000000 4.635356 2.434374 6.120903 4.940786 2.467416 0.000000 6.139740 1.274187 4.845784 4.117349 1.382286 1.506573 0.000000 4.101907 2.838267 7.321827 6.311306 3.728591 1.418366 2.493692 0.000000 4.102100 3.728140 6.432051 4.792530 2.944718 1.419749 2.584261 2.445780 0.000000 8.375296 2.774544 2.398269 2.462657 1.458582 3.825835 2.463987 4.952234 4.398445 0.000000 2.793965 4.244902 8.566719 7.327238 4.919749 2.460888 3.807650 1.409182 2.833184 6.239898 0.000000 2.789420 4.889581 7.815626 6.059322 4.352057 2.460537 3.868158 2.828873 1.411437 5.807970 2.463738 0.000000 1.821217 5.071053 8.758301 7.196255 5.143984 2.814144 4.318761 2.423424 2.426903 6.574047 1.409312 1.408738 0.000000 9.160822 4.258035 1.388777 1.252387 2.420892 4.871603 3.730116 6.145028 5.075181 1.516276 7.323138 6.446170 7.427216 0.000000 8.773032 2.758872 2.658090 3.173586 2.131354 4.202906 2.783410 5.137845 4.972544 1.107620 6.476190 6.346379 6.967487 2.157196 0.000000 8.763735 2.796546 2.647643 3.181959 2.130089 4.199869 2.794519 5.222928 4.869156 1.107087 6.542071 6.261818 6.959523 2.157586 1.762770 0.000000 6.709489 3.245293 3.836773 2.271754 1.023127 2.677941 2.122964 4.064293 2.634095 2.121984 5.057830 3.992072 5.003524 2.461167 2.864643 2.883929 0.000000 4.978242 2.462826 7.388507 6.708032 4.004236 2.160608 2.642254 1.094589 3.427171 4.996809 2.184604 3.923114 3.426669 6.343519 5.005363 5.160720 4.563593 0.000000 4.942160 4.105128 5.801924 3.951715 2.676998 2.200858 2.852861 3.451765 1.096032 4.044788 3.928562 2.152837 3.408698 4.423842 4.769589 4.571217 2.046190 4.346826 0.000000 2.924847 4.897568 9.494875 8.360635 5.878258 3.455088 4.676480 2.182955 3.926714 7.133117 1.093574 3.451068 2.178510 8.292467 7.279340 7.386341 6.092150 2.534736 5.021942 0.000000 2.916042 5.863560 8.273841 6.321788 5.027312 3.454910 4.763777 3.922221 2.183932 6.458265 3.450495 1.093433 2.177090 6.889947 7.076228 6.944406 4.483778 5.016476 2.482622 4.347928 0.000000 11.077811 6.031750 0.995441 2.423255 4.382542 6.838365 5.658064 8.100164 6.990457 3.272630 9.289534 8.333795 9.368688 1.966973 3.575078 3.568884 4.371233 8.243876 6.250164 10.254011 8.685746 0.000000 1.7757427 0.2083703 0.1870975 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4747 LenP2D= 15953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.66D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.06135089947 -1086.90629239833 0.155058501139 -1087.25362163315 -0.347329234824 -1087.28522772707 -0.031606093912 -1087.38387099037 -0.098643263301 -1087.38809577924 -0.004224788872 -1087.38912168842 -0.001025909178 -1087.38929793404 -0.000176245620 -1087.38931982796 -0.000021893929 -1087.38932253523 -0.000002707265 -1087.38936829897 -0.000045763740 -1087.38936842113 -0.000000122161 -1087.38936833288 0.000000088255 -1087.38936847296 -0.000000140086 -1087.38936847994 -0.000000006984 -1087.38936848030 -0.000000000356 -1087.38936848033 -0.000000000033 -1087.38936848033 0.000000000002 -1087.38936848 18 1.084140702165e+03 -4.377931365641e+03 1.297672262261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38807240e-01 -1.05976712e+00 3.63954440e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.043086194 -0.008555424 -0.007445017 -0.021600297 0.033778876 0.002168690 -0.019510065 0.014059022 0.015814891 0.012346490 -0.017541348 -0.034890403 0.013562333 -0.001453277 0.008620485 -0.000027653 -0.012160617 0.001041770 -0.017273897 -0.019092631 -0.000043273 0.004545378 0.009592124 -0.005291652 0.009656180 -0.009214324 0.001871394 0.009159107 0.010155473 0.005271864 0.002926766 0.010628328 -0.006195379 0.002889674 -0.012673399 0.006295133 -0.027017685 0.004709291 0.004710191 -0.001594820 0.002170793 0.011290617 -0.003160770 0.003429686 0.003686074 -0.006012507 -0.003803381 0.005557586 0.003685438 -0.002051987 -0.004787846 -0.005451532 0.003010861 0.000828610 -0.004254251 -0.002505215 0.003678460 0.004392715 0.002124786 -0.002599170 0.004284855 -0.003824751 0.001090566 -0.004631656 -0.000782888 -0.010673589 0.043086194 0.011950545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.40859923095 -1087.40861966283 -0.000020431876 -1087.40861965930 0.000000003531 -1087.40861971097 -0.000000051672 -1087.40861977438 -0.000000063410 -1087.40861977500 -0.000000000615 -1087.40861977503 -0.000000000036 -1087.40861977508 -0.000000000045 -1087.40861977507 0.000000000011 -1087.40861978 9 1.083225147702e+03 -4.326143952821e+03 1.272209947178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712116 -18.840882 -18.799172 -18.740693 -14.041888 -10.070154 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0.629031 0.665766 0.674385 0.678767 0.694483 0.729815 0.733834 0.753353 0.777695 0.782006 0.806905 0.813050 0.859548 0.870555 0.877482 0.907329 0.931683 0.949655 0.964867 0.999858 1.017942 1.029161 1.059540 1.063108 1.101178 1.126353 1.193732 1.239437 1.259796 1.322592 1.428596 1.440175 1.556219 1.650662 1.692753 5.865875 5.897765 5.900428 8.796708 22.249061 22.355191 22.468626 22.548051 22.555606 22.563302 22.645269 22.677500 22.757208 31.488273 41.426550 41.486452 41.556421 217.698168 137.016884 29.115946 29.117342 29.117733 22.045054 15.957553 15.957166 15.956663 15.956734 15.953711 15.954936 15.954713 15.954661 15.954401 21.398083 20.479061 20.497447 20.497682 2.512109 2.813451 2.435334 2.158918 1.873312 2.249855 1.773763 1.643192 1.989076 1.929997 1.550942 1.724309 1.568050 1.325705 1.805516 1.232583 1.875925 1.697255 1.534442 1.828902 1.648529 1.232211 1.528783 1.197582 2.246144 2.199908 1.464430 1.828325 1.583647 2.402862 1.831766 2.381750 2.409051 1.158783 1.843517 1.858709 2.388176 1.744414 2.298272 1.398684 2.654895 1.974459 1.596006 1.600694 1.198743 1.834432 1.302246 2.206323 2.292170 1.363937 1.437034 1.478178 1.551798 1.381873 1.673455 1.119687 1.555332 1.737223 1.332897 1.334268 1.863239 1.339759 1.350727 1.671320 1.397707 1.779892 1.777063 1.315184 1.560362 1.981909 1.836152 1.924026 2.158657 1.704536 1.690094 2.104790 1.523767 2.072584 2.557043 2.371052 1.484460 3.124019 2.055269 1.755153 2.499691 2.513118 2.787919 2.306984 2.430749 2.443810 3.387004 2.183566 2.715747 2.559171 2.415159 2.520104 3.222646 2.522400 2.687842 2.719797 2.631020 2.703723 2.787490 2.673270 2.877023 2.861189 2.919754 2.727487 2.852563 2.892492 2.930406 2.954296 2.783249 2.732270 3.088032 2.596664 3.042688 3.081966 3.079050 2.672345 2.714829 3.035589 2.746991 3.578455 3.210500 4.818067 5.101304 5.154132 16.518895 16.514853 16.580673 34.859406 57.409956 57.405643 57.408309 57.406004 57.395753 57.394629 57.390814 57.396496 57.382353 80.073485 105.854241 105.843675 105.844448 561.918102 1.083225147702D+03 PT2714.200S 2017-04-28T16:40:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C H H H H H H H H 0.007271 -0.254115 -0.387743 -0.224229 -0.382159 0.331313 0.174390 -0.356959 -0.364721 -0.473344 -0.194105 -0.215067 -0.160422 0.219576 0.288233 0.258577 0.321006 0.279740 0.231034 0.260091 0.256542 0.385093 0.00000 -10.07015 -10.01332 -9.98162 -9.97169 -9.93845 -9.93786 -9.93490 -9.93198 -9.92722 -9.19113 -7.01688 -7.00325 -7.00274 -1.04938 -0.97058 -0.95569 -0.86105 -0.82218 -0.77556 -0.71812 -0.70321 -0.68457 -0.60334 -0.57827 -0.56592 -0.55025 -0.51133 -0.46228 -0.45964 -0.45765 -0.44142 -0.42836 -0.42448 -0.40541 -0.40055 -0.39577 -0.36938 -0.36584 -0.35879 -0.34527 -0.34075 -0.32773 -0.30624 -0.29506 -0.27721 -0.26923 -0.25278 -0.23297 -0.23098 -0.21389 -0.08589 -0.07867 -0.06194 -0.02280 -0.00046 0.01251 0.05084 0.08395 0.08987 0.09687 0.11610 0.13022 0.13835 0.14768 0.15341 0.16716 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71212 -18.84088 -18.79917 -18.74069 -14.04189 -10.07015 -10.01332 -9.98162 -9.97169 -9.93845 -9.93786 -9.93490 -9.93198 -9.92722 -9.19113 -7.01688 -7.00325 -7.00274 -1.04938 -0.97058 -0.95569 -0.86105 -0.82218 -0.77556 -0.71812 -0.70321 -0.68457 -0.60334 -0.57827 -0.56592 -0.55025 -0.51133 -0.46228 -0.45964 -0.45765 -0.44142 -0.42836 -0.42448 -0.40541 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22402 0.97463 1.01034 1.08898 0.92831 1.78334 1.80207 1.80208 0.22876 0.22728 0.22788 0.67692 0.91553 0.90913 0.58970 0.94167 0.97209 1.13252 0.85920 0.97163 0.86486 1.30433 1.03828 1.03310 0.45171 0.24809 0.38087 1.13236 0.85937 0.95564 0.88468 1.00945 1.18026 1.25853 0.22275 0.39476 0.49765 1.13255 0.85916 0.97749 0.85501 1.26987 1.07924 1.02417 0.44036 0.24219 0.36611 1.15912 0.83117 0.82196 0.71124 0.94037 1.01460 1.16711 0.11943 0.19955 0.45291 1.17435 0.81390 0.75360 0.46938 0.89833 0.91698 0.79090 -0.06281 -0.26676 0.22631 1.17452 0.81403 0.79039 0.23035 0.90114 0.84267 0.75051 0.06917 0.06959 0.16617 1.17440 0.81401 0.75656 0.56396 0.90978 0.96065 0.73368 0.02752 0.18462 0.21309 1.17439 0.81403 0.75188 0.55901 0.92325 0.92668 0.76008 0.11699 0.06000 0.24168 1.17422 0.81428 0.73564 0.63323 0.78129 0.91597 0.97718 0.03431 0.10655 0.21644 1.17438 0.81408 0.75346 0.52880 0.93739 0.91114 0.76983 0.08290 0.01526 0.22666 1.17438 0.81408 0.75315 0.52146 0.90338 0.94045 0.77408 -0.02346 0.13967 0.22738 1.17453 0.81398 0.75538 0.63066 0.76568 0.94505 0.81439 -0.03606 -0.01375 0.24489 1.17467 0.81399 0.81015 0.23488 0.81478 0.88642 0.72459 0.08992 0.11357 0.16610 0.50118 0.21406 0.50171 0.21412 0.48559 0.16690 0.50763 0.20933 0.51666 0.26460 0.51082 0.22852 0.51106 0.22981 0.47024 0.13721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C H H H H H H H H -0.046577 -0.284579 -0.395441 -0.246138 -0.417460 0.285812 0.191448 -0.338284 -0.327976 -0.389112 -0.213901 -0.224572 -0.094744 0.170947 0.284761 0.284174 0.347502 0.283040 0.218745 0.260668 0.259124 0.392559 0.00000 -1.06424532e+00 -8.17327462e-01 -1.89317194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7050 -2.0774 -0.4812 3.4445 -76.9984 -90.7489 -90.4415 8.2672 1.0458 -3.2330 9.0645 -4.6860 -4.3785 8.2672 1.0458 -3.2330 -264.7959 29.0110 -16.0303 -12.2814 -6.9556 -7.9628 -45.4382 11.6434 -8.8953 6.9749 -5269.1778 -770.8809 -138.4776 340.3677 143.6584 -40.3966 -81.2574 79.6255 -63.7469 -1004.8515 -1002.4390 -158.4435 -27.2348 23.2554 -12.6766 0 -1087.4086198 4.059E-9 1.565E-5 6.7392379,-3.4839093,-3.2553286,6.1464885,0.7775329,-2.4036301 C01 [X(C9H8Cl1N1O3)] -1.0642453 -0.8173275 -0.1893172 @ -0.000023636 0.000001744 0.000008819 -0.000002833 0.000019058 -0.000007971 0.000033085 -0.000010318 -0.000008251 0.000017071 -0.000025435 -0.000004695 0.000004781 -0.000038380 0.000043304 -0.000009345 0.000011358 0.000003785 0.000008563 -0.000004823 -0.000020193 0.000000348 -0.000004991 0.000005320 0.000010608 -0.000012289 -0.000002318 -0.000006034 0.000009041 -0.000021991 -0.000009232 -0.000002357 -0.000000401 -0.000015346 0.000002885 0.000007169 0.000042912 -0.000011690 -0.000002470 -0.000045918 0.000045279 0.000020538 0.000001841 0.000007942 -0.000001105 0.000001092 0.000005056 -0.000005043 -0.000004953 0.000009770 -0.000019451 0.000003726 0.000002154 -0.000007797 -0.000000474 -0.000000544 0.000007067 0.000001698 0.000000083 -0.000001597 -0.000001782 -0.000005184 0.000007819 -0.000006171 0.000001640 -0.000000538 205.55419999999992 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000026009 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1458.inp" -scrdir="/scratch/" chk=000026009-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 000026009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000079 0.000031 0.118420 0.036264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.333433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.3002412628 164 380 164 55 55 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.853975 0.000000 10.512840 5.110082 0.000000 8.826523 4.933131 2.326835 0.000000 6.933655 2.310058 3.655276 2.737307 0.000000 4.635356 2.434374 6.120902 4.940786 2.467416 0.000000 6.139739 1.274187 4.845784 4.117349 1.382287 1.506573 0.000000 4.101907 2.838267 7.321827 6.311306 3.728592 1.418366 2.493692 0.000000 4.102100 3.728140 6.432051 4.792530 2.944718 1.419750 2.584261 2.445780 0.000000 8.375296 2.774544 2.398269 2.462657 1.458582 3.825836 2.463987 4.952234 4.398445 0.000000 2.793965 4.244903 8.566718 7.327238 4.919749 2.460888 3.807649 1.409182 2.833185 6.239898 0.000000 2.789420 4.889581 7.815626 6.059322 4.352057 2.460537 3.868158 2.828872 1.411437 5.807970 2.463738 0.000000 1.821216 5.071053 8.758301 7.196255 5.143984 2.814144 4.318761 2.423425 2.426904 6.574047 1.409312 1.408738 0.000000 9.160822 4.258035 1.388776 1.252388 2.420892 4.871603 3.730116 6.145028 5.075181 1.516276 7.323138 6.446170 7.427216 0.000000 8.773032 2.758871 2.658090 3.173587 2.131354 4.202906 2.783410 5.137845 4.972544 1.107620 6.476190 6.346379 6.967487 2.157196 0.000000 8.763735 2.796546 2.647643 3.181959 2.130089 4.199869 2.794519 5.222928 4.869156 1.107088 6.542071 6.261818 6.959524 2.157586 1.762770 0.000000 6.709489 3.245294 3.836772 2.271754 1.023127 2.677942 2.122965 4.064294 2.634095 2.121984 5.057830 3.992072 5.003524 2.461167 2.864644 2.883930 0.000000 4.978242 2.462826 7.388507 6.708033 4.004236 2.160608 2.642253 1.094589 3.427172 4.996809 2.184605 3.923114 3.426670 6.343519 5.005363 5.160720 4.563594 0.000000 4.942159 4.105128 5.801924 3.951715 2.676999 2.200858 2.852862 3.451766 1.096032 4.044788 3.928563 2.152837 3.408698 4.423843 4.769590 4.571217 2.046190 4.346827 0.000000 2.924847 4.897569 9.494875 8.360635 5.878258 3.455088 4.676480 2.182955 3.926715 7.133117 1.093575 3.451069 2.178511 8.292468 7.279341 7.386341 6.092151 2.534737 5.021943 0.000000 2.916042 5.863561 8.273841 6.321788 5.027313 3.454910 4.763778 3.922221 2.183932 6.458265 3.450495 1.093434 2.177090 6.889947 7.076228 6.944407 4.483778 5.016476 2.482622 4.347928 0.000000 11.077810 6.031750 0.995441 2.423256 4.382542 6.838365 5.658065 8.100164 6.990457 3.272630 9.289534 8.333795 9.368688 1.966972 3.575078 3.568883 4.371233 8.243876 6.250165 10.254011 8.685746 0.000000 C9H8ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:8,9,11,12,10,6,13,14,7,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22ClO1OO1NC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s6;s6;s5;s8;s9;s1s11s12;s3s4s10;s10;s10;s5;s8;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7757424 0.2083703 0.1870975 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= 5460 NPrTT= 27812 LenC2= 4747 LenP2D= 15953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.66D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.09841241919 -1086.23446898844 0.863943430752 -1086.87890388384 -0.644434895404 -1087.31007440736 -0.431170523517 -1087.36959698882 -0.059522581460 -1087.39290157265 -0.023304583830 -1087.40551597333 -0.012614400681 -1087.40841653719 -0.002900563857 -1087.40855324669 -0.000136709496 -1087.40858682501 -0.000033578320 -1087.40862889242 -0.000042067416 -1087.40862701023 0.000001882190 -1087.40862944892 -0.000002438689 -1087.40862945920 -0.000000010276 -1087.40862953449 -0.000000075289 -1087.40862954226 -0.000000007779 -1087.40862954266 -0.000000000399 -1087.40862954267 -0.000000000009 -1087.40862954266 0.000000000010 -1087.40862954 19 1.083225052882e+03 -4.326143725329e+03 1.272209801641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.55D+02 1.07D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 1.20D+02 2.26D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 4.87D-01 1.61D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 6.91D-04 4.70D-03. 57 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 1.60D-07 4.10D-05. 14 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 2.51D-11 7.34D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 4.89D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.262 -9.383 122.349 -3.051 -2.894 52.878 322.937 -30.966 279.886 -8.768 -6.625 78.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772.900S 2017-04-29T02:27:43.000+02:00 -100.71212 -18.84088 -18.79917 -18.74070 -14.04189 -10.07015 -10.01331 -9.98163 -9.97169 -9.93845 -9.93787 -9.93491 -9.93198 -9.92723 -9.19114 -7.01689 -7.00326 -7.00274 -1.04938 -0.97058 -0.95569 -0.86106 -0.82218 -0.77556 -0.71812 -0.70321 -0.68457 -0.60334 -0.57827 -0.56592 -0.55025 -0.51133 -0.46228 -0.45964 -0.45765 -0.44142 -0.42836 -0.42448 -0.40541 -0.40055 -0.39577 -0.36939 -0.36584 -0.35879 -0.34528 -0.34076 -0.32773 -0.30624 -0.29506 -0.27722 -0.26922 -0.25278 -0.23297 -0.23098 -0.21390 -0.08589 -0.07867 -0.06194 -0.02280 -0.00046 0.01252 0.05084 0.08395 0.08987 0.09687 0.11611 0.13022 0.13834 0.14768 0.15340 0.16716 0.17146 0.18130 0.19776 0.20572 0.22191 0.23964 0.24078 0.25476 0.25813 0.27696 0.27980 0.29467 0.31080 0.31668 0.32413 0.33136 0.33740 0.34333 0.35881 0.36443 0.37301 0.38285 0.38989 0.39493 0.39899 0.41749 0.44543 0.44789 0.46007 0.47385 0.48544 0.49924 0.50871 0.51054 0.55633 0.56566 0.57872 0.60071 0.61035 0.62313 0.62904 0.66579 0.67438 0.67876 0.69453 0.72984 0.73385 0.75336 0.77771 0.78201 0.80691 0.81306 0.85955 0.87057 0.87748 0.90734 0.93166 0.94964 0.96486 0.99986 1.01795 1.02914 1.05954 1.06311 1.10118 1.12640 1.19371 1.23943 1.25979 1.32261 1.42860 1.44020 1.55622 1.65066 1.69276 5.86586 5.89774 5.90040 8.79669 22.24906 22.35519 22.46862 22.54804 22.55560 22.56330 22.64527 22.67749 22.75720 31.48828 41.42655 41.48645 41.55641 217.69816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C H H H H H H H H -0.046550 -0.284586 -0.395455 -0.246151 -0.417477 0.285980 0.191393 -0.338238 -0.328138 -0.389107 -0.213921 -0.224529 -0.094771 0.170985 0.284750 0.284175 0.347496 0.283037 0.218771 0.260678 0.259100 0.392558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N C C C C C C C C C -0.046550 -0.284586 -0.002897 -0.246151 -0.069982 0.285980 0.191393 -0.055201 -0.109367 0.179818 0.046757 0.034571 -0.094771 0.170985 0.00000 -1.07529397e+00 -8.23112097e-01 -5.17695574e-02 1.97262008e+02 -9.38312077e+00 1.22349231e+02 -3.05114196e+00 -2.89407845e+00 5.28781442e+01 -8.7499 -2.3882 0.0021 0.0028 0.0028 7.6746 14.3271 42.1496 54.2925 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 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