Gaussian 09 GINC-KIMIK2030 CBGUSER 000269036 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,15,11,12,13,9,8,16,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8;s4;s6;s9s10;s11;s12s14;s2s10;s16;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1360.inp" -scrdir="/scratch/" chk=000269036.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269036 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 7 16 4 5 9 6 11 7 8 7 12 10 18 13 19 13 16 14 20 15 21 22 15 23 24 17 25 26 27 1.2028 1.214 1.4797 1.43 1.383 1.4299 1.3819 1.5044 1.3794 1.5065 1.3792 1.4138 1.0917 1.4089 1.0878 1.3999 1.4974 1.4131 1.0876 1.4132 1.0909 1.0976 1.3908 1.0909 1.0898 1.4998 1.0981 1.0981 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 7 1 1 5 5 5 10 3 3 13 8 8 13 4 4 14 6 6 15 9 9 10 11 11 15 12 12 14 2 2 10 16 16 16 25 25 26 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 5 9 9 6 11 11 7 8 8 7 12 12 5 6 6 10 18 18 13 19 19 13 16 16 14 20 20 15 21 21 10 22 22 15 23 23 14 24 24 10 17 17 25 26 27 26 27 27 108.3973 131.1113 120.4914 108.3652 131.033 120.6018 109.3611 121.3198 129.3191 109.3249 121.1227 129.5524 127.5895 127.8589 104.5516 118.3289 120.2509 121.4201 118.0875 121.5966 120.3159 120.1679 122.2329 117.5992 118.1294 121.5354 120.3352 118.1546 121.0552 120.7902 121.6044 119.5708 118.8248 121.1972 118.9089 119.8939 120.7944 119.1326 120.0731 120.6228 121.3133 118.0639 112.1117 112.1261 110.6482 107.8319 106.9177 106.9211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 8 8 3 3 7 7 4 4 12 12 4 4 7 7 5 5 18 18 3 3 19 19 8 8 16 16 8 8 13 13 4 4 20 20 6 6 21 21 11 11 23 23 2 2 2 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 6 11 6 11 7 8 7 8 13 19 13 19 7 12 7 12 14 20 14 20 1 6 1 6 10 18 10 18 1 5 1 5 15 21 15 21 13 16 13 16 10 22 10 22 9 22 9 22 2 17 2 17 15 23 15 23 14 24 14 24 12 24 12 24 25 26 27 25 26 27 0.0001 179.9959 -179.998 -0.0022 0.0013 -179.9956 179.9996 0.0028 179.9946 -0.0054 -0.0033 179.9967 -0.0014 179.9947 -179.9977 -0.0017 -179.9932 0.0078 0.0022 -179.9968 179.9902 -0.002 -0.0133 179.9945 0.0012 179.9982 -179.995 0.002 -179.9901 0.0021 0.0142 -179.9935 0.0003 179.9994 179.9955 -0.0054 -0.0045 179.9958 179.9985 -0.0012 -0.0001 -179.9947 180.0 0.0053 0.004 179.9987 -179.9963 -0.0016 179.9822 0.0039 -0.0175 -179.9958 -0.0014 179.9985 179.9976 -0.0026 0.0005 -179.9975 -179.9986 0.0033 0.0 179.9981 -179.9998 -0.0018 -119.1849 119.3482 0.0748 60.7933 -60.6737 -179.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6743 LenP2D= 22877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.10D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00694 0.00768 0.00781 0.00800 0.01235 0.01437 0.01593 0.01642 0.01689 0.01718 0.01814 0.02006 0.02014 0.02033 0.02066 0.02074 0.02131 0.02135 0.02168 0.02184 0.02187 0.02212 0.07308 0.07423 0.14361 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16032 0.16295 0.21989 0.22453 0.22578 0.23001 0.23752 0.24528 0.24682 0.25000 0.25000 0.25000 0.25043 0.25579 0.28466 0.31025 0.32112 0.32522 0.33494 0.33897 0.33917 0.33977 0.34110 0.34635 0.34714 0.34731 0.34846 0.35080 0.35117 0.36336 0.38887 0.41046 0.41226 0.42774 0.43419 0.44418 0.45819 0.47287 0.47430 0.48594 0.49445 0.79770 1.00651 RFO step: Lambda=-1.62200868D-06. 1 2 0.00074981 0.00000077 0.00000070 0.00000024 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 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 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 D67 D68 D69 D70 2.38394 2.39348 2.80913 2.69818 2.66138 2.69845 2.65688 2.84773 2.64437 2.84522 2.65060 2.69312 2.06882 2.67222 2.06952 2.69201 2.84608 2.68530 2.07000 2.68236 2.06908 2.07003 2.67690 2.07043 2.06949 2.88053 2.09018 2.09015 2.07888 1.89336 2.29911 2.09072 1.89327 2.29335 2.09657 1.90157 2.12803 2.25358 1.90219 2.12351 2.25748 2.22166 2.22714 1.83439 2.07059 2.08760 2.12500 2.06881 2.11847 2.09590 2.08236 2.13850 2.06232 2.06704 2.12003 2.09612 2.06329 2.10079 2.11911 2.12586 2.11160 2.04573 2.11480 2.08418 2.08420 2.10116 2.09387 2.08816 2.10262 2.10852 2.07205 1.93695 1.93710 1.90462 1.87259 1.90597 1.90605 0.00000 3.14156 -3.14156 0.00000 0.00008 -3.14154 -3.14154 0.00002 3.14156 -0.00001 0.00000 -3.14157 -0.00008 3.14155 3.14154 -0.00001 -3.14156 0.00001 0.00000 3.14157 -3.14142 -0.00012 0.00020 3.14150 -0.00003 -3.14158 3.14153 -0.00002 3.14142 0.00012 -0.00022 -3.14151 0.00001 3.14158 -3.14153 0.00004 0.00001 -3.14155 3.14156 0.00000 -0.00002 3.14157 3.14156 -0.00004 0.00001 -3.14158 3.14157 -0.00002 3.14155 -0.00045 0.00000 3.14118 0.00001 3.14159 -3.14156 0.00002 -0.00001 3.14158 -3.14157 0.00001 0.00000 -3.14159 -3.14158 0.00002 -2.10085 2.10167 0.00032 1.04115 -1.03951 -3.14086 -0.00012 -0.00002 0.00001 0.00021 -0.00014 0.00021 -0.00013 -0.00020 -0.00013 -0.00019 -0.00007 -0.00006 0.00002 -0.00012 -0.00003 -0.00005 -0.00051 -0.00006 -0.00004 -0.00010 -0.00001 0.00005 -0.00008 -0.00001 -0.00002 -0.00012 -0.00001 -0.00001 0.00003 -0.00007 0.00000 0.00007 -0.00006 0.00003 0.00004 0.00003 -0.00012 0.00009 0.00003 -0.00008 0.00006 -0.00005 -0.00002 0.00007 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00005 0.00005 -0.00011 0.00005 -0.00003 -0.00003 0.00006 0.00001 -0.00009 0.00008 -0.00001 0.00004 -0.00003 0.00003 0.00004 -0.00007 0.00004 0.00004 -0.00008 -0.00004 -0.00008 0.00012 0.00019 0.00017 -0.00002 -0.00010 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00006 -0.00005 0.00001 0.00004 -0.00006 -0.00001 0.00046 0.00037 -0.00004 -0.00006 0.00002 -0.00005 0.00002 -0.00043 0.00002 -0.00048 0.00005 -0.00015 -0.00005 -0.00022 -0.00005 0.00013 -0.00052 -0.00022 -0.00006 -0.00024 -0.00005 -0.00001 0.00007 -0.00003 -0.00004 -0.00014 -0.00006 -0.00006 -0.00015 -0.00004 0.00009 -0.00005 -0.00004 0.00008 -0.00003 -0.00009 0.00006 0.00003 -0.00007 0.00005 0.00002 -0.00015 -0.00010 0.00025 -0.00003 -0.00015 0.00018 0.00001 -0.00010 0.00010 -0.00003 -0.00005 0.00007 -0.00004 -0.00006 0.00010 -0.00006 -0.00021 0.00027 0.00004 0.00026 -0.00030 0.00006 0.00011 -0.00018 0.00002 0.00018 -0.00020 0.00008 -0.00048 0.00040 -0.00011 -0.00012 -0.00012 0.00001 0.00018 0.00018 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 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 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 -0.00004 -0.00007 0.00007 0.00000 -0.00031 -0.00017 0.00010 0.00061 -0.00026 0.00061 -0.00024 -0.00041 -0.00025 -0.00036 -0.00013 -0.00003 0.00010 -0.00015 -0.00003 -0.00015 -0.00131 -0.00001 -0.00006 -0.00008 0.00002 0.00017 -0.00020 -0.00001 -0.00003 -0.00025 0.00002 0.00002 0.00018 -0.00019 -0.00011 0.00030 -0.00018 -0.00001 0.00018 0.00015 -0.00047 0.00032 0.00013 -0.00032 0.00019 -0.00007 -0.00002 0.00009 0.00013 -0.00020 0.00007 -0.00006 -0.00017 0.00023 0.00020 -0.00040 0.00020 -0.00010 -0.00021 0.00031 0.00009 -0.00045 0.00037 -0.00011 0.00012 -0.00001 0.00003 0.00026 -0.00029 0.00012 0.00025 -0.00037 -0.00024 -0.00002 0.00026 0.00143 0.00131 -0.00039 -0.00018 -0.00112 -0.00113 -0.00001 0.00018 -0.00019 0.00000 -0.00037 -0.00022 -0.00021 -0.00007 0.00022 0.00014 0.00002 -0.00006 0.00038 0.00023 0.00022 0.00007 -0.00022 -0.00014 -0.00002 0.00007 -0.00090 0.00058 -0.00106 0.00042 0.00008 -0.00003 0.00026 0.00014 0.00090 -0.00059 0.00107 -0.00042 -0.00007 0.00004 -0.00025 -0.00015 -0.00006 -0.00011 0.00006 0.00002 0.00001 0.00000 0.00009 0.00008 0.00001 0.00002 0.00006 0.00007 -0.00111 0.00106 -0.00116 0.00101 -0.00002 0.00002 -0.00011 -0.00006 0.00002 0.00005 -0.00009 -0.00006 0.00002 -0.00001 -0.00002 -0.00005 0.00171 0.00014 0.00097 -0.00046 -0.00203 -0.00120 0.00015 0.00020 0.00006 0.00055 -0.00023 0.00055 -0.00022 -0.00084 -0.00023 -0.00084 -0.00008 -0.00018 0.00006 -0.00037 -0.00009 -0.00002 -0.00183 -0.00022 -0.00012 -0.00032 -0.00003 0.00016 -0.00013 -0.00004 -0.00007 -0.00038 -0.00004 -0.00005 0.00003 -0.00023 -0.00002 0.00025 -0.00022 0.00007 0.00015 0.00006 -0.00041 0.00035 0.00006 -0.00027 0.00021 -0.00022 -0.00011 0.00034 0.00010 -0.00035 0.00026 -0.00005 -0.00027 0.00032 0.00017 -0.00045 0.00028 -0.00014 -0.00027 0.00041 0.00003 -0.00066 0.00063 -0.00006 0.00037 -0.00031 0.00010 0.00037 -0.00047 0.00014 0.00043 -0.00057 -0.00016 -0.00050 0.00066 0.00132 0.00120 -0.00050 -0.00017 -0.00094 -0.00095 -0.00001 0.00018 -0.00019 0.00000 -0.00036 -0.00022 -0.00021 -0.00006 0.00021 0.00014 0.00002 -0.00006 0.00037 0.00022 0.00021 0.00006 -0.00022 -0.00014 -0.00002 0.00006 -0.00089 0.00057 -0.00104 0.00041 0.00008 -0.00004 0.00026 0.00014 0.00089 -0.00057 0.00105 -0.00041 -0.00006 0.00004 -0.00024 -0.00014 -0.00006 -0.00010 0.00007 0.00002 0.00001 0.00000 0.00008 0.00008 0.00001 0.00002 0.00006 0.00006 -0.00108 0.00104 -0.00113 0.00099 -0.00002 0.00002 -0.00010 -0.00006 0.00002 0.00005 -0.00008 -0.00006 0.00002 -0.00001 -0.00002 -0.00005 0.00160 0.00017 0.00093 -0.00053 -0.00196 -0.00120 2.38409 2.39368 2.80919 2.69873 2.66115 2.69900 2.65666 2.84689 2.64414 2.84438 2.65052 2.69294 2.06888 2.67186 2.06943 2.69199 2.84425 2.68507 2.06987 2.68204 2.06905 2.07019 2.67677 2.07038 2.06942 2.88014 2.09013 2.09011 2.07891 1.89313 2.29909 2.09097 1.89305 2.29342 2.09672 1.90163 2.12762 2.25393 1.90225 2.12324 2.25769 2.22144 2.22703 1.83472 2.07068 2.08725 2.12525 2.06876 2.11820 2.09622 2.08254 2.13805 2.06259 2.06690 2.11976 2.09653 2.06331 2.10013 2.11974 2.12580 2.11197 2.04542 2.11490 2.08455 2.08373 2.10130 2.09430 2.08759 2.10246 2.10803 2.07270 1.93827 1.93830 1.90412 1.87242 1.90503 1.90509 -0.00001 -3.14145 3.14144 -0.00001 -0.00028 3.14142 3.14144 -0.00004 -3.14141 0.00012 0.00002 3.14156 0.00029 -3.14141 -3.14143 0.00006 3.14141 -0.00012 -0.00002 -3.14156 3.14088 0.00044 -0.00084 -3.14127 0.00005 3.14157 -3.14140 0.00012 -3.14088 -0.00045 0.00083 3.14126 -0.00005 -3.14157 3.14141 -0.00010 -0.00004 3.14154 -3.14156 0.00002 -0.00001 3.14157 -3.14155 0.00004 0.00002 -3.14156 -3.14156 0.00004 3.14047 0.00059 -0.00113 -3.14102 -0.00002 -3.14158 3.14152 -0.00004 0.00001 -3.14156 3.14153 -0.00005 0.00002 -3.14159 3.14158 -0.00003 -2.09926 2.10184 0.00125 1.04062 -1.04147 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000075 0.003023 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749558e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 7 16 4 5 9 6 11 7 8 7 12 10 18 13 19 13 16 14 20 15 21 22 15 23 24 17 25 26 27 1.2615 1.2666 1.4865 1.4278 1.4083 1.428 1.406 1.507 1.3993 1.5056 1.4026 1.4251 1.0948 1.4141 1.0951 1.4246 1.5061 1.421 1.0954 1.4194 1.0949 1.0954 1.4166 1.0956 1.0951 1.5243 1.1061 1.1061 1.1001 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 5 3 3 6 3 3 7 4 4 7 1 1 5 5 5 10 3 3 13 8 8 13 4 4 14 6 6 15 9 9 10 11 11 15 12 12 14 2 2 10 16 16 16 25 25 26 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 5 9 9 6 11 11 7 8 8 7 12 12 5 6 6 10 18 18 13 19 19 13 16 16 14 20 20 15 21 21 10 22 22 15 23 23 14 24 24 10 17 17 25 26 27 26 27 27 108.4814 131.7294 119.7892 108.4762 131.3994 120.1244 108.9521 121.9272 129.1207 108.9875 121.6683 129.3442 127.2917 127.6057 105.1027 118.6359 119.6108 121.7533 118.5341 121.3794 120.0864 119.3107 122.5272 118.1621 118.4328 121.4686 120.0986 118.2177 120.3663 121.416 121.8029 120.9855 117.2115 121.1693 119.4148 119.4158 120.3876 119.9697 119.6427 120.4711 120.8094 118.7195 110.9791 110.9879 109.1269 107.2916 109.2043 109.2084 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D66 D67 D68 D69 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 8 8 3 3 7 7 4 4 12 12 4 4 7 7 5 5 18 18 3 3 19 19 8 8 16 16 8 8 13 13 4 4 20 20 6 6 21 21 11 11 23 23 2 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 6 11 6 11 7 8 7 8 13 19 13 19 7 12 7 12 14 20 14 20 1 6 1 6 10 18 10 18 1 5 1 5 15 21 15 21 13 16 13 16 10 22 10 22 9 22 9 22 2 17 2 17 15 23 15 23 14 24 14 24 12 24 12 24 25 26 27 25 26 0.0 -180.0021 180.0018 -0.0003 0.0046 180.0028 180.003 0.0013 -180.0018 -0.0008 0.0002 180.0012 -0.0046 -180.0022 -180.0028 -0.0004 180.0021 0.0008 -0.0001 -180.0014 180.0098 -0.0071 0.0117 -180.0052 -0.0017 180.001 -180.0039 -0.0012 -180.0099 0.0071 -0.0125 180.0045 0.0007 -180.0008 180.0036 0.0021 0.0008 180.0027 -180.0019 0.0 -0.0011 179.9988 -180.0021 -0.0022 0.0006 -179.9993 -180.0012 -0.0011 179.9978 -0.0257 -0.0003 -180.0238 0.0003 -180.0002 180.0016 0.001 -0.0005 -180.0009 180.001 0.0006 0.0 -179.9996 180.0006 0.001 -120.37 120.4171 0.0182 59.6536 -59.5593 -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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,11,12,13,9,8,16,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8;s4;s6;s9s10;s11;s12s14;s2s10;s16;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.743867 0.000000 3.557653 4.982450 0.000000 3.559854 6.461912 1.479681 0.000000 2.432672 4.757967 1.430030 2.360099 0.000000 2.437316 7.063145 2.359552 1.429943 2.381539 0.000000 1.202841 6.193389 2.394744 2.395825 1.504443 1.506484 0.000000 3.114328 3.641006 2.449210 3.674583 1.379434 3.738770 2.606941 0.000000 4.812429 4.180228 1.382953 2.606345 2.442235 3.717331 3.706373 2.848834 0.000000 4.502817 2.359704 2.793783 4.250641 2.398472 4.718989 3.849933 1.413822 2.451930 0.000000 4.815711 7.428674 2.604547 1.381858 3.716455 2.442557 3.707349 4.982676 3.296187 5.372883 0.000000 3.124991 8.442180 3.672733 2.446532 3.739097 1.379168 2.611069 5.071158 4.982068 6.096102 2.846270 0.000000 5.175451 2.771332 2.394216 3.830786 2.771919 4.698460 4.258703 2.438837 1.408896 1.399915 4.679653 6.047922 0.000000 5.185080 8.768396 3.833825 2.397445 4.702501 2.776077 4.264717 6.052914 4.684239 6.627035 1.413124 2.438015 6.046280 0.000000 4.511299 9.208328 4.242591 2.785177 4.714367 2.395536 3.850735 6.091688 5.365557 6.928899 2.442794 1.413210 6.615477 1.390784 0.000000 5.604302 1.214017 4.289472 5.747954 3.791442 6.159172 5.150727 2.549432 3.795499 1.497441 6.856498 7.527596 2.478799 8.123264 8.411349 0.000000 5.567614 2.369812 5.209703 6.574861 4.339021 6.687163 5.434538 2.959882 5.021119 2.570036 7.813132 7.993782 3.834888 8.970752 9.051013 1.499844 0.000000 2.958415 4.006488 3.439451 4.505115 2.147587 4.270383 2.891158 1.091742 3.940498 2.190914 5.863724 5.496762 3.435855 6.814104 6.665914 2.801737 2.614883 0.000000 5.716178 4.822068 2.161504 2.931847 3.440134 4.260150 4.555393 3.936505 1.087756 3.433232 3.148921 5.377185 2.171485 4.556063 5.483195 4.650255 5.974286 5.028205 0.000000 5.717045 7.316238 2.928217 2.159747 4.257323 3.439628 4.554562 5.376238 3.146543 5.489204 1.087595 3.933796 4.549671 2.175370 3.424534 6.913646 8.028405 6.356972 2.647052 0.000000 2.987863 9.042148 4.512711 3.442030 4.284245 2.155079 2.910089 5.511123 5.871782 6.682714 3.937148 1.090880 6.820317 3.427333 2.183002 8.042867 8.325985 5.738825 6.364028 5.024663 0.000000 6.266421 2.426358 3.390903 4.758078 3.869343 5.736065 5.355439 3.425953 2.171650 2.155500 5.433862 7.063636 1.097615 6.836790 7.532019 2.648185 4.139901 4.335369 2.499680 5.115296 7.875083 0.000000 6.270906 9.582222 4.748199 3.382701 5.729196 3.866911 5.354057 7.057280 5.423798 7.530773 2.162705 3.424765 6.822453 1.090860 2.153261 9.017495 9.940799 7.859207 5.106276 2.489818 4.326400 7.516428 0.000000 5.258411 10.289858 5.330561 3.874956 5.744542 3.381048 4.759714 7.114400 6.450455 7.998609 3.428331 2.164353 7.705278 2.154300 1.089812 9.474707 10.067451 7.626960 6.531221 4.320943 2.502226 8.618741 2.480574 0.000000 5.217041 3.100367 5.262988 6.541996 4.264627 6.518122 5.203921 2.945980 5.246833 2.884650 7.820471 7.773848 4.194142 8.906165 8.889034 2.166838 1.098082 2.412679 6.240305 8.120013 8.029973 4.627431 9.903409 9.873642 0.000000 5.215078 3.101349 5.261848 6.540657 4.263121 6.516455 5.202108 2.944498 5.246184 2.884007 7.819242 7.772067 4.193825 8.904740 8.887373 2.166991 1.098051 2.410699 6.239833 8.119034 8.028052 4.627560 9.902051 9.871902 1.774813 0.000000 6.641268 2.519506 6.232576 7.628479 5.427044 7.784101 6.536383 4.050260 5.914046 3.501416 8.835917 9.095065 4.628830 10.025911 10.141300 2.151896 1.102322 3.701411 6.799484 8.990532 9.425103 4.719234 10.978018 11.163158 1.767871 1.767884 0.000000 1.2534545 0.2689716 0.2217600 -9.93542 -9.93108 -9.92888 -9.92806 -9.92759 -9.92713 -9.92707 -9.92678 -9.92501 -9.92476 -9.92368 -9.89814 -0.99737 -0.98330 -0.83469 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6.045856 5.057304 0.000000 5.793269 7.437007 2.966355 2.187365 4.292383 3.459238 4.575187 5.437119 3.207879 5.573012 1.095395 3.965351 4.616724 2.186393 3.460264 7.009372 8.146751 6.410453 2.712837 0.000000 2.998905 9.141836 4.534724 3.462260 4.303292 2.172316 2.918954 5.540270 5.921808 6.732194 3.964875 1.094909 6.870470 3.460667 2.198603 8.095807 8.392281 5.746394 6.423878 5.060212 0.000000 6.327535 2.442952 3.429741 4.808608 3.887909 5.778678 5.378006 3.434430 2.189626 2.157872 5.513030 7.134314 1.095413 6.922499 7.622939 2.659891 4.176800 4.351890 2.527037 5.204477 7.930607 0.000000 6.340659 9.716408 4.795323 3.421761 5.773024 3.894804 5.381701 7.124697 5.499231 7.622777 2.179192 3.448260 6.902242 1.095622 2.175210 9.119585 10.062358 7.912902 5.188438 2.508428 4.361962 7.617220 0.000000 5.315564 10.426534 5.380879 3.918681 5.793574 3.418772 4.795232 7.181309 6.530253 8.088250 3.457538 2.183384 7.787978 2.177257 1.095125 9.570941 10.180081 7.675228 6.618115 4.354989 2.537265 8.714793 2.496304 0.000000 5.252401 3.160048 5.314296 6.596016 4.308873 6.567089 5.244965 2.970714 5.291367 2.902349 7.901991 7.837217 4.238454 8.990006 8.966985 2.180410 1.106074 2.444449 6.291843 8.212074 8.069836 4.650411 9.996859 9.958253 0.000000 5.251417 3.160389 5.313401 6.595030 4.307937 6.566047 5.243992 2.969877 5.290637 2.901812 7.901002 7.836135 4.237923 8.988954 8.965893 2.180511 1.106061 2.443651 6.291141 8.211146 8.068760 4.650094 9.995809 9.957143 1.781583 0.000000 6.707320 2.533953 6.294006 7.696091 5.485875 7.851967 6.598539 4.089844 5.956482 3.517750 8.929259 9.181194 4.665829 10.124756 10.240253 2.152356 1.100098 3.759576 6.845010 9.090660 9.491255 4.726460 11.086208 11.269464 1.798364 1.798399 0.000000 1.2272012 0.2626116 0.2166173 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6735 LenP2D= 22754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.836385200374 -726.922332152576 -0.085946952202 -727.005654698098 -0.083322545522 -726.571647581227 0.434007116871 -727.068850636662 -0.497203055435 -727.102331942842 -0.033481306180 -727.103107682614 -0.000775739772 -727.103140414517 -0.000032731903 -727.103148970755 -0.000008556237 -727.103150221973 -0.000001251218 -727.103148582180 0.000001639793 -727.103148676139 -0.000000093959 -727.103148696029 -0.000000019889 -727.103148788928 -0.000000092899 -727.103148795065 -0.000000006138 -727.103148795294 -0.000000000229 -727.103148795306 -0.000000000012 -727.103148795304 0.000000000002 -727.103148795 18 7.244374343966e+02 -3.807783667999e+03 1.299180797941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21307309e+00 5.55367526e-01 -1.41263332e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003791999 -0.087391932 -0.000006799 -0.047421106 0.061374740 0.000007596 0.011770276 -0.015105704 0.000001300 -0.011715856 -0.014095442 -0.000002834 0.010590938 0.006992083 -0.000003284 -0.012954845 0.007496113 -0.000006099 0.004578207 0.080821995 0.000017760 -0.007176705 -0.007610362 -0.000005424 -0.007640842 0.010010329 0.000004373 -0.007970677 -0.006895949 -0.000008763 0.005787613 0.009750080 0.000003340 0.011611879 -0.007931147 0.000001798 0.001960515 0.018216549 -0.000004422 0.001816659 0.016122222 0.000002979 0.009911802 -0.013233157 -0.000004655 0.039274053 -0.047029211 0.000016252 -0.013247011 -0.013684985 -0.000018212 -0.000208879 -0.001989118 0.000001231 0.001423697 0.004703174 -0.000001000 -0.000921197 0.005161677 -0.000001458 0.000195301 -0.002987288 -0.000001792 -0.001126958 -0.002984859 0.000002991 0.002879365 0.001798122 0.000000158 0.003890944 -0.000016763 0.000000952 0.004105644 -0.002524323 0.003365027 0.004112750 -0.002532567 -0.003363241 0.000266430 0.003565723 0.000002227 0.087391932 0.018320297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.115366669286 -727.115365412294 0.000001256992 -727.115352847266 0.000012565027 -727.115408153941 -0.000055306675 -727.115409566497 -0.000001412555 -727.115409663390 -0.000000096893 -727.115409702531 -0.000000039141 -727.115409704428 -0.000000001896 -727.115409704691 -0.000000000264 -727.115409704738 -0.000000000047 -727.115409704723 0.000000000015 -727.115409705 11 7.235294159576e+02 -3.782670521821e+03 1.287160206694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.773074 -18.759296 -10.003246 -9.997854 -9.946722 -9.942538 -9.937642 -9.936715 -9.935499 -9.934193 -9.934171 -9.933194 -9.933057 -9.932223 -9.931364 -9.931090 -9.904268 -0.963447 -0.953853 -0.833069 -0.796493 -0.751475 -0.718666 -0.702002 -0.690077 -0.667663 -0.623488 -0.601041 -0.557409 -0.549613 -0.532876 -0.499785 -0.476605 -0.451915 -0.446581 -0.423181 -0.419223 -0.410247 -0.408249 -0.406311 -0.401853 -0.397053 -0.380446 -0.367225 -0.362507 -0.345675 -0.343062 -0.340578 -0.336627 -0.324791 -0.321271 -0.318813 -0.277527 -0.255846 -0.252110 -0.224224 -0.219843 -0.208099 -0.134222 -0.104906 -0.064430 -0.052984 -0.014709 0.013340 0.075903 0.079477 0.091715 0.093696 0.106693 0.109913 0.113168 0.121263 0.123795 0.131335 0.148053 0.150911 0.166217 0.166878 0.171614 0.181575 0.197213 0.205839 0.207598 0.228525 0.235477 0.236415 0.248724 0.250206 0.256511 0.262707 0.270703 0.270932 0.281184 0.281522 0.297996 0.298312 0.315357 0.321887 0.326186 0.327957 0.341178 0.342390 0.344745 0.348206 0.356434 0.361408 0.372322 0.375451 0.377281 0.381999 0.392219 0.401108 0.403245 0.403445 0.423625 0.432150 0.446410 0.455833 0.460249 0.471773 0.481884 0.484599 0.519083 0.520341 0.523595 0.529203 0.543987 0.556320 0.586636 0.587845 0.595138 0.620599 0.627887 0.640370 0.669302 0.682517 0.735081 0.747688 0.752700 0.778576 0.781108 0.796340 0.805874 0.833140 0.849614 0.880915 0.891843 0.919016 0.921653 0.948881 0.968694 0.976361 0.993197 1.021410 1.047269 1.055087 1.055498 1.081367 1.104828 1.118462 1.145362 1.156594 1.174094 1.192495 1.212492 1.241472 1.256722 1.299109 1.383973 1.417281 1.447914 1.654858 1.699746 22.232228 22.426343 22.474442 22.518418 22.558004 22.586538 22.601054 22.610793 22.623453 22.662906 22.688225 22.711337 22.733816 22.768926 22.792909 41.533404 41.541681 29.116800 29.117208 15.954415 15.956732 15.952271 15.952151 15.952677 15.954023 15.955974 15.953921 15.954885 15.954441 15.954090 15.950678 15.956030 15.951501 15.954561 2.651514 2.620768 1.524107 1.511232 1.561014 1.624159 1.621401 1.655665 1.562313 1.591796 1.615145 1.548471 1.562002 1.404001 1.416425 1.406243 1.450010 1.496157 1.391377 1.428534 1.325833 1.364739 1.022675 1.456653 1.079389 2.002564 1.845839 1.411219 1.103715 1.489406 1.336826 1.662560 1.540766 1.527369 1.530133 1.282465 1.381817 1.187203 1.338392 2.338133 2.352320 1.712648 1.689664 1.578932 1.508461 1.628237 1.876783 1.181981 1.246800 1.156935 1.877516 1.139798 1.150568 1.881509 1.243429 1.117857 1.174047 1.378089 1.377867 1.107361 1.241454 1.549508 1.869907 1.881253 1.028478 1.399159 1.364045 1.202334 1.417245 1.206999 1.320594 2.321776 1.748546 1.298896 1.746739 1.774552 1.322474 1.341110 1.573446 1.530742 1.781002 1.828856 1.375367 2.235992 1.374033 1.779627 1.944823 1.930070 1.837503 1.518303 1.593670 1.472147 2.010257 2.393284 2.333872 1.415865 2.404104 1.896746 1.517943 2.235660 1.485336 2.176455 2.451661 1.539468 2.331833 1.547793 1.897496 2.533774 2.264623 1.554715 2.558754 2.108569 2.854740 2.479320 3.077923 3.273804 2.628085 2.158705 2.672709 2.096172 2.669645 2.775896 2.610532 2.378460 2.352487 2.417275 2.575118 2.451778 2.870243 2.859149 2.786603 2.834356 2.932410 2.874340 2.810540 2.967813 2.914287 2.759314 2.924309 2.520221 2.862371 2.700292 2.765510 2.739801 2.760610 2.968105 2.806376 2.863770 3.076237 2.774323 2.741942 2.842202 2.936648 2.895274 5.116461 5.167120 57.415100 57.409500 57.415049 57.409395 57.406196 57.409146 57.402010 57.408366 57.392219 57.399894 57.388553 57.392089 57.402577 57.387005 57.383725 105.844680 105.842229 7.235294159576D+02 PT817.300S 2018-02-28T20:35:39.000+01:00 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.111056 -0.185917 0.306684 0.279618 0.174453 0.221394 -0.302961 -0.533267 -0.412834 0.342717 -0.401365 -0.425873 -0.385093 -0.224173 -0.231970 0.108530 -0.817689 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|19 H 1S|2S|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 1.13255 0.85911 0.98018 0.86395 1.34815 1.06182 0.94790 0.40339 0.20831 0.34456 1.13255 0.85914 0.97729 0.86695 1.24096 1.17196 0.94848 0.36087 0.30732 0.35618 1.17437 0.81370 0.75695 0.46337 0.91428 0.93488 0.74773 -0.12457 -0.18746 0.21146 1.17434 0.81373 0.75397 0.45309 0.91014 0.93063 0.76644 -0.11329 -0.18486 0.21786 1.17431 0.81368 0.74747 0.48647 0.92767 0.90536 0.78859 -0.05583 -0.21375 0.23452 1.17433 0.81373 0.75047 0.47197 0.92426 0.90747 0.78458 -0.04226 -0.24902 0.23386 1.17460 0.81362 0.78915 0.35356 0.92681 0.87050 0.67802 0.43904 0.09124 0.17856 1.17437 0.81381 0.74988 0.63886 0.93039 0.95782 0.72376 0.11153 0.21190 0.21532 1.17435 0.81400 0.74816 0.57003 0.91826 0.94438 0.76021 0.06933 0.16207 0.23901 1.17438 0.81391 0.75298 0.46770 0.90221 0.91535 0.78237 -0.11386 -0.27570 0.23656 1.17437 0.81402 0.75082 0.56094 0.91479 0.94545 0.75667 0.05533 0.18296 0.23628 1.17439 0.81398 0.75489 0.58109 0.92066 0.95890 0.72834 0.06435 0.20478 0.21304 1.17443 0.81396 0.75831 0.57095 0.93952 0.94303 0.70808 0.12366 0.12682 0.20862 1.17445 0.81411 0.75955 0.52744 0.92573 0.92995 0.73495 0.05893 0.05499 0.23767 1.17442 0.81414 0.75653 0.53068 0.94224 0.90817 0.74942 0.14511 -0.03491 0.24321 1.17466 0.81382 0.79279 0.35374 0.89964 0.89090 0.65791 0.07586 0.06219 0.17703 1.17419 0.81427 0.72600 0.72094 0.93805 0.88078 0.92120 0.25025 0.16105 0.20147 0.51275 0.19699 0.51464 0.23407 0.51499 0.23493 0.51204 0.20620 0.50818 0.20761 0.51479 0.25047 0.51453 0.24637 0.50429 0.25246 0.50430 0.25244 0.50567 0.23065 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.149924 -0.221700 0.295301 0.277947 0.191511 0.230614 -0.315116 -0.527630 -0.399801 0.344105 -0.391621 -0.414416 -0.367384 -0.217761 -0.229016 0.101454 -0.788182 0.290257 0.251283 0.250079 0.281767 0.284203 0.234731 0.239103 0.243257 0.243259 0.263680 0.00000 1.34456683e+00 6.27336427e-01 -1.40083555e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4175 1.5945 -0.0004 3.7712 -94.5261 -97.6349 -100.6088 15.6738 0.0021 -0.0007 3.0638 -0.0450 -3.0188 15.6738 0.0021 -0.0007 172.1290 56.4732 0.0111 8.9650 -57.1555 -0.0184 -8.1908 -4.7528 0.0065 0.0029 -5117.9008 -1183.1808 -113.4230 280.6837 0.0954 12.1045 -0.0521 0.0365 -0.0484 -985.3407 -912.4805 -216.7378 -0.0252 0.0105 -14.7921 0 -727.1154097 9.887E-9 1.435E-4 2.2778526,-0.0334214,-2.2444311,11.6530877,0.001572,-0.0005043 C01 [X(C15H10O2)] 1.3445668 0.6273364 -0.0001401 @ -0.000004573 0.000116621 0.000013471 0.000002489 -0.000026109 0.000017809 -0.000127450 0.000322199 -0.000001183 0.000118597 0.000323823 -0.000001675 0.000025109 -0.000534288 0.000014926 -0.000103842 -0.000474808 0.000016321 0.000019851 0.000203613 -0.000042942 -0.000001581 0.000160500 0.000003487 -0.000045022 -0.000070826 -0.000002652 -0.000426494 0.000087254 0.000016359 0.000009594 -0.000031951 -0.000001974 0.000118943 0.000168577 0.000002581 0.000166970 -0.000047218 0.000001642 -0.000060958 -0.000043989 -0.000000233 -0.000112477 -0.000039631 -0.000000834 0.000450337 -0.000121289 -0.000057667 0.000356404 0.000324078 0.000024411 0.000025009 -0.000030459 0.000000445 0.000027556 -0.000040186 0.000000681 -0.000033616 -0.000050898 0.000000735 -0.000079837 -0.000014054 -0.000000135 -0.000057406 0.000021333 0.000000038 0.000027015 -0.000048558 0.000000445 -0.000006684 0.000062889 -0.000000568 -0.000130261 -0.000088089 -0.000023397 -0.000128927 -0.000080004 0.000019737 -0.000028745 -0.000048530 0.000000175 212.15929999999992 AuxInfo=1/0/N:17,14,15,11,12,13,9,8,16,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8;s4;s6;s9s10;s11;s12s14;s2s10;s16;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000269036 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,15,11,12,13,9,8,16,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8;s4;s6;s9s10;s11;s12s14;s2s10;s16;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1764.inp" -scrdir="/scratch/" chk=000269036-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 000269036 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.000552 0.000148 0.002900 0.000898 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.229401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.8655013035 190 448 190 58 58 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 27 27 27 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 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,11,12,13,9,8,16,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8;s4;s6;s9s10;s11;s12s14;s2s10;s16;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.850085 0.000000 3.608562 5.069422 0.000000 3.609548 6.555737 1.486530 0.000000 2.483135 4.838925 1.427816 2.365181 0.000000 2.485248 7.156477 2.365218 1.427960 2.391681 0.000000 1.261527 6.276412 2.388971 2.388517 1.506953 1.505625 0.000000 3.155266 3.708664 2.471853 3.702941 1.399339 3.766730 2.624900 0.000000 4.880375 4.239554 1.408343 2.642003 2.453593 3.749675 3.722574 2.867732 0.000000 4.558994 2.409807 2.837682 4.300436 2.429122 4.764426 3.880220 1.425140 2.480357 0.000000 4.882771 7.545649 2.636429 1.405962 3.746072 2.455809 3.721683 5.036652 3.353712 5.449301 0.000000 3.165829 8.558723 3.704698 2.471744 3.770930 1.402638 2.629073 5.118291 5.042200 6.163945 2.870054 0.000000 5.242164 2.825489 2.426040 3.869827 2.793180 4.735731 4.282849 2.459290 1.414079 1.424552 4.741701 6.111010 0.000000 5.251300 8.892432 3.871623 2.428672 4.739381 2.799238 4.287357 6.112146 4.748950 6.708582 1.420998 2.460830 6.115224 0.000000 4.561343 9.338911 4.287167 2.823685 4.754796 2.421769 3.873442 6.150891 5.440697 7.012287 2.471744 1.419444 6.692855 1.416555 0.000000 5.658858 1.266577 4.342321 5.806258 3.831770 6.211739 5.189832 2.570511 3.833602 1.506083 6.942825 7.601089 2.514526 8.213822 8.501504 0.000000 5.628999 2.430111 5.286517 6.655217 4.406973 6.761496 5.498471 3.007885 5.086891 2.607318 7.921467 8.084160 3.898124 9.081929 9.157399 1.524309 0.000000 2.969243 4.087410 3.456328 4.522619 2.161153 4.284652 2.899252 1.094773 3.962187 2.207194 5.907184 5.525051 3.464835 6.859949 6.706255 2.831457 2.669086 0.000000 5.792565 4.878462 2.188371 2.973162 3.457135 4.297677 4.576835 3.962778 1.095143 3.467413 3.210123 5.443853 2.179822 4.625690 5.566354 4.694292 6.045856 5.057304 0.000000 5.793269 7.437007 2.966356 2.187365 4.292384 3.459239 4.575188 5.437119 3.207880 5.573012 1.095395 3.965351 4.616725 2.186394 3.460265 7.009372 8.146752 6.410453 2.712837 0.000000 2.998904 9.141836 4.534723 3.462260 4.303292 2.172316 2.918954 5.540269 5.921808 6.732194 3.964874 1.094909 6.870470 3.460667 2.198603 8.095807 8.392281 5.746394 6.423878 5.060212 0.000000 6.327536 2.442951 3.429741 4.808608 3.887910 5.778679 5.378007 3.434430 2.189627 2.157873 5.513030 7.134314 1.095413 6.922499 7.622939 2.659891 4.176801 4.351891 2.527037 5.204478 7.930607 0.000000 6.340659 9.716408 4.795323 3.421760 5.773025 3.894804 5.381701 7.124696 5.499231 7.622776 2.179192 3.448260 6.902242 1.095622 2.175211 9.119585 10.062358 7.912901 5.188437 2.508427 4.361962 7.617221 0.000000 5.315564 10.426533 5.380878 3.918681 5.793574 3.418771 4.795231 7.181309 6.530253 8.088249 3.457538 2.183383 7.787978 2.177257 1.095125 9.570940 10.180081 7.675227 6.618115 4.354989 2.537264 8.714794 2.496304 0.000000 5.252401 3.160048 5.314295 6.596016 4.308872 6.567089 5.244965 2.970714 5.291366 2.902348 7.901990 7.837217 4.238453 8.990006 8.966985 2.180409 1.106074 2.444448 6.291843 8.212074 8.069836 4.650410 9.996858 9.958253 0.000000 5.251417 3.160389 5.313401 6.595031 4.307937 6.566047 5.243992 2.969877 5.290637 2.901812 7.901002 7.836135 4.237923 8.988955 8.965893 2.180511 1.106061 2.443651 6.291141 8.211146 8.068760 4.650094 9.995809 9.957143 1.781582 0.000000 6.707319 2.533953 6.294006 7.696091 5.485874 7.851967 6.598538 4.089843 5.956481 3.517750 8.929258 9.181194 4.665828 10.124756 10.240252 2.152356 1.100098 3.759576 6.845009 9.090660 9.491255 4.726460 11.086207 11.269463 1.798363 1.798399 0.000000 C15H10O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,11,12,13,9,8,16,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s8;s4;s6;s9s10;s11;s12s14;s2s10;s16;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2272013 0.2626116 0.2166173 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= 7503 NPrTT= 39168 LenC2= 6735 LenP2D= 22754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.854918312111 -726.827951108750 0.026967203361 -724.562779058261 2.265172050489 -726.958893489492 -2.396114431231 -727.078223625273 -0.119330135781 -727.104872740147 -0.026649114875 -727.114245621065 -0.009372880918 -727.115094701297 -0.000849080232 -727.115234006583 -0.000139305286 -727.115274220723 -0.000040214140 -727.115318368997 -0.000044148274 -727.115365022805 -0.000046653807 -727.115376725959 -0.000011703154 -727.115381087143 -0.000004361184 -727.115411236532 -0.000030149389 -727.115411369170 -0.000000132638 -727.115411298981 0.000000070189 -727.115411428831 -0.000000129850 -727.115411433879 -0.000000005048 -727.115411434151 -0.000000000271 -727.115411434198 -0.000000000047 -727.115411434203 -0.000000000006 -727.115411434208 -0.000000000005 -727.115411434 23 7.235294248829e+02 -3.782670571568e+03 1.287160233948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.11D-15 1.19D-09 XBig12= 9.85D+02 2.13D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 1.74D+02 2.48D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 1.02D+00 1.24D-01. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 8.47D-04 2.71D-03. 66 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 1.48D-07 3.70D-05. 16 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 2.17D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 3.12D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.392 0.036 177.816 0.007 0.008 67.001 594.147 18.108 444.420 0.020 0.026 102.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1535.700S 2018-02-28T20:42:12.000+01:00 -18.77307 -18.75930 -10.00325 -9.99785 -9.94672 -9.94254 -9.93764 -9.93671 -9.93550 -9.93419 -9.93417 -9.93319 -9.93306 -9.93222 -9.93136 -9.93109 -9.90427 -0.96345 -0.95385 -0.83307 -0.79649 -0.75147 -0.71867 -0.70200 -0.69008 -0.66766 -0.62349 -0.60104 -0.55741 -0.54961 -0.53288 -0.49978 -0.47661 -0.45192 -0.44658 -0.42318 -0.41922 -0.41025 -0.40825 -0.40631 -0.40185 -0.39705 -0.38045 -0.36722 -0.36251 -0.34567 -0.34306 -0.34058 -0.33663 -0.32479 -0.32127 -0.31881 -0.27753 -0.25585 -0.25211 -0.22422 -0.21984 -0.20810 -0.13422 -0.10491 -0.06443 -0.05298 -0.01471 0.01334 0.07590 0.07948 0.09172 0.09370 0.10669 0.10991 0.11317 0.12126 0.12380 0.13133 0.14805 0.15091 0.16622 0.16688 0.17162 0.18157 0.19721 0.20584 0.20760 0.22853 0.23548 0.23642 0.24872 0.25021 0.25651 0.26270 0.27071 0.27093 0.28118 0.28152 0.29800 0.29831 0.31535 0.32189 0.32619 0.32796 0.34118 0.34240 0.34475 0.34821 0.35644 0.36141 0.37232 0.37545 0.37728 0.38200 0.39222 0.40111 0.40325 0.40344 0.42363 0.43215 0.44641 0.45584 0.46025 0.47177 0.48188 0.48460 0.51908 0.52034 0.52360 0.52920 0.54398 0.55632 0.58663 0.58784 0.59514 0.62060 0.62789 0.64037 0.66930 0.68252 0.73508 0.74769 0.75270 0.77858 0.78110 0.79634 0.80587 0.83314 0.84961 0.88091 0.89184 0.91902 0.92165 0.94888 0.96870 0.97636 0.99320 1.02141 1.04728 1.05509 1.05550 1.08137 1.10483 1.11846 1.14536 1.15660 1.17410 1.19250 1.21249 1.24148 1.25672 1.29911 1.38398 1.41728 1.44791 1.65486 1.69974 22.23223 22.42634 22.47444 22.51842 22.55800 22.58654 22.60105 22.61079 22.62345 22.66291 22.68823 22.71134 22.73382 22.76893 22.79291 41.53340 41.54168 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.149926 -0.221705 0.295283 0.277929 0.191519 0.230628 -0.315119 -0.527662 -0.399782 0.344132 -0.391600 -0.414419 -0.367392 -0.217760 -0.229016 0.101463 -0.788183 0.290252 0.251283 0.250079 0.281769 0.284199 0.234732 0.239101 0.243256 0.243259 0.263680 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 O O C C C C C C C C C C C C C C C -0.149926 -0.221705 0.295283 0.277929 0.191519 0.230628 -0.315119 -0.237410 -0.148500 0.344132 -0.141521 -0.132651 -0.083192 0.016972 0.010084 0.101463 -0.037988 0.00000 1.35236679e+00 -6.10311686e-01 1.39168038e-04 3.01391617e+02 3.59189309e-02 1.77815870e+02 7.11463101e-03 8.31668117e-03 6.70006098e+01 -0.0004 0.0002 0.0007 2.1844 7.6606 10.8753 50.6346 59.7680 124.5236 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 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 50.6101 59.7583 124.5231 131.3011 150.4289 164.3364 167.6693 217.1456 269.0253 303.7779 304.0702 402.0561 413.1414 438.1051 445.7794 488.5350 520.8176 539.7054 571.5733 582.7836 615.9153 640.7988 683.4333 695.3404 722.0277 757.6128 789.9698 804.2270 837.4589 873.1407 904.9991 936.7195 945.9431 949.2308 972.7041 995.4500 1000.8095 1002.1794 1026.3095 1029.5545 1063.5803 1082.6337 1109.4628 1150.9544 1170.7479 1188.4913 1226.3403 1264.8375 1289.0362 1294.8448 1364.6251 1371.1209 1389.7890 1442.7458 1446.2651 1450.8202 1455.1891 1461.0203 1485.4725 1571.8883 1593.5000 1601.3451 1607.9834 1621.5266 1638.7147 2985.9636 3069.7850 3128.2340 3131.9207 3139.1061 3144.0463 3154.1722 3155.1710 3160.4122 3169.2547 3.8881 7.6402 5.4078 4.3904 3.3284 1.4971 2.6954 4.5117 8.9095 5.1679 7.4790 3.2033 3.5791 3.1441 4.2505 7.1177 5.9383 3.2129 6.7433 4.8765 2.9155 6.7992 6.1263 3.6861 6.0793 1.4351 2.9713 6.7146 2.9599 1.4080 1.5421 5.8132 1.5702 2.1082 1.4893 5.8490 1.3685 1.3974 2.1184 1.8217 2.0520 2.3429 2.1172 1.7064 1.1886 2.0925 2.0449 2.5921 1.7080 1.8544 2.8674 1.7774 3.3089 3.1625 1.4166 1.7056 3.3301 1.0491 4.0291 7.5225 7.6651 7.0726 8.2132 7.6104 10.4091 1.0376 1.0967 1.0994 1.0864 1.0889 1.0901 1.0947 1.0920 1.0959 1.1003 0.0059 0.0161 0.0494 0.0446 0.0444 0.0238 0.0446 0.1253 0.3799 0.2810 0.4074 0.3051 0.3599 0.3556 0.4977 1.0009 0.9490 0.5514 1.2980 0.9758 0.6516 1.6450 1.6859 1.0501 1.8673 0.4853 1.0925 2.5587 1.2231 0.6324 0.7441 3.0053 0.8278 1.1192 0.8302 3.4149 0.8076 0.8269 1.3146 1.1377 1.3676 1.6180 1.5355 1.3319 0.9599 1.7414 1.8119 2.4433 1.6721 1.8319 3.1461 1.9688 3.7655 3.8785 1.7458 2.1153 4.1547 1.3195 5.2383 10.9510 11.4676 10.6856 12.5120 11.7898 16.4691 5.4505 6.0890 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