Gaussian 09 GINC-KIMIK2035 CBGUSER 000096219 EM64L-G09RevD.01 29-Jun-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 191.55079999999992 0 1 AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14355.inp" -scrdir="/scratch/" chk=000096219.chk nprocshared=4 mem=7GB #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 000096219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 9 13 9 13 18 13 19 20 7 8 9 10 14 11 15 12 16 12 17 1.7206 1.2403 1.2295 1.4082 1.4 1.0149 1.3845 1.0144 1.0146 1.3948 1.3949 1.4543 1.3948 1.0869 1.3949 1.0859 1.395 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 13 19 7 7 8 6 6 10 6 6 11 2 2 4 7 7 12 8 8 12 1 1 10 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 18 18 19 20 20 8 9 9 10 14 14 11 15 15 4 6 6 12 16 16 12 17 17 10 11 11 4 5 5 125.9191 119.1141 114.863 121.8365 121.1071 117.0563 120.006 119.9867 120.0072 119.9944 121.064 118.9413 119.9999 122.6542 117.3049 121.1188 122.7699 116.082 120.0073 119.1983 120.7943 119.9968 119.2303 120.7712 120.0043 120.0001 119.9956 125.4781 122.8977 111.6239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 18 9 9 18 18 19 19 20 20 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 6 2 6 3 5 3 5 3 4 3 4 10 14 10 14 11 15 11 15 2 4 2 4 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 10 -0.0061 -178.0914 176.0874 -1.9979 0.0042 -179.8233 -176.2344 3.9381 -179.8287 0.004 0.1005 179.9332 -0.0005 179.7978 179.9185 -0.2833 0.0055 177.6139 -179.9134 -2.305 -24.9724 153.0782 154.9466 -27.0029 -0.0005 179.9395 -179.803 0.1369 -0.0096 179.5132 -177.7436 1.7792 179.959 -0.0036 0.0201 -179.9426 -179.954 0.0087 0.5307 -179.5066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4163 LenP2D= 14282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.89D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.01101 0.01419 0.01652 0.01868 0.01971 0.02052 0.02143 0.02156 0.02156 0.02156 0.02157 0.02158 0.02163 0.02219 0.04205 0.05205 0.12863 0.15664 0.16000 0.16003 0.16013 0.16120 0.16303 0.19692 0.21715 0.22242 0.23035 0.23432 0.24946 0.25005 0.25247 0.25914 0.29142 0.30629 0.35154 0.35158 0.35223 0.35377 0.37062 0.41873 0.42287 0.42845 0.45224 0.45291 0.45426 0.45683 0.46469 0.46777 0.47280 0.48124 0.56406 0.86987 0.96416 RFO step: Lambda=-3.18092149D-06. 1 2 3 0.00283326 0.00001035 0.00000000 0.00001032 0.00000928 0.00000928 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.43616 2.37689 2.36700 2.67425 2.71533 1.93228 2.63523 1.92522 1.92449 2.68120 2.68355 2.84899 2.66230 2.06868 2.66789 2.07212 2.66547 2.06663 2.66285 2.06666 2.18714 2.04849 2.04733 2.14508 2.03752 2.07210 2.07984 2.04932 2.15342 2.10884 2.06756 2.10675 2.10601 2.10890 2.06704 2.14909 2.13356 2.00005 2.07184 2.10962 2.10172 2.07230 2.10943 2.10137 2.07938 2.07652 2.12724 2.17234 2.15766 1.95203 -0.28053 2.89409 2.88428 -0.22427 -0.48098 2.71062 2.63741 -0.45418 2.84900 -0.34210 -0.03472 3.05736 0.02380 -3.10817 3.12957 -0.00239 -0.01729 3.06998 -3.12081 -0.03353 -0.38801 2.72087 2.71612 -0.45817 -0.01037 3.13428 3.12138 -0.01716 -0.00236 3.12551 -3.09092 0.03696 -3.14102 -0.01003 -0.00247 3.12852 -3.13584 0.01633 0.01940 -3.11161 0.00029 -0.00032 -0.00055 -0.00053 -0.00002 -0.00005 -0.00011 -0.00007 -0.00004 -0.00009 -0.00029 0.00015 -0.00013 -0.00002 -0.00009 -0.00003 -0.00021 -0.00007 -0.00020 -0.00007 0.00028 -0.00017 -0.00012 0.00010 -0.00008 -0.00001 0.00009 -0.00015 0.00006 -0.00002 -0.00005 0.00007 -0.00005 0.00007 -0.00002 0.00035 -0.00021 -0.00015 -0.00012 0.00006 0.00006 -0.00007 0.00005 0.00002 -0.00005 -0.00012 0.00017 0.00007 -0.00003 -0.00004 -0.00012 0.00012 -0.00014 0.00011 0.00005 -0.00005 0.00006 -0.00004 -0.00007 0.00004 -0.00006 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00014 -0.00009 0.00015 -0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00006 -0.00013 -0.00061 0.00020 -0.00003 0.00016 -0.00005 0.00003 0.00009 -0.00008 0.00065 -0.00007 0.00002 -0.00011 0.00007 -0.00010 -0.00002 -0.00003 -0.00002 0.00080 -0.00074 -0.00002 0.00108 -0.00068 0.00026 -0.00007 -0.00051 0.00057 0.00011 -0.00035 0.00024 0.00004 0.00012 -0.00017 0.00080 -0.00044 -0.00040 -0.00020 0.00017 0.00004 -0.00009 0.00016 -0.00008 -0.00001 -0.00019 0.00020 0.00014 -0.00010 0.00011 0.00237 0.00383 0.00068 0.00213 0.00785 0.00454 0.00954 0.00623 0.00356 0.00684 -0.00009 0.00319 0.00024 0.00035 0.00015 0.00025 -0.00012 -0.00029 0.00000 -0.00017 0.00100 -0.00042 0.00088 -0.00054 -0.00013 -0.00015 -0.00025 -0.00026 -0.00008 -0.00015 0.00007 0.00000 -0.00001 -0.00009 0.00000 -0.00008 0.00012 0.00020 0.00019 0.00026 0.00143 -0.00017 -0.00040 -0.00094 0.00027 -0.00003 -0.00031 -0.00013 -0.00001 -0.00001 -0.00036 0.00069 -0.00013 0.00000 -0.00005 0.00002 -0.00030 -0.00012 -0.00030 -0.00012 0.00072 -0.00049 -0.00026 -0.00008 -0.00077 -0.00004 0.00030 -0.00068 0.00039 -0.00002 -0.00051 0.00053 -0.00013 0.00018 -0.00005 0.00109 -0.00077 -0.00047 -0.00054 0.00038 0.00016 -0.00039 0.00037 0.00002 -0.00027 -0.00052 0.00079 -0.00007 0.00011 -0.00011 -0.00537 -0.00027 -0.00402 0.00108 -0.00694 -0.00529 -0.00829 -0.00665 -0.00541 -0.00705 -0.00147 -0.00310 -0.00002 0.00038 0.00027 0.00067 -0.00010 0.00006 -0.00039 -0.00023 0.00473 -0.00028 0.00503 0.00003 0.00015 0.00009 -0.00027 -0.00033 0.00010 -0.00007 -0.00006 -0.00023 -0.00017 -0.00015 -0.00011 -0.00009 0.00005 0.00003 0.00021 0.00020 0.00207 -0.00022 -0.00053 -0.00155 0.00047 -0.00006 -0.00015 -0.00019 0.00001 0.00007 -0.00044 0.00135 -0.00020 0.00002 -0.00016 0.00010 -0.00040 -0.00014 -0.00034 -0.00014 0.00152 -0.00123 -0.00028 0.00105 -0.00140 0.00028 0.00024 -0.00119 0.00096 0.00009 -0.00086 0.00077 -0.00009 0.00031 -0.00021 0.00187 -0.00122 -0.00087 -0.00075 0.00055 0.00020 -0.00048 0.00054 -0.00006 -0.00028 -0.00072 0.00099 0.00007 0.00001 0.00000 -0.00300 0.00356 -0.00334 0.00321 0.00091 -0.00075 0.00125 -0.00042 -0.00187 -0.00022 -0.00155 0.00010 0.00021 0.00072 0.00041 0.00092 -0.00022 -0.00023 -0.00039 -0.00040 0.00572 -0.00069 0.00591 -0.00050 0.00001 -0.00005 -0.00052 -0.00059 0.00001 -0.00022 0.00001 -0.00023 -0.00018 -0.00024 -0.00011 -0.00017 0.00017 0.00023 0.00040 0.00046 3.43823 2.37667 2.36647 2.67270 2.71580 1.93222 2.63508 1.92503 1.92450 2.68127 2.68312 2.85034 2.66210 2.06870 2.66773 2.07222 2.66507 2.06649 2.66251 2.06652 2.18866 2.04726 2.04705 2.14613 2.03612 2.07237 2.08008 2.04813 2.15438 2.10893 2.06669 2.10751 2.10592 2.10920 2.06682 2.15096 2.13234 1.99918 2.07109 2.11017 2.10192 2.07182 2.10996 2.10132 2.07910 2.07581 2.12823 2.17241 2.15767 1.95203 -0.28353 2.89765 2.88094 -0.22106 -0.48007 2.70987 2.63865 -0.45460 2.84714 -0.34232 -0.03627 3.05746 0.02401 -3.10745 3.12999 -0.00147 -0.01752 3.06975 -3.12120 -0.03393 -0.38229 2.72018 2.72203 -0.45868 -0.01035 3.13422 3.12087 -0.01775 -0.00235 3.12529 -3.09091 0.03673 -3.14120 -0.01027 -0.00258 3.12835 -3.13567 0.01656 0.01980 -3.11115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000554 0.000134 0.009859 0.002836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.231783e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 9 13 9 13 18 13 19 20 7 8 9 10 14 11 15 12 16 12 17 1.8183 1.2578 1.2526 1.4152 1.4369 1.0225 1.3945 1.0188 1.0184 1.4188 1.4201 1.5076 1.4088 1.0947 1.4118 1.0965 1.4105 1.0936 1.4091 1.0936 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 9 9 13 13 13 19 7 7 8 6 6 10 6 6 11 2 2 4 7 7 12 8 8 12 1 1 10 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 18 18 19 20 20 8 9 9 10 14 14 11 15 15 4 6 6 12 16 16 12 17 17 10 11 11 4 5 5 125.3142 117.37 117.3033 122.9038 116.741 118.7224 119.1663 117.4174 123.3822 120.8278 118.4622 120.7076 120.6658 120.8308 118.4324 123.1335 122.2441 114.5942 118.7077 120.8724 120.4197 118.7343 120.8612 120.3998 119.1395 118.9759 121.8819 124.466 123.625 111.8432 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 13 13 18 18 9 9 18 18 19 19 20 20 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 9 9 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 6 2 6 3 5 3 5 3 4 3 4 10 14 10 14 11 15 11 15 2 4 2 4 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 -16.0733 165.8194 165.2573 -12.85 -27.558 155.3072 151.1122 -26.0226 163.2359 -19.601 -1.9891 175.174 1.3634 -178.085 179.3113 -0.1371 -0.9909 175.8971 -178.8093 -1.9213 -22.2316 155.8945 155.6224 -26.2515 -0.5939 179.5808 178.8421 -0.9831 -0.1353 179.0787 -177.0966 2.1174 -179.9674 -0.5748 -0.1414 179.2512 -179.6707 0.9357 1.1116 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.717160 0.000000 8.860062 2.769997 0.000000 6.704773 2.307996 2.338804 0.000000 8.728517 4.220852 2.297375 2.303410 0.000000 4.510442 2.367729 4.373672 2.428761 4.704312 0.000000 3.999892 2.868981 5.329248 3.668819 5.951485 1.394829 0.000000 3.999815 3.577750 5.081047 2.831093 4.812237 1.394924 2.416070 0.000000 5.964753 1.240330 2.943051 1.408207 3.657950 1.454311 2.467443 2.467778 0.000000 2.703188 4.248525 6.660417 4.810169 7.052461 2.415863 1.394848 2.789724 3.746492 0.000000 2.703074 4.756089 6.463671 4.206414 6.121801 2.416093 2.789934 1.394941 3.746862 2.416078 0.000000 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 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 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AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.852483 0.000000 8.963750 2.989789 0.000000 6.894644 2.351712 2.381308 0.000000 9.039306 4.201313 2.334104 2.345284 0.000000 4.631864 2.424545 4.413317 2.459972 4.784225 0.000000 4.100095 2.873641 5.479359 3.709807 6.002833 1.418829 0.000000 4.100551 3.687506 5.015632 2.933856 5.042824 1.420075 2.448171 0.000000 6.137812 1.257798 3.011556 1.415152 3.663170 1.507621 2.501188 2.577889 0.000000 2.791712 4.271072 6.787522 4.889283 7.173838 2.458977 1.408828 2.833175 3.811775 0.000000 2.788276 4.860885 6.418036 4.329071 6.390543 2.460654 2.831775 1.411788 3.864603 2.464689 0.000000 1.818337 5.070363 7.164703 5.112833 7.315621 2.813536 2.425563 2.427249 4.319673 1.410507 1.409118 0.000000 8.308660 2.952082 1.252562 1.436889 1.394505 3.824393 5.008365 4.293728 2.533412 6.258122 5.701153 6.524161 0.000000 4.972800 2.545183 5.452137 3.999141 6.186440 2.166076 1.094701 3.432185 2.661435 2.181349 3.926114 3.426755 5.128385 0.000000 4.948979 4.025497 4.635830 2.676817 4.470058 2.194321 3.449090 1.096517 2.829657 3.928504 2.160930 3.413965 3.862710 4.345484 0.000000 2.921769 4.941137 7.651258 5.845745 8.118491 3.453543 2.182190 3.926731 4.683047 1.093613 3.451612 2.178898 7.180020 2.529061 5.021855 0.000000 2.916284 5.822447 7.064716 5.007582 6.870636 3.455515 3.925165 2.184756 4.758559 3.451586 1.093628 2.177446 6.309460 5.019405 2.495230 4.348459 0.000000 6.543301 3.225345 3.220574 1.022519 2.503357 2.567130 3.889390 2.590937 2.092532 4.866085 3.903619 4.846706 2.111417 4.389886 2.156961 5.880009 4.440110 0.000000 8.797341 4.555414 3.241239 2.554243 1.018781 4.793025 5.973108 4.963301 3.871174 7.054367 6.221552 7.137079 2.127461 6.217840 4.429213 7.991095 6.664910 2.383795 0.000000 10.030299 4.918996 2.550074 3.274579 1.018396 5.733601 6.942186 6.000095 4.533797 8.145042 7.356746 8.301644 2.063928 7.067416 5.376503 9.081079 7.806695 3.497625 1.752781 0.000000 2.2522945 0.2616444 0.2412748 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4149 LenP2D= 14141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1027.93183912223 -1026.96027002428 0.971569097951 -1027.72660938226 -0.766339357978 -1028.23328123105 -0.506671848786 -1028.24638398343 -0.013102752380 -1028.28289104531 -0.036507061879 -1028.28357954739 -0.000688502087 -1028.28397047477 -0.000390927376 -1028.28402274267 -0.000052267901 -1028.28403322037 -0.000010477700 -1028.28407477415 -0.000041553780 -1028.28407454992 0.000000224229 -1028.28407480877 -0.000000258851 -1028.28407497256 -0.000000163787 -1028.28407501389 -0.000000041327 -1028.28407501603 -0.000000002146 -1028.28407501614 -0.000000000104 -1028.28407501612 0.000000000015 -1028.28407502 18 1.025213852102e+03 -4.037689448779e+03 1.175785183789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36517884e-01 -2.50805769e+00 5.23851667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.042765866 -0.009309190 0.001820699 0.004422796 0.028499547 -0.004766476 0.021256494 0.028811441 -0.004861707 -0.013356188 -0.009128567 0.000719711 -0.000544751 -0.017638181 0.003592301 0.001263016 -0.009759370 0.000742266 -0.005729117 0.010515098 0.002266559 -0.009808762 -0.010219087 -0.001459313 0.021723050 -0.000988990 0.004089478 -0.004020241 0.011750692 0.003407948 -0.001251361 -0.013911744 -0.004037108 0.026568855 0.005012170 -0.000922043 0.006243959 -0.010665754 0.000682323 0.005386226 0.003284642 -0.000452918 0.004931932 -0.003190011 -0.002637669 -0.004744347 0.002370526 0.001290395 -0.003920726 -0.004048790 -0.001055973 -0.007577987 -0.002047683 0.001672177 -0.000121108 -0.005354025 0.000731070 0.002044127 0.006017275 -0.000821719 0.042765866 0.010912508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.29749824370 -1028.29830773847 -0.000809494765 -1028.29830669036 0.000001048106 -1028.29830912531 -0.000002434947 -1028.29831108611 -0.000001960803 -1028.29836621553 -0.000055129426 -1028.29836633020 -0.000000114670 -1028.29836621864 0.000000111564 -1028.29836637764 -0.000000159005 -1028.29836638204 -0.000000004392 -1028.29836638234 -0.000000000306 -1028.29836638234 0.000000000007 -1028.29836638234 -0.000000000001 -1028.29836638 13 1.024361742372e+03 -4.005132724185e+03 1.160077126722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -100.719026 -18.755129 -18.748463 -14.055242 -14.038687 -10.050609 -10.026816 -9.989495 -9.946203 -9.945860 -9.942915 -9.939862 -9.936519 -9.198044 -7.023823 -7.010163 -7.009608 -0.983842 -0.959939 -0.871906 -0.835412 -0.828852 -0.782366 -0.711833 -0.703258 -0.628298 -0.585952 -0.567535 -0.539577 -0.531360 -0.507332 -0.475067 -0.449277 -0.440301 -0.421263 -0.409038 -0.396244 -0.377021 -0.375504 -0.366492 -0.354287 -0.349242 -0.337199 -0.304768 -0.283755 -0.260793 -0.253380 -0.249749 -0.242119 -0.230682 -0.214084 -0.098843 -0.071081 -0.036864 -0.028358 0.003411 0.026318 0.063693 0.077418 0.086213 0.093411 0.127842 0.135013 0.136396 0.141334 0.157060 0.180754 0.186141 0.204322 0.222338 0.235813 0.249030 0.258254 0.265829 0.282619 0.285293 0.305611 0.310223 0.318966 0.326116 0.335888 0.343629 0.364074 0.367686 0.374942 0.387301 0.393651 0.400903 0.409277 0.420884 0.427768 0.447063 0.463734 0.473969 0.482874 0.490254 0.505809 0.520000 0.543294 0.558829 0.593412 0.598659 0.615178 0.657363 0.671928 0.675806 0.704644 0.716076 0.733655 0.754229 0.762208 0.777493 0.790817 0.820473 0.845218 0.865365 0.879496 0.903114 0.911937 0.927775 0.942820 0.976039 1.019529 1.040321 1.063213 1.074932 1.114625 1.156960 1.205179 1.236678 1.316370 1.359567 1.431765 1.628620 1.690372 5.859208 5.890774 5.893620 8.789492 22.235451 22.369280 22.457441 22.540640 22.543506 22.625740 22.668062 22.745851 31.412896 31.453373 41.522183 41.544599 217.691094 137.016877 29.117010 29.117395 22.044709 22.046529 15.960870 15.957304 15.956687 15.953910 15.954871 15.954807 15.954705 15.954519 21.398077 20.479012 20.497450 20.497734 2.356465 2.618603 2.234437 2.029178 1.932314 2.263590 1.626640 2.031297 1.862033 1.520754 1.728029 1.667636 1.427294 1.331759 1.573980 1.578091 1.551532 1.454314 1.198705 1.507235 2.212306 1.324971 2.367756 1.579155 1.844643 1.502584 1.808377 2.384812 1.173117 1.917166 2.100806 1.911107 2.225169 2.472552 1.825360 1.392089 2.038699 2.648233 2.209566 1.460400 1.472121 1.705480 1.500055 1.393724 1.611486 1.761802 1.342737 1.774418 1.585221 1.368523 1.259940 1.566181 1.423160 1.435620 1.579434 1.793018 1.552650 1.357915 1.541532 1.714004 1.585453 1.502108 1.692280 1.938027 1.994811 1.509800 1.833777 1.764228 1.629995 1.958353 2.174187 2.075721 2.319677 2.045561 2.016877 1.988675 2.209061 2.325658 3.007867 2.900280 2.599514 2.166782 2.063069 3.383633 2.238972 2.692923 2.279929 3.158450 2.550598 2.615832 2.547226 2.713242 2.553445 2.843991 2.756847 2.645752 2.694242 2.821018 2.729472 2.790968 3.098306 2.933928 2.895676 3.026539 3.008787 3.074971 2.860709 2.723933 3.182268 3.076755 2.525457 2.823850 3.427328 2.735279 3.752074 2.965348 5.078012 5.160151 16.518624 16.514453 16.580593 34.859750 57.409990 57.395271 57.408491 57.407545 57.401027 57.390491 57.396464 57.382330 80.074300 80.076368 105.847934 105.844144 561.917929 1.024361742372D+03 PT1297.300S 2017-06-29T12:43:19.000+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 Cl O O N N C C C C C C C C H H H H H H H 0.014523 -0.185067 -0.199871 -0.456601 -0.658152 0.315206 -0.355804 -0.355634 0.195831 -0.190999 -0.215764 -0.161399 0.278462 0.283777 0.225390 0.263357 0.258492 0.296755 0.296897 0.350599 0.00000 -10.05061 -10.02682 -9.98950 -9.94620 -9.94586 -9.94291 -9.93986 -9.93652 -9.19804 -7.02382 -7.01016 -7.00961 -0.98384 -0.95994 -0.87191 -0.83541 -0.82885 -0.78237 -0.71183 -0.70326 -0.62830 -0.58595 -0.56754 -0.53958 -0.53136 -0.50733 -0.47507 -0.44928 -0.44030 -0.42126 -0.40904 -0.39624 -0.37702 -0.37550 -0.36649 -0.35429 -0.34924 -0.33720 -0.30477 -0.28375 -0.26079 -0.25338 -0.24975 -0.24212 -0.23068 -0.21408 -0.09884 -0.07108 -0.03686 -0.02836 0.00341 0.02632 0.06369 0.07742 0.08621 0.09341 0.12784 0.13501 0.13640 0.14133 0.15706 0.18075 0.18614 0.20432 0.22234 0.23581 0.24903 0.25825 0.26583 0.28262 0.28529 0.30561 0.31022 0.31897 0.32612 0.33589 0.34363 0.36407 0.36769 0.37494 0.38730 0.39365 0.40090 0.40928 0.42088 0.42777 0.44706 0.46373 0.47397 0.48287 0.49025 0.50581 0.52000 0.54329 0.55883 0.59341 0.59866 0.61518 0.65736 0.67193 0.67581 0.70464 0.71608 0.73366 0.75423 0.76221 0.77749 0.79082 0.82047 0.84522 0.86537 0.87950 0.90311 0.91194 0.92777 0.94282 0.97604 1.01953 1.04032 1.06321 1.07493 1.11462 1.15696 1.20518 1.23668 1.31637 1.35957 1.43177 1.62862 1.69037 5.85921 5.89077 5.89362 8.78949 22.23545 22.36928 22.45744 22.54064 22.54351 22.62574 22.66806 22.74585 31.41290 31.45337 41.52218 41.54460 217.69109 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 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 -100.71903 -18.75513 -18.74846 -14.05524 -14.03869 -10.05061 -10.02682 -9.98950 -9.94620 -9.94586 -9.94291 -9.93986 -9.93652 -9.19804 -7.02382 -7.01016 -7.00961 -0.98384 -0.95994 -0.87191 -0.83541 -0.82885 -0.78237 -0.71183 -0.70326 -0.62830 -0.58595 -0.56754 -0.53958 -0.53136 -0.50733 -0.47507 -0.44928 -0.44030 -0.42126 -0.40904 -0.39624 -0.37702 -0.37550 -0.36649 -0.35429 -0.34924 -0.33720 -0.30477 -0.28375 -0.26079 -0.25338 -0.24975 -0.24212 -0.23068 -0.21408 -0.09884 -0.07108 -0.03686 -0.02836 0.00341 0.02632 0.06369 0.07742 0.08621 0.09341 0.12784 0.13501 0.13640 0.14133 0.15706 0.18075 0.18614 0.20432 0.22234 0.23581 0.24903 0.25825 0.26583 0.28262 0.28529 0.30561 0.31022 0.31897 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0.92816 1.78229 1.80271 1.80245 0.22881 0.22727 0.22775 0.66398 0.92338 0.91498 0.56641 0.95461 0.97320 1.13255 0.85913 0.97932 0.86020 1.30407 1.06422 0.99867 0.41429 0.23316 0.35727 1.13255 0.85915 0.97990 0.84684 1.24115 1.08632 1.04692 0.38058 0.32039 0.31779 1.15918 0.83112 0.82663 0.72413 0.96558 0.98769 1.16208 0.15788 0.17527 0.48078 1.15912 0.83135 0.82419 0.72307 1.00283 1.07631 1.06475 0.26130 0.36077 0.33480 1.17436 0.81395 0.75380 0.46607 0.89728 0.90241 0.80747 -0.06637 -0.17938 0.16412 1.17441 0.81401 0.75717 0.56262 0.91443 0.92893 0.75931 0.04017 0.17458 0.21042 1.17439 0.81404 0.75204 0.55929 0.92211 0.90161 0.78560 0.10691 0.11252 0.21905 1.17454 0.81402 0.79204 0.24372 0.90260 0.84303 0.73853 0.07085 0.04829 0.16859 1.17438 0.81409 0.75440 0.52614 0.93206 0.89821 0.78656 0.05717 0.05223 0.20916 1.17438 0.81409 0.75389 0.51894 0.90886 0.91535 0.79269 -0.01124 0.13911 0.20756 1.17453 0.81398 0.75560 0.63221 0.76021 0.93421 0.83092 -0.04014 0.02239 0.21407 1.17452 0.81444 0.79473 0.13466 0.83605 0.82765 0.81263 0.13909 0.08781 0.10207 0.50834 0.21102 0.51476 0.24839 0.51036 0.22634 0.51080 0.22871 0.49428 0.19474 0.49193 0.19410 0.48672 0.16450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C H H H H H H H -0.038514 -0.202870 -0.211588 -0.470335 -0.638486 0.266286 -0.336062 -0.347558 0.203791 -0.204398 -0.213625 -0.097983 0.276339 0.280638 0.236850 0.263296 0.260489 0.310978 0.313971 0.348781 0.00000 -2.51375660e-01 -2.20633250e+00 1.17597063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6389 -5.6079 2.9890 6.3868 -87.5204 -75.7832 -82.9273 -19.5053 10.4887 1.2597 -5.4434 6.2937 -0.8503 -19.5053 10.4887 1.2597 157.5844 8.8961 13.3087 30.6207 -43.7395 47.2921 35.3138 4.4088 11.3511 -14.9992 -4521.6843 -548.4362 -166.5189 -296.3503 178.3870 -39.3610 -16.1162 35.2132 -26.2042 -770.8390 -814.1876 -108.8334 -15.5509 34.2421 -14.0140 0 -1028.2983664 8.521E-9 2.363E-4 -4.0470503,4.6792307,-0.6321804,-14.5016894,7.7980637,0.9365638 C01 [X(C8H7Cl1N2O2)] -0.2513757 -2.2063325 1.1759706 @ -0.000282795 -0.000076513 -0.000009609 -0.000339536 -0.000209845 0.000285264 -0.000196675 -0.000284250 0.000454001 -0.000319426 0.000508885 0.000116631 -0.000135596 0.000072824 0.000102725 -0.000425016 -0.000270660 0.000036072 -0.000043287 -0.000037927 0.000021998 0.000122666 0.000246003 0.000132220 0.000820113 -0.000132393 -0.000501787 -0.000133684 -0.000041778 -0.000018874 -0.000149205 -0.000022572 -0.000004818 0.000730150 0.000146128 0.000007128 0.000267498 0.000023627 -0.000541634 0.000039174 -0.000035949 -0.000026665 -0.000049642 -0.000007491 0.000000815 0.000035577 -0.000056018 -0.000020016 0.000012291 0.000065911 0.000007341 0.000005641 0.000063058 0.000014293 0.000084141 0.000015304 -0.000036715 -0.000042390 0.000033658 -0.000018371 191.55079999999992 AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000096219 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25740.inp" -scrdir="/scratch/" chk=000096219-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 000096219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000820 0.000238 0.016730 0.006149 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.952890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.3954939327 152 352 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.852482 0.000000 8.963750 2.989789 0.000000 6.894644 2.351712 2.381308 0.000000 9.039305 4.201313 2.334104 2.345283 0.000000 4.631864 2.424544 4.413317 2.459972 4.784224 0.000000 4.100095 2.873640 5.479359 3.709807 6.002832 1.418828 0.000000 4.100551 3.687506 5.015633 2.933857 5.042824 1.420076 2.448171 0.000000 6.137812 1.257797 3.011556 1.415153 3.663170 1.507621 2.501187 2.577889 0.000000 2.791712 4.271071 6.787522 4.889284 7.173838 2.458977 1.408827 2.833176 3.811775 0.000000 2.788277 4.860884 6.418037 4.329071 6.390543 2.460654 2.831774 1.411788 3.864603 2.464689 0.000000 1.818337 5.070362 7.164703 5.112834 7.315621 2.813536 2.425563 2.427249 4.319673 1.410507 1.409118 0.000000 8.308661 2.952082 1.252562 1.436889 1.394504 3.824394 5.008365 4.293728 2.533412 6.258123 5.701153 6.524161 0.000000 4.972800 2.545183 5.452138 3.999142 6.186439 2.166075 1.094701 3.432186 2.661434 2.181348 3.926114 3.426755 5.128385 0.000000 4.948979 4.025496 4.635830 2.676817 4.470057 2.194321 3.449089 1.096517 2.829657 3.928504 2.160930 3.413965 3.862710 4.345484 0.000000 2.921768 4.941137 7.651259 5.845745 8.118491 3.453543 2.182190 3.926732 4.683047 1.093614 3.451612 2.178898 7.180020 2.529061 5.021855 0.000000 2.916284 5.822447 7.064717 5.007582 6.870636 3.455516 3.925165 2.184756 4.758559 3.451586 1.093628 2.177447 6.309460 5.019405 2.495230 4.348459 0.000000 6.543301 3.225345 3.220574 1.022519 2.503357 2.567130 3.889390 2.590937 2.092532 4.866085 3.903619 4.846706 2.111417 4.389886 2.156960 5.880010 4.440110 0.000000 8.797341 4.555413 3.241239 2.554242 1.018781 4.793025 5.973107 4.963301 3.871175 7.054367 6.221552 7.137079 2.127460 6.217840 4.429213 7.991096 6.664910 2.383796 0.000000 10.030300 4.918996 2.550074 3.274579 1.018396 5.733601 6.942186 6.000095 4.533798 8.145043 7.356746 8.301645 2.063928 7.067416 5.376504 9.081080 7.806696 3.497625 1.752781 0.000000 C8H7ClN2O2 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 0 191.55079999999992 AuxInfo=1/0/N:7,8,10,11,6,12,9,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20ClO1O1NNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s2s4s6;s7;s8;s1s10s11;s3s4s5;s7;s8;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 2.2522947 0.2616444 0.2412748 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= 4656 NPrTT= 23729 LenC2= 4149 LenP2D= 14141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.99D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1027.96577771743 -1026.97624149105 0.989536226374 -1027.68971845910 -0.713476968050 -1028.23078066146 -0.541062202357 -1028.25855801704 -0.027777355581 -1028.29437075970 -0.035812742662 -1028.29671178744 -0.002341027740 -1028.29820838313 -0.001496595690 -1028.29829905569 -0.000090672555 -1028.29831461970 -0.000015564013 -1028.29835444709 -0.000039827387 -1028.29835379370 0.000000653389 -1028.29835466569 -0.000000871989 -1028.29835469694 -0.000000031255 -1028.29835473839 -0.000000041452 -1028.29835474512 -0.000000006722 -1028.29835474519 -0.000000000076 -1028.29835474519 0.000000000002 -1028.29835474522 -0.000000000030 -1028.29835475 19 1.024361776724e+03 -4.005132826868e+03 1.160077201466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 3.65D+02 9.59D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 7.86D+01 1.48D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 5.32D-01 1.80D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 6.76D-04 3.91D-03. 52 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 1.35D-07 3.11D-05. 10 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 1.45D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 2.65D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.846 1.408 109.020 -2.879 1.724 58.368 315.526 21.482 246.663 -14.487 0.659 99.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT632.500S 2017-06-29T12:46:28.000+02:00 -100.71903 -18.75513 -18.74846 -14.05524 -14.03868 -10.05060 -10.02681 -9.98950 -9.94620 -9.94586 -9.94292 -9.93986 -9.93652 -9.19805 -7.02382 -7.01016 -7.00961 -0.98384 -0.95994 -0.87190 -0.83541 -0.82885 -0.78237 -0.71183 -0.70326 -0.62830 -0.58595 -0.56754 -0.53958 -0.53136 -0.50733 -0.47507 -0.44928 -0.44030 -0.42126 -0.40904 -0.39624 -0.37702 -0.37550 -0.36649 -0.35429 -0.34924 -0.33720 -0.30477 -0.28375 -0.26079 -0.25338 -0.24975 -0.24212 -0.23068 -0.21408 -0.09884 -0.07108 -0.03686 -0.02836 0.00341 0.02632 0.06370 0.07742 0.08621 0.09341 0.12784 0.13501 0.13640 0.14133 0.15706 0.18075 0.18614 0.20432 0.22235 0.23584 0.24904 0.25826 0.26584 0.28261 0.28529 0.30562 0.31022 0.31899 0.32611 0.33590 0.34363 0.36407 0.36767 0.37496 0.38729 0.39364 0.40090 0.40929 0.42088 0.42778 0.44707 0.46373 0.47397 0.48288 0.49026 0.50582 0.52001 0.54329 0.55883 0.59341 0.59866 0.61517 0.65737 0.67193 0.67580 0.70465 0.71608 0.73366 0.75424 0.76221 0.77750 0.79082 0.82048 0.84522 0.86536 0.87950 0.90311 0.91193 0.92778 0.94282 0.97604 1.01951 1.04033 1.06321 1.07493 1.11460 1.15696 1.20518 1.23671 1.31637 1.35958 1.43176 1.62863 1.69037 5.85921 5.89077 5.89362 8.78948 22.23545 22.36928 22.45744 22.54064 22.54351 22.62574 22.66807 22.74585 31.41290 31.45338 41.52219 41.54460 217.69109 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 Cl O O N N C C C C C C C C H H H H H H H -0.038501 -0.202860 -0.211589 -0.470347 -0.638468 0.266233 -0.335985 -0.347598 0.203827 -0.204396 -0.213605 -0.098017 0.276331 0.280606 0.236869 0.263292 0.260492 0.310974 0.313961 0.348779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.038501 -0.202860 -0.211589 -0.159373 0.024271 0.266233 -0.055378 -0.110729 0.203827 0.058896 0.046887 -0.098017 0.276331 0.00000 -2.47692217e-01 -2.12141690e+00 1.32368852e+00 1.89845858e+02 1.40804452e+00 1.09020139e+02 -2.87942613e+00 1.72449776e+00 5.83679133e+01 -6.1175 -0.0025 -0.0015 0.0008 2.1720 10.6018 42.1739 45.3297 75.3043 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 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