Gaussian 09 GINC-KIMIK2124 CBGUSER 000052735 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 325.96119999999985 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,6,7,8,9,10,12,11,13,1,3,2,4,5/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9;s3s8;s4s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29455.inp" -scrdir="/scratch/" chk=000052735.chk nprocshared=8 mem=31GB #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 000052735 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 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 17 18 19 10 11 12 13 6 7 8 20 21 9 22 23 10 12 11 13 14 15 16 17 18 24 19 25 18 26 19 27 28 29 1.727 1.7271 1.7269 1.7268 1.42 1.4215 1.4986 1.096 1.096 1.5005 1.096 1.096 1.3949 1.395 1.3939 1.394 1.3949 1.3949 1.3951 1.395 1.3947 1.0871 1.3948 1.0871 1.3948 1.087 1.3949 1.0872 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 5 8 8 20 5 5 5 9 9 22 6 6 10 7 7 11 1 1 8 2 2 9 3 3 8 4 4 9 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 20 21 20 21 21 9 22 23 22 23 23 10 12 12 11 13 13 8 14 14 9 15 15 8 16 16 9 17 17 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 111.5853 109.1237 110.0582 110.0616 111.6803 111.6766 104.1632 109.0511 110.0554 110.0531 111.6987 111.6803 104.231 119.9938 120.0059 120.0003 119.9306 119.9358 120.1336 121.5543 118.4477 119.9979 121.6236 118.4373 119.9391 121.5421 118.4684 119.9895 121.6034 118.4734 119.9232 120.008 120.9227 119.0693 120.0005 120.9318 119.0677 120.0053 120.9195 119.0752 120.0081 120.9194 119.0725 119.9991 120.0015 119.9994 119.9955 120.0023 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 6 6 6 5 5 20 20 21 21 5 5 22 22 23 23 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 1 1 8 8 2 2 9 9 3 3 8 8 4 4 9 9 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 8 20 21 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 1 14 1 14 3 16 3 16 2 15 2 15 4 17 4 17 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 29 -179.9998 57.1218 -57.1239 179.9997 57.1479 -57.173 90.0037 -90.0169 -148.0927 31.8866 -31.9016 148.0778 89.9943 -90.0216 -148.1432 31.8409 -31.8531 148.1309 -0.1031 179.9794 179.9175 0.0 -0.0022 -179.9803 179.9772 -0.001 -0.0971 179.9798 179.9189 -0.0042 -0.0061 -179.9836 179.978 0.0004 -179.9201 0.0565 0.0 179.9766 -179.9248 0.0571 0.0007 179.9826 -179.9769 0.016 0.0019 179.9948 -179.9713 0.0269 0.0069 -179.9949 0.001 179.996 -179.9761 0.0189 0.0066 179.991 -179.9756 0.0088 -0.0019 -179.9969 -179.995 0.01 -0.0104 -179.9948 179.9913 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 11325 NPrTT= 55040 LenC2= 9473 LenP2D= 28732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.77D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00759 0.00784 0.01407 0.01427 0.01563 0.01568 0.02135 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02163 0.02163 0.02166 0.06717 0.06732 0.06868 0.07465 0.11229 0.11311 0.13775 0.13778 0.15717 0.16000 0.16000 0.16000 0.16000 0.16000 0.16453 0.22063 0.22082 0.22119 0.22386 0.23510 0.23510 0.24900 0.24995 0.24996 0.25000 0.25000 0.25000 0.25043 0.25505 0.28509 0.32410 0.32823 0.32834 0.32842 0.33275 0.34124 0.34127 0.34131 0.34435 0.35146 0.35152 0.35156 0.35226 0.35272 0.35326 0.40713 0.42346 0.42358 0.42385 0.42653 0.42993 0.46430 0.46462 0.46470 0.46481 0.46493 0.46531 0.46610 0.51215 RFO step: Lambda=-1.58021269D-05. 1 2 3 0.00258338 0.00000363 0.00000000 0.00000208 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.45098 3.45092 3.45097 3.45090 2.79138 2.79148 2.85501 2.09735 2.09734 2.85480 2.09733 2.09733 2.68297 2.68297 2.68308 2.68308 2.66116 2.66115 2.66115 2.66115 2.66788 2.06593 2.66786 2.06593 2.66787 2.06594 2.66786 2.06593 2.06885 2.06885 1.93247 1.87510 1.91559 1.91558 1.92506 1.92507 1.90728 1.87514 1.91548 1.91548 1.92514 1.92516 1.90726 2.13480 2.13478 2.01348 2.13484 2.13483 2.01337 2.08728 2.04322 2.15269 2.08721 2.04324 2.15273 2.08728 2.04321 2.15269 2.08723 2.04322 2.15273 2.07328 2.09610 2.11380 2.07328 2.09609 2.11381 2.07328 2.09611 2.11379 2.07329 2.09611 2.11379 2.10096 2.09111 2.09111 2.10097 2.09111 2.09110 -3.14150 1.04829 -1.04810 -3.14156 1.04816 -1.04808 1.56159 -1.56168 -2.63424 0.52568 -0.52577 2.63415 1.56162 -1.56159 -2.63426 0.52572 -0.52569 2.63429 0.01377 -3.12393 3.13822 0.00053 -0.01377 3.12402 -3.13822 -0.00043 0.01384 -3.12388 3.13824 0.00052 -0.01382 3.12397 -3.13822 -0.00043 -3.13774 0.00177 0.00005 3.13956 -3.13775 0.00174 0.00006 3.13956 3.13764 -0.00175 -0.00024 -3.13963 3.13764 -0.00176 -0.00024 -3.13964 -0.00076 3.14134 -3.14024 0.00186 -0.00077 3.14133 -3.14024 0.00186 0.00085 -3.14126 3.14022 -0.00189 0.00085 -3.14125 3.14023 -0.00187 -0.00013 -0.00012 -0.00013 -0.00011 0.00078 0.00077 -0.00103 -0.00048 -0.00048 -0.00099 -0.00048 -0.00048 -0.00069 -0.00069 -0.00073 -0.00073 -0.00053 -0.00053 -0.00052 -0.00053 -0.00012 -0.00017 -0.00011 -0.00017 -0.00011 -0.00017 -0.00011 -0.00016 -0.00017 -0.00017 -0.00084 -0.00029 0.00001 0.00001 0.00020 0.00020 -0.00013 -0.00030 0.00001 0.00001 0.00020 0.00020 -0.00013 -0.00005 -0.00004 0.00009 -0.00006 -0.00006 0.00011 0.00003 -0.00011 0.00007 0.00004 -0.00011 0.00007 0.00003 -0.00011 0.00007 0.00004 -0.00011 0.00007 -0.00003 0.00015 -0.00012 -0.00003 0.00015 -0.00012 -0.00003 0.00015 -0.00012 -0.00003 0.00015 -0.00012 -0.00018 0.00009 0.00009 -0.00018 0.00009 0.00009 0.00000 -0.00008 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00213 0.00214 0.00213 0.00215 0.00163 0.00161 -0.00045 -0.00082 -0.00082 -0.00044 -0.00081 -0.00081 -0.00045 -0.00045 -0.00045 -0.00045 -0.00062 -0.00063 -0.00062 -0.00063 -0.00011 -0.00031 -0.00011 -0.00032 -0.00011 -0.00032 -0.00011 -0.00031 -0.00013 -0.00013 -0.00083 -0.00023 -0.00086 -0.00086 0.00039 0.00040 0.00112 -0.00020 -0.00085 -0.00086 0.00040 0.00040 0.00108 0.00073 0.00073 -0.00146 0.00073 0.00074 -0.00147 -0.00054 -0.00065 0.00119 -0.00055 -0.00065 0.00120 -0.00054 -0.00065 0.00119 -0.00054 -0.00066 0.00120 -0.00038 0.00001 0.00037 -0.00038 0.00001 0.00037 -0.00038 0.00002 0.00037 -0.00038 0.00001 0.00037 -0.00016 0.00008 0.00008 -0.00016 0.00008 0.00008 -0.00001 0.00015 -0.00016 0.00000 0.00013 -0.00013 -0.00010 0.00010 -0.00106 -0.00086 0.00085 0.00105 -0.00009 0.00010 -0.00102 -0.00082 0.00083 0.00103 0.00108 0.00067 0.00091 0.00050 -0.00113 -0.00064 -0.00096 -0.00047 0.00107 0.00064 0.00090 0.00048 -0.00111 -0.00061 -0.00095 -0.00045 -0.00061 -0.00041 -0.00021 -0.00001 -0.00062 -0.00042 -0.00020 -0.00001 0.00063 0.00044 0.00015 -0.00005 0.00063 0.00044 0.00014 -0.00005 -0.00014 0.00018 -0.00034 -0.00002 -0.00013 0.00017 -0.00033 -0.00003 0.00017 -0.00015 0.00036 0.00005 0.00016 -0.00014 0.00036 0.00005 -0.00120 -0.00117 -0.00120 -0.00116 0.00132 0.00131 -0.00295 -0.00075 -0.00075 -0.00285 -0.00075 -0.00074 -0.00102 -0.00101 -0.00110 -0.00110 -0.00057 -0.00056 -0.00057 -0.00056 0.00007 -0.00019 0.00009 -0.00019 0.00008 -0.00020 0.00009 -0.00019 -0.00034 -0.00034 -0.00292 -0.00137 0.00022 0.00022 0.00110 0.00108 -0.00124 -0.00142 0.00027 0.00029 0.00104 0.00103 -0.00120 -0.00050 -0.00047 0.00097 -0.00053 -0.00053 0.00106 0.00053 -0.00003 -0.00050 0.00058 -0.00004 -0.00054 0.00054 -0.00003 -0.00051 0.00056 -0.00002 -0.00054 0.00024 0.00085 -0.00110 0.00024 0.00086 -0.00110 0.00024 0.00085 -0.00109 0.00024 0.00085 -0.00109 -0.00044 0.00022 0.00022 -0.00045 0.00022 0.00023 -0.00001 -0.00065 0.00061 0.00000 -0.00057 0.00055 0.00006 -0.00002 0.00013 0.00005 0.00000 -0.00008 0.00006 -0.00007 0.00014 0.00000 -0.00001 -0.00015 0.00060 0.00109 0.00066 0.00115 -0.00048 -0.00124 -0.00054 -0.00130 0.00053 0.00107 0.00064 0.00118 -0.00045 -0.00120 -0.00057 -0.00132 0.00024 -0.00033 -0.00024 -0.00081 0.00027 -0.00030 -0.00026 -0.00083 -0.00022 0.00021 0.00052 0.00095 -0.00021 0.00023 0.00052 0.00096 -0.00063 -0.00116 -0.00004 -0.00057 -0.00062 -0.00114 -0.00005 -0.00057 0.00049 0.00102 0.00006 0.00059 0.00050 0.00102 0.00006 0.00057 0.00093 0.00097 0.00094 0.00099 0.00295 0.00292 -0.00340 -0.00157 -0.00156 -0.00329 -0.00155 -0.00155 -0.00147 -0.00146 -0.00155 -0.00155 -0.00119 -0.00119 -0.00118 -0.00119 -0.00004 -0.00051 -0.00002 -0.00051 -0.00003 -0.00051 -0.00002 -0.00050 -0.00046 -0.00047 -0.00375 -0.00159 -0.00064 -0.00064 0.00149 0.00148 -0.00013 -0.00161 -0.00057 -0.00057 0.00144 0.00142 -0.00013 0.00023 0.00026 -0.00049 0.00021 0.00021 -0.00042 -0.00001 -0.00068 0.00069 0.00004 -0.00069 0.00066 0.00000 -0.00068 0.00068 0.00002 -0.00068 0.00066 -0.00014 0.00087 -0.00073 -0.00014 0.00087 -0.00073 -0.00015 0.00087 -0.00072 -0.00015 0.00086 -0.00072 -0.00060 0.00030 0.00030 -0.00062 0.00030 0.00031 -0.00002 -0.00050 0.00045 0.00000 -0.00044 0.00042 -0.00004 0.00008 -0.00093 -0.00081 0.00085 0.00097 -0.00003 0.00003 -0.00088 -0.00083 0.00082 0.00088 0.00168 0.00176 0.00157 0.00165 -0.00161 -0.00187 -0.00151 -0.00177 0.00159 0.00171 0.00155 0.00166 -0.00156 -0.00181 -0.00152 -0.00177 -0.00037 -0.00075 -0.00045 -0.00083 -0.00035 -0.00072 -0.00046 -0.00084 0.00042 0.00065 0.00067 0.00091 0.00042 0.00067 0.00067 0.00091 -0.00077 -0.00098 -0.00038 -0.00060 -0.00076 -0.00097 -0.00038 -0.00059 0.00066 0.00087 0.00043 0.00064 0.00066 0.00087 0.00042 0.00063 3.45191 3.45189 3.45191 3.45189 2.79433 2.79440 2.85160 2.09578 2.09578 2.85151 2.09578 2.09578 2.68150 2.68151 2.68154 2.68154 2.65997 2.65996 2.65997 2.65997 2.66784 2.06543 2.66784 2.06543 2.66784 2.06543 2.66784 2.06543 2.06838 2.06838 1.92872 1.87351 1.91494 1.91494 1.92655 1.92654 1.90715 1.87353 1.91491 1.91491 1.92658 1.92658 1.90714 2.13503 2.13503 2.01299 2.13505 2.13504 2.01296 2.08727 2.04253 2.15338 2.08724 2.04255 2.15339 2.08728 2.04253 2.15337 2.08725 2.04254 2.15339 2.07313 2.09697 2.11307 2.07314 2.09696 2.11308 2.07314 2.09698 2.11307 2.07314 2.09697 2.11307 2.10036 2.09141 2.09141 2.10036 2.09141 2.09141 -3.14152 1.04779 -1.04765 -3.14156 1.04772 -1.04766 1.56155 -1.56160 -2.63517 0.52487 -0.52492 2.63512 1.56159 -1.56156 -2.63514 0.52489 -0.52486 2.63517 0.01545 -3.12217 3.13979 0.00218 -0.01538 3.12215 -3.13973 -0.00220 0.01544 -3.12217 3.13979 0.00218 -0.01539 3.12216 -3.13974 -0.00220 -3.13811 0.00102 -0.00040 3.13873 -3.13810 0.00102 -0.00040 3.13872 3.13806 -0.00109 0.00044 -3.13872 3.13807 -0.00109 0.00043 -3.13873 -0.00153 3.14036 -3.14063 0.00126 -0.00153 3.14036 -3.14063 0.00127 0.00151 -3.14038 3.14064 -0.00125 0.00152 -3.14038 3.14065 -0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001032 0.000250 0.009782 0.002585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477445e-05 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 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 17 18 19 10 11 12 13 6 7 8 20 21 9 22 23 10 12 11 13 14 15 16 17 18 24 19 25 18 26 19 27 28 29 1.8262 1.8261 1.8262 1.8261 1.4771 1.4772 1.5108 1.1099 1.1099 1.5107 1.1099 1.1099 1.4198 1.4198 1.4198 1.4198 1.4082 1.4082 1.4082 1.4082 1.4118 1.0932 1.4118 1.0932 1.4118 1.0932 1.4118 1.0932 1.0948 1.0948 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 5 8 8 20 5 5 5 9 9 22 6 6 10 7 7 11 1 1 8 2 2 9 3 3 8 4 4 9 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 20 21 20 21 21 9 22 23 22 23 23 10 12 12 11 13 13 8 14 14 9 15 15 8 16 16 9 17 17 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 110.7225 107.4355 109.755 109.7547 110.2977 110.2983 109.279 107.4377 109.7491 109.749 110.3025 110.3035 109.2782 122.3149 122.3138 115.3636 122.3175 122.317 115.3579 119.5921 117.0676 123.34 119.5882 117.0691 123.3424 119.5924 117.0672 123.34 119.5894 117.068 123.3422 118.7899 120.0979 121.112 118.7902 120.0972 121.1124 118.7903 120.0982 121.1114 118.7905 120.098 121.1114 120.3761 119.8119 119.812 120.3768 119.8118 119.8114 -DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 6 6 6 5 5 20 20 21 21 5 5 22 22 23 23 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 1 1 8 8 2 2 9 9 3 3 8 8 4 4 9 9 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 8 20 21 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 1 14 1 14 3 16 3 16 2 15 2 15 4 17 4 17 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 -179.9949 60.0626 -60.0518 -179.9983 60.0554 -60.0508 89.4724 -89.4777 -150.9309 30.119 -30.1243 150.9256 89.4744 -89.4723 -150.9319 30.1214 -30.1198 150.9335 0.789 -178.9879 179.807 0.0301 -0.7888 178.9933 -179.8069 -0.0248 0.7932 -178.9852 179.8081 0.0298 -0.792 178.9903 -179.8069 -0.0247 -179.7791 0.1012 0.003 179.8834 -179.78 0.0999 0.0036 179.8835 179.7737 -0.1 -0.0135 -179.8873 179.7738 -0.1007 -0.0136 -179.8881 -0.0437 179.9857 -179.9227 0.1066 -0.0442 179.9851 -179.9228 0.1065 0.0486 -179.9807 179.9211 -0.1083 0.0489 -179.9804 179.9221 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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|-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 0 0 0 0 0 0 0 325.96119999999985 AuxInfo=1/0/N:18,19,14,16,15,17,6,7,8,9,10,12,11,13,1,3,2,4,5/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9;s3s8;s4s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.101208 0.000000 5.452801 4.551101 0.000000 4.551101 5.452701 7.103721 0.000000 3.550624 3.550748 3.551901 3.551948 0.000000 3.052774 4.472790 3.052744 4.473760 1.420031 0.000000 4.473596 3.052863 4.474766 3.052537 1.421536 2.350000 0.000000 2.729386 5.391682 2.729170 5.393525 2.378391 1.498628 3.663268 0.000000 5.392973 2.729475 5.394866 2.729161 2.380110 3.663896 1.500545 4.754500 0.000000 1.726992 6.547286 4.019442 5.451351 3.215834 2.506334 4.481639 1.394907 5.465211 0.000000 6.546840 1.727068 5.450934 4.019254 3.215582 4.480224 2.506312 5.463365 1.393851 6.348791 0.000000 4.019666 5.449382 1.726878 6.549395 3.216146 2.506532 4.481958 1.394961 5.465572 2.416100 5.871500 0.000000 5.449014 4.019678 6.549141 1.726846 3.216022 4.480608 2.506532 5.463845 1.394031 5.871600 2.416000 6.349618 0.000000 2.687647 7.568950 4.516306 6.644443 4.439944 3.788689 5.780906 2.416044 6.663244 1.394929 7.442574 2.789814 7.040003 0.000000 7.568149 2.687568 6.643450 4.516323 4.439422 5.779166 3.788727 6.661055 2.414410 7.442121 1.394926 7.039356 2.789859 8.460694 0.000000 4.516329 6.642331 2.687945 7.571357 4.440244 3.788898 5.781245 2.416109 6.663623 2.789733 7.039968 1.395069 7.443388 2.415800 8.108800 0.000000 6.641358 4.516315 7.570537 2.687917 4.439695 5.779442 3.788839 6.661416 2.414424 7.039419 2.789644 7.442775 1.394985 8.108800 2.415900 8.461359 0.000000 3.991253 7.610275 3.991555 7.612593 4.939643 4.288485 6.331462 2.789858 7.187917 2.415988 7.747188 2.416194 7.747586 1.394702 8.761681 1.394837 8.761990 0.000000 7.609258 3.991291 7.611588 3.991570 4.939066 6.329614 4.288536 7.185638 2.787991 7.746553 2.416003 7.746838 2.416190 8.761546 1.394827 8.761868 1.394876 9.227400 0.000000 4.043546 4.192596 2.630083 5.197252 2.070116 1.096029 2.589791 2.158880 3.976162 3.369027 4.574506 2.678274 5.010691 4.533446 5.947126 4.046749 6.288794 4.802620 6.684319 0.000000 2.630639 5.196951 4.043067 4.193228 2.070170 1.096047 2.589865 2.158848 3.976231 2.678019 5.010445 3.369112 4.574877 4.046364 6.288691 4.533475 5.947489 4.802391 6.684465 1.729300 0.000000 4.193354 4.043903 5.198380 2.629675 2.071333 2.590360 1.095959 3.975464 2.160745 4.575723 3.369265 5.011905 2.678355 5.948517 4.533779 6.290269 4.046832 6.685756 4.802893 2.912608 2.343600 0.000000 5.197951 2.630331 4.194155 4.043145 2.071331 2.590532 1.095994 3.975562 2.160543 5.011784 2.677894 4.576050 3.369290 6.290138 4.046323 5.948932 4.533591 6.685927 4.802506 2.343700 2.912985 1.730000 0.000000 2.837374 8.506518 5.603076 7.003874 5.261053 4.669142 6.555225 3.407321 7.377575 2.164730 8.239906 3.876788 7.586839 1.087076 9.194150 3.394599 8.613719 2.144812 9.363947 5.483087 4.760212 6.615922 7.153891 0.000000 8.505658 2.837346 7.002737 5.603103 5.260526 6.553505 4.669227 7.375387 3.405886 8.239364 2.164830 7.586077 3.876842 9.194018 1.087086 8.613589 3.394701 9.363953 2.144915 6.614598 7.152458 5.483483 4.760162 9.969748 0.000000 5.603059 7.002010 2.837841 8.509136 5.261567 4.669384 6.555798 3.407351 7.378311 3.876670 7.587255 2.164792 8.241077 3.394584 8.614181 1.087039 9.195208 2.144967 9.364715 4.760603 5.483091 7.154162 6.616510 4.280800 9.004700 0.000000 7.000837 5.603161 8.508273 2.837891 5.261018 6.554001 4.669410 7.376072 3.405946 7.586511 3.876698 8.240342 2.164812 8.613971 3.394791 9.195027 1.087155 9.364621 2.145068 7.152732 6.615138 4.760724 5.483367 9.004600 4.281000 9.971147 0.000000 4.841573 8.564734 4.841973 8.567140 5.992143 5.374532 7.394458 3.875904 8.196836 3.400175 8.716237 3.400373 8.716611 2.153943 9.674070 2.154042 9.674361 1.086047 10.119244 5.868491 5.868233 7.756093 7.756280 2.465943 10.239655 2.466124 10.240310 0.000000 8.563473 4.841630 8.565883 4.842025 5.991455 7.392474 5.374600 8.194388 3.874055 8.715322 3.400226 8.715585 3.400385 9.673621 2.154078 9.673924 2.154122 10.118918 1.086064 7.754597 7.754759 5.868794 5.868382 10.239332 2.466068 10.240100 2.466229 10.969100 0.000000 0.3669162 0.1724468 0.1277556 -9.97042 -9.97039 -9.97038 -9.97036 -9.94632 -9.94614 -9.93353 -9.93352 -9.92308 -9.92307 -9.92020 -9.92018 -9.92016 -9.92015 -9.19559 -9.19554 -9.19553 -9.19550 -7.02103 -7.02098 -7.02096 -7.02093 -7.00752 -7.00747 -7.00746 -7.00743 -7.00676 -7.00671 -7.00670 -7.00667 -0.96419 -0.85165 -0.84819 -0.82337 -0.82323 -0.76759 -0.76749 -0.73066 -0.70524 -0.67307 -0.67295 -0.64585 -0.60525 -0.55865 -0.55763 -0.55027 -0.54724 -0.48255 -0.47307 -0.46706 -0.45892 -0.45761 -0.43421 -0.42277 -0.40805 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8.284636 3.421909 8.811937 3.421903 8.811791 2.174509 9.736641 2.174504 9.736578 1.094786 10.163412 5.956241 5.956266 7.903586 7.903670 2.520993 10.271968 2.520978 10.271864 0.000000 8.691484 4.941795 8.691632 4.941762 6.068673 7.529272 5.474349 8.284615 3.963775 8.811774 3.421900 8.811834 3.421898 9.736508 2.174499 9.736638 2.174495 10.163396 1.094787 7.903684 7.903688 5.956310 5.956331 10.271781 2.520987 10.271988 2.520962 10.993515 0.000000 0.3442794 0.1665950 0.1231678 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 55040 LenC2= 9394 LenP2D= 28403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2453.38404206618 -2453.44856848648 -0.064526420295 -2453.72687223920 -0.278303752724 -2453.71952889109 0.007343348107 -2453.74179303723 -0.022264146137 -2453.74682807810 -0.005035040873 -2453.74690424701 -0.000076168904 -2453.74691088780 -0.000006640792 -2453.74720629070 -0.000295402899 -2453.74720679298 -0.000000502281 -2453.74720667766 0.000000115318 -2453.74720696017 -0.000000282513 -2453.74720696857 -0.000000008396 -2453.74720696921 -0.000000000636 -2453.74720696922 -0.000000000014 -2453.74720696922 0.000000000000 -2453.74720697 16 2.446986337998e+03 -9.579902052504e+03 2.790267433588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654926. IVT= 197688 IEndB= 197688 NGot= 4160749568 MDV= 3728268975 LenX= 3728268975 LenY= 3728209970 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.58027198e-04 2.45335450e-04 -1.33299115e-01 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 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016007603 0.036522756 0.011440459 0.016004795 -0.036419934 0.011454764 -0.015985890 -0.036588495 0.011442713 0.015985257 0.036535085 0.011458833 -0.000844020 0.000007836 -0.033601469 0.012429591 -0.000003899 0.016503020 -0.012483476 -0.000040205 0.015254049 -0.023286215 -0.000008980 0.020060776 0.025225210 0.000097821 0.021575110 0.019683642 -0.023175235 -0.014497279 -0.020184259 0.022536193 -0.014873877 0.019807710 0.023291633 -0.014489956 -0.020233950 -0.022805095 -0.014819971 0.008570081 0.012402556 -0.006558419 -0.008691606 -0.012376204 -0.006655230 0.008498938 -0.012314366 -0.006491847 -0.008658446 0.012463607 -0.006631098 0.003286115 -0.000104107 -0.002557223 -0.003230749 0.000029234 -0.002537134 0.002328291 -0.011822450 0.003111337 0.002322324 0.011818451 0.003101482 -0.002288974 0.011788680 0.003084724 -0.002275551 -0.011773412 0.003084226 0.000322990 0.005590198 -0.000309958 -0.000323475 -0.005582586 -0.000314925 0.000335946 -0.005608090 -0.000329878 -0.000320438 0.005538248 -0.000311592 0.004432382 -0.000001983 -0.003300813 -0.004418618 0.000002742 -0.003290824 0.036588495 0.014125507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2453.77284839441 -2453.77305047838 -0.000202083971 -2453.77304677146 0.000003706919 -2453.77311456663 -0.000067795167 -2453.77336470105 -0.000250134422 -2453.77336456690 0.000000134148 -2453.77336500107 -0.000000434167 -2453.77336537604 -0.000000374967 -2453.77336541434 -0.000000038308 -2453.77336541478 -0.000000000438 -2453.77336541496 -0.000000000181 -2453.77336541490 0.000000000066 -2453.77336541 12 2.445496134618e+03 -9.492384553867e+03 2.747532748171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654926. IVT= 197688 IEndB= 197688 NGot= 4160749568 MDV= 3728268975 LenX= 3728268975 LenY= 3728209970 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710881 -100.710880 -100.710879 -100.710878 -18.767569 -9.982564 -9.982556 -9.982549 -9.982542 -9.955362 -9.955350 -9.947567 -9.947556 -9.934419 -9.934417 -9.931479 -9.931478 -9.931458 -9.931454 -9.189881 -9.189877 -9.189869 -9.189864 -7.015694 -7.015693 -7.015691 -7.015690 -7.001949 -7.001948 -7.001946 -7.001945 -7.001449 -7.001449 -7.001446 -7.001445 -0.935680 -0.834338 -0.830748 -0.796224 -0.796108 -0.757895 -0.757762 -0.726432 -0.705566 -0.675884 -0.675808 -0.644640 -0.607355 -0.555563 -0.554813 -0.552402 -0.548228 -0.478740 -0.470634 -0.461049 -0.453063 -0.444456 -0.429480 -0.418067 -0.407219 -0.402112 -0.397546 -0.397367 -0.382003 -0.370809 -0.363047 -0.362800 -0.349516 -0.338582 -0.333654 -0.332810 -0.319162 -0.317224 -0.288412 -0.285808 -0.284556 -0.277039 -0.274029 -0.270967 -0.270784 -0.244006 -0.235444 -0.229133 -0.228225 -0.208018 -0.075374 -0.059161 -0.059150 -0.058928 -0.044152 -0.040829 0.000543 0.002200 0.046802 0.071461 0.098551 0.102251 0.114485 0.117173 0.117693 0.117793 0.122657 0.132767 0.134351 0.155497 0.157032 0.170100 0.180913 0.193821 0.204378 0.205227 0.206736 0.223287 0.235237 0.236450 0.248764 0.257331 0.262385 0.262895 0.284652 0.294556 0.300237 0.325751 0.326485 0.332577 0.333645 0.337313 0.342195 0.345511 0.346081 0.349424 0.350940 0.355635 0.362722 0.366074 0.367777 0.384993 0.390515 0.391052 0.399708 0.404115 0.410904 0.416738 0.421366 0.421788 0.443747 0.449357 0.454501 0.511133 0.512286 0.512394 0.527793 0.528234 0.534252 0.534589 0.539846 0.586171 0.591215 0.591772 0.629610 0.641874 0.655187 0.664229 0.675065 0.685639 0.685964 0.690137 0.699163 0.704006 0.729833 0.744927 0.756633 0.758813 0.763220 0.782569 0.803175 0.847595 0.860894 0.879582 0.880595 0.882661 0.918389 0.919892 0.922624 0.924002 0.959065 0.966312 1.006109 1.021395 1.021897 1.066418 1.081653 1.083563 1.089063 1.133558 1.145017 1.158102 1.163580 1.189099 1.240644 1.255334 1.255645 1.256003 1.381834 1.407445 1.429549 1.772180 5.870742 5.873735 5.880101 5.880824 5.897098 5.904503 5.906530 5.911933 5.920204 5.926635 5.935154 5.940528 8.811625 8.823907 8.859566 8.871754 22.250066 22.300563 22.514634 22.520301 22.538707 22.553709 22.565423 22.621271 22.623391 22.637553 22.649716 22.669137 22.757653 22.766521 41.531239 217.711972 217.726389 217.770801 217.782197 137.016821 137.016861 137.016836 137.016847 29.117849 15.954502 15.955128 15.956265 15.956762 15.957277 15.958541 15.953727 15.954616 15.955852 15.955964 15.954308 15.954315 15.954850 15.955242 21.398194 21.398194 21.398155 21.398153 20.479075 20.479087 20.479083 20.479094 20.497461 20.497465 20.497467 20.497468 20.497694 20.497694 20.497711 20.497718 2.441254 1.807473 1.864893 2.561981 2.563379 2.346056 2.404180 1.889498 1.957289 2.117612 2.119946 1.711104 1.668574 1.790671 1.803477 1.647537 1.583891 1.237910 1.313812 1.256195 1.330324 1.463328 1.693129 1.876258 1.595522 1.296176 1.720890 1.734382 1.500608 1.125973 1.341209 1.201147 1.612007 1.766157 1.688306 1.661076 1.766473 1.774682 2.185441 1.870358 1.887512 2.356777 2.432874 2.280081 2.449558 1.623581 1.648152 1.734604 1.770856 2.221620 1.586471 1.588886 1.579310 1.582661 2.714367 2.759218 2.729191 2.755437 1.821367 1.880126 1.471381 1.489138 1.457633 1.672738 1.666901 1.278707 1.250291 1.292165 1.305493 1.478677 1.392894 1.352852 1.666385 1.148017 1.256479 1.149449 1.666937 1.208276 1.221319 1.245747 1.482156 1.431333 1.347102 1.445400 1.232544 2.136163 1.918213 1.394595 1.386339 2.167145 1.484268 1.771757 1.973895 1.567376 1.479002 2.248523 1.412851 1.957058 1.719736 2.103979 1.780193 1.808128 1.987285 2.274187 1.834573 1.766704 1.897552 1.589537 1.871405 2.040551 2.126636 2.106122 1.885968 2.236575 2.726474 2.157435 1.907617 2.408499 2.776391 2.659353 1.850355 1.889931 3.311730 3.310831 2.091431 2.724590 3.181774 2.822060 2.779415 3.002051 2.775722 3.201591 2.679213 3.217321 2.645735 2.978352 2.699095 2.921388 2.746817 2.622247 3.100625 2.846421 2.954671 2.953505 2.733908 2.776367 3.036962 2.839621 2.960373 3.007537 3.040190 3.043905 2.846370 3.236394 3.193049 3.091505 2.865510 3.130934 2.865091 2.768603 2.948805 2.709482 3.290735 2.905678 3.213576 3.322506 3.698743 3.252163 2.934462 3.006141 3.242824 5.157957 16.519813 16.517440 16.515904 16.518167 16.580031 16.573231 16.579417 16.574074 16.514053 16.520061 16.510247 16.511416 34.858040 34.865430 34.897101 34.897575 57.407292 57.406287 57.406249 57.406671 57.407401 57.407089 57.391559 57.404021 57.394852 57.396335 57.394440 57.389997 57.383674 57.384218 105.846305 561.931548 561.947353 561.996465 562.008741 2.445496134618D+03 PT1171.300S 2017-05-18T07:31:02.000+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 23 24 25 26 27 28 29 Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H H 0.009493 0.009595 0.009504 0.009690 -0.224859 -0.371964 -0.371748 0.697040 0.697653 -0.357894 -0.357968 -0.357846 -0.357988 -0.243980 -0.244071 -0.244030 -0.243966 -0.209710 -0.209955 0.211249 0.211265 0.211367 0.211369 0.257757 0.257768 0.257748 0.257692 0.243393 0.243395 0.00000 -9.98256 -9.98256 -9.98255 -9.98254 -9.95536 -9.95535 -9.94757 -9.94756 -9.93442 -9.93442 -9.93148 -9.93148 -9.93146 -9.93145 -9.18988 -9.18988 -9.18987 -9.18986 -7.01569 -7.01569 -7.01569 -7.01569 -7.00195 -7.00195 -7.00195 -7.00195 -7.00145 -7.00145 -7.00145 -7.00145 -0.93568 -0.83434 -0.83075 -0.79622 -0.79611 -0.75789 -0.75776 -0.72643 -0.70557 -0.67588 -0.67581 -0.64464 -0.60735 -0.55556 -0.55481 -0.55240 -0.54823 -0.47874 -0.47063 -0.46105 -0.45306 -0.44446 -0.42948 -0.41807 -0.40722 -0.40211 -0.39755 -0.39737 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97483 1.00983 1.09062 0.93047 1.80047 1.78596 1.80096 0.22748 0.22861 0.22769 0.89425 0.70964 0.89770 0.91307 0.64664 0.93933 0.74384 1.22401 0.97483 1.00983 1.09062 0.93048 1.80048 1.78596 1.80096 0.22748 0.22861 0.22769 0.89427 0.70965 0.89769 0.91310 0.64663 0.93929 0.74384 1.22401 0.97483 1.00983 1.09062 0.93047 1.80048 1.78595 1.80096 0.22748 0.22861 0.22769 0.89432 0.70957 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-5.70227894e-05 5.16713215e-05 -3.00928920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0001 -0.7649 0.7649 -109.8465 -142.3603 -130.5224 0.0046 0.0022 -0.0002 17.7299 -14.7839 -2.9460 0.0046 0.0022 -0.0002 0.0093 0.0013 -41.7439 -0.0082 0.0012 -111.8334 -0.0261 0.0008 -28.7516 -0.0141 -6682.1616 -2954.4786 -698.8698 -0.2464 -0.2762 -0.2955 0.0358 -0.2619 0.0374 -1672.6450 -1237.9809 -599.0034 0.0111 -0.0949 -0.0937 0 -2453.7733654 5.784E-9 3.871E-4 13.1817737,-10.9915036,-2.1902701,0.0034127,0.0016222,-0.0001468 C01 [X(C14H10Cl4O1)] -0.000057 0.0000517 -0.3009289 @ 0.000093021 -0.000096613 -0.000040186 -0.000090687 0.000083394 -0.000039420 0.000091914 0.000094659 -0.000040061 -0.000087502 -0.000080937 -0.000036487 -0.000011460 0.000000030 -0.001535284 0.001593674 0.000000969 0.000645999 -0.001532689 0.000001988 0.000669702 -0.000339495 -0.000000346 -0.000051495 0.000251076 -0.000000898 -0.000126014 0.000039732 -0.000594040 -0.000003896 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AuxInfo=1/0/N:18,19,14,16,15,17,6,7,8,9,10,12,11,13,1,3,2,4,5/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9;s3s8;s4s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000052735 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.96119999999985 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,6,7,8,9,10,12,11,13,1,3,2,4,5/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9;s3s8;s4s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18394.inp" -scrdir="/scratch/" chk=000052735-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 000052735 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 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001593 0.000387 0.013967 0.004687 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.001263e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1845.5822944128 242 544 242 85 85 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 29 29 29 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 0 0 0 0 0 0 0 325.96119999999985 AuxInfo=1/0/N:18,19,14,16,15,17,6,7,8,9,10,12,11,13,1,3,2,4,5/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9;s3s8;s4s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.295821 0.000000 5.621813 4.650437 0.000000 4.650050 5.621759 7.295854 0.000000 3.647989 3.648078 3.648065 3.648037 0.000000 3.144702 4.603485 3.144683 4.603505 1.477133 0.000000 4.603406 3.144657 4.603609 3.144669 1.477188 2.430674 0.000000 2.812719 5.504470 2.812719 5.504317 2.408693 1.510804 3.739545 0.000000 5.504241 2.812686 5.504425 2.812691 2.408686 3.739456 1.510698 4.814094 0.000000 1.826181 6.687178 4.101879 5.587974 3.278954 2.567406 4.601126 1.419767 5.557880 0.000000 6.687060 1.826149 5.588225 4.101864 3.279035 4.601156 2.567396 5.558002 1.419828 6.460225 0.000000 4.101879 5.588276 1.826178 6.687049 3.278987 2.567392 4.601208 1.419766 5.557954 2.399667 5.998075 0.000000 5.587970 4.101865 6.687163 1.826136 3.279009 4.601154 2.567389 5.557932 1.419826 5.997908 2.399693 6.460203 0.000000 2.767396 7.715793 4.629393 6.764363 4.513681 3.876384 5.911094 2.489289 6.755668 1.408227 7.550196 2.803931 7.150152 0.000000 7.715600 2.767384 6.764610 4.629361 4.513731 5.911097 3.876363 6.755744 2.489365 7.550145 1.408221 7.150293 2.803940 8.551660 0.000000 4.629395 6.764774 2.767382 7.715617 4.513735 3.876370 5.911183 2.489284 6.755774 2.803930 7.150392 1.408221 7.550186 2.449894 8.193347 0.000000 6.764429 4.629370 7.715737 2.767357 4.513743 5.911121 3.876357 6.755729 2.489361 7.150200 2.803936 7.550180 1.408221 8.193177 2.449889 8.551733 0.000000 4.089075 7.740145 4.089060 7.739830 5.011842 4.379603 6.461782 2.868909 7.275930 2.427175 7.848286 2.427169 7.848154 1.411782 8.836524 1.411776 8.836471 0.000000 7.739848 4.089049 7.740002 4.089026 5.011856 6.461738 4.379575 7.275924 2.868988 7.848142 2.427166 7.848205 2.427167 8.836415 1.411773 8.836540 1.411771 9.286949 0.000000 4.159236 4.305705 2.668687 5.358821 2.126492 1.109868 2.683271 2.162796 4.061654 3.428485 4.704977 2.722185 5.145988 4.619567 6.084520 4.111581 6.438698 4.881495 6.828650 0.000000 2.668776 5.358689 4.159185 4.305788 2.126488 1.109866 2.683179 2.162803 4.061613 2.722238 5.145931 3.428464 4.704986 4.111646 6.438649 4.619544 6.084556 4.881517 6.828648 1.810253 0.000000 4.305519 4.159186 5.358789 2.668766 2.126461 2.683135 1.109860 4.061606 2.162758 4.704816 3.428524 5.145893 2.722270 6.084380 4.619615 6.438610 4.111670 6.828548 4.881559 3.050446 2.455094 0.000000 5.358591 2.668746 4.305819 4.159212 2.126457 2.683096 1.109857 4.061639 2.162769 5.145845 2.722290 4.704969 3.428532 6.438588 4.111705 6.084546 4.619614 6.828625 4.881578 2.455154 3.050246 1.810230 0.000000 2.869276 8.642503 5.722626 7.083261 5.316024 4.740261 6.662790 3.469174 7.446814 2.173104 8.323822 3.897039 7.669376 1.093245 9.261591 3.446557 8.665599 2.187083 9.409856 5.561717 4.799863 6.721663 7.285319 0.000000 8.642341 2.869273 7.083548 5.722594 5.316078 6.662809 4.740238 7.446917 3.469241 8.323804 2.173091 7.669560 3.897048 9.261633 1.093245 8.665820 3.446553 9.410015 2.187077 6.721811 7.285389 5.561755 4.799916 10.018388 0.000000 5.722631 7.083772 2.869265 8.642373 5.316107 4.740249 6.662933 3.469174 7.446984 3.897040 7.669694 2.173105 8.323870 3.446556 8.665850 1.093248 9.261726 2.187071 9.410055 4.799786 5.561685 7.285395 6.721896 4.360828 9.019697 0.000000 7.083372 5.722601 8.642462 2.869251 5.316103 6.662856 4.740238 7.446900 3.469241 7.669458 3.897042 8.323823 2.173098 8.665622 3.446545 9.261677 1.093243 9.409929 2.187063 7.285466 6.721890 4.799884 5.561755 9.019409 4.360816 10.018489 0.000000 4.941816 8.691809 4.941798 8.691459 6.068665 5.474377 7.529321 3.963696 8.284637 3.421910 8.811938 3.421903 8.811791 2.174509 9.736641 2.174505 9.736578 1.094787 10.163412 5.956242 5.956266 7.903587 7.903671 2.520993 10.271969 2.520979 10.271865 0.000000 8.691484 4.941795 8.691632 4.941762 6.068673 7.529272 5.474350 8.284614 3.963776 8.811775 3.421900 8.811835 3.421898 9.736509 2.174500 9.736638 2.174494 10.163395 1.094787 7.903684 7.903688 5.956310 5.956331 10.271780 2.520987 10.271987 2.520962 10.993515 0.000000 C14H10Cl4O 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 0 0 0 0 0 0 0 325.96119999999985 AuxInfo=1/0/N:18,19,14,16,15,17,6,7,8,9,10,12,11,13,1,3,2,4,5/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8;s2s9;s3s8;s4s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3442794 0.1665951 0.1231678 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= 11325 NPrTT= 55040 LenC2= 9394 LenP2D= 28403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2453.46811322772 -2453.50703956885 -0.038926341134 -2453.74819948625 -0.241159917399 -2453.73791354264 0.010285943608 -2453.76488277590 -0.026969233259 -2453.77300904318 -0.008126267280 -2453.77310172062 -0.000092677440 -2453.77311524239 -0.000013521765 -2453.77336481498 -0.000249572595 -2453.77336526141 -0.000000446432 -2453.77336506014 0.000000201271 -2453.77336539986 -0.000000339724 -2453.77336541316 -0.000000013294 -2453.77336541427 -0.000000001113 -2453.77336541426 0.000000000015 -2453.77336541430 -0.000000000038 -2453.77336541 16 2.445496133398e+03 -9.492384529484e+03 2.747532736259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654834. IVT= 197596 IEndB= 197596 NGot= 939524096 MDV= 507043595 LenX= 507043595 LenY= 506984590 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= 29403 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466205. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.48D-14 1.11D-09 XBig12= 4.91D+02 9.53D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.48D-14 1.11D-09 XBig12= 7.10D+01 1.97D+00. 87 vectors produced by pass 2 Test12= 1.48D-14 1.11D-09 XBig12= 5.14D-01 9.24D-02. 87 vectors produced by pass 3 Test12= 1.48D-14 1.11D-09 XBig12= 8.71D-04 3.88D-03. 77 vectors produced by pass 4 Test12= 1.48D-14 1.11D-09 XBig12= 3.55D-07 7.01D-05. 16 vectors produced by pass 5 Test12= 1.48D-14 1.11D-09 XBig12= 3.36D-11 7.59D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.11D-09 XBig12= 5.91D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.354 0.000 232.262 -0.009 -0.005 125.555 318.228 -0.001 484.711 -0.015 -0.010 230.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2098.500S 2017-05-18T07:40:20.000+02:00 -100.71088 -100.71088 -100.71088 -100.71088 -18.76757 -9.98256 -9.98256 -9.98255 -9.98254 -9.95536 -9.95535 -9.94757 -9.94756 -9.93442 -9.93442 -9.93148 -9.93148 -9.93146 -9.93145 -9.18988 -9.18988 -9.18987 -9.18986 -7.01569 -7.01569 -7.01569 -7.01569 -7.00195 -7.00195 -7.00195 -7.00195 -7.00145 -7.00145 -7.00145 -7.00145 -0.93568 -0.83434 -0.83075 -0.79622 -0.79611 -0.75789 -0.75776 -0.72643 -0.70557 -0.67588 -0.67581 -0.64464 -0.60735 -0.55556 -0.55481 -0.55240 -0.54823 -0.47874 -0.47063 -0.46105 -0.45306 -0.44446 -0.42948 -0.41807 -0.40722 -0.40211 -0.39755 -0.39737 -0.38200 -0.37081 -0.36305 -0.36280 -0.34952 -0.33858 -0.33365 -0.33281 -0.31916 -0.31722 -0.28841 -0.28581 -0.28456 -0.27704 -0.27403 -0.27097 -0.27078 -0.24401 -0.23544 -0.22913 -0.22822 -0.20802 -0.07537 -0.05916 -0.05915 -0.05893 -0.04415 -0.04083 0.00054 0.00220 0.04680 0.07146 0.09855 0.10225 0.11448 0.11717 0.11769 0.11779 0.12266 0.13277 0.13435 0.15550 0.15703 0.17010 0.18091 0.19382 0.20438 0.20523 0.20674 0.22329 0.23524 0.23645 0.24876 0.25733 0.26238 0.26289 0.28465 0.29456 0.30024 0.32575 0.32648 0.33258 0.33365 0.33731 0.34220 0.34551 0.34608 0.34942 0.35094 0.35564 0.36272 0.36607 0.36778 0.38499 0.39051 0.39105 0.39971 0.40412 0.41090 0.41674 0.42137 0.42179 0.44375 0.44936 0.45450 0.51113 0.51229 0.51239 0.52779 0.52823 0.53425 0.53459 0.53985 0.58617 0.59122 0.59177 0.62961 0.64187 0.65519 0.66423 0.67507 0.68564 0.68596 0.69014 0.69916 0.70401 0.72983 0.74493 0.75663 0.75881 0.76322 0.78257 0.80318 0.84759 0.86089 0.87958 0.88059 0.88266 0.91839 0.91989 0.92262 0.92400 0.95907 0.96631 1.00611 1.02139 1.02190 1.06642 1.08165 1.08356 1.08906 1.13356 1.14502 1.15810 1.16358 1.18910 1.24064 1.25533 1.25564 1.25600 1.38183 1.40744 1.42955 1.77218 5.87074 5.87373 5.88010 5.88082 5.89710 5.90450 5.90653 5.91193 5.92020 5.92664 5.93515 5.94053 8.81162 8.82391 8.85957 8.87175 22.25007 22.30056 22.51463 22.52030 22.53871 22.55371 22.56542 22.62127 22.62339 22.63755 22.64972 22.66914 22.75765 22.76652 41.53124 217.71197 217.72639 217.77080 217.78220 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 23 24 25 26 27 28 29 Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H H -0.045411 -0.045403 -0.045411 -0.045394 -0.252572 -0.343921 -0.343943 0.639943 0.639938 -0.283567 -0.283571 -0.283551 -0.283561 -0.242963 -0.242957 -0.242959 -0.242953 -0.207886 -0.207870 0.208848 0.208845 0.208862 0.208862 0.261388 0.261387 0.261387 0.261388 0.241522 0.241521 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 15 16 17 18 19 Cl Cl Cl Cl O C C C C C C C C C C C C C C -0.045411 -0.045403 -0.045411 -0.045394 -0.252572 0.073772 0.073782 0.639943 0.639938 -0.283567 -0.283571 -0.283551 -0.283561 0.018424 0.018430 0.018428 0.018435 0.033637 0.033651 0.00000 -5.52971723e-05 -5.41040140e-05 3.00928286e-01 2.02354194e+02 -4.52156650e-04 2.32262475e+02 -8.94734589e-03 -4.63836966e-03 1.25554829e+02 0.0011 0.0023 0.0029 2.6653 6.3834 11.6061 13.1187 14.2206 16.4753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 12.6311 13.4363 16.2552 36.8351 59.1975 75.8563 119.0580 160.2337 175.1746 192.9574 193.1373 209.1284 254.4606 281.2949 302.7122 305.3571 335.9823 382.6887 383.1214 386.0284 390.9919 472.4018 472.5093 515.3280 523.4500 523.8728 536.4924 603.9350 630.0600 708.9359 720.1274 724.3878 733.8880 778.1997 778.2568 813.9919 842.6137 894.8937 895.0142 913.7161 970.3605 971.2421 971.4837 998.7300 1000.6609 1049.6892 1051.1097 1068.2860 1069.0113 1153.4564 1157.1590 1176.8227 1187.2211 1215.0963 1219.9823 1226.9009 1230.8325 1337.1136 1366.4750 1367.4681 1402.9545 1417.8696 1419.1111 1435.0564 1437.8289 1469.9806 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