Gaussian 09 GINC-KIMIK2064 CBGUSER 000144747 EM64L-G09RevD.01 20-Jul-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 96.0856 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30559.inp" -scrdir="/scratch/" chk=000144747.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 8 8 2 3 5 9 4 6 10 4 11 12 8 7 13 14 7 15 16 17 18 1.5533 1.551 1.5364 1.0976 1.5092 1.4755 1.0947 1.5103 1.095 1.095 1.3353 1.4983 1.0951 1.094 1.3372 1.0803 1.0809 1.0835 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 11 2 2 3 1 1 1 7 7 13 2 2 7 5 5 6 4 4 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 4 11 12 11 12 12 3 8 8 7 13 14 13 14 14 7 15 15 6 16 16 17 18 18 92.0597 104.9447 114.4563 117.5895 113.1031 112.7347 85.9642 106.2182 114.6851 115.8511 116.954 113.6078 86.0086 115.3143 113.8607 115.93 116.0904 108.4592 95.4411 132.4873 132.0698 104.0553 110.8773 111.8162 109.655 111.536 108.8419 110.4235 124.6465 124.9231 113.5313 122.8448 123.6238 120.3455 120.3252 119.3293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 6 6 10 10 1 1 4 4 10 10 1 1 11 11 12 12 2 2 3 3 1 1 13 13 14 14 2 2 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 7 7 7 7 4 6 10 4 6 10 4 6 10 4 11 12 4 11 12 4 11 12 7 13 14 7 13 14 7 13 14 3 8 3 8 3 8 7 15 7 15 7 15 2 8 2 8 2 8 17 18 17 18 6 16 6 16 6 16 5 16 5 16 -5.41 110.357 -123.2933 -124.7017 -8.9348 117.4149 111.1862 -133.0469 -6.6972 5.4058 -111.4595 122.2262 113.4623 -3.403 -129.7174 -112.3517 130.7831 4.4687 8.3177 -109.4953 128.8368 -92.1364 150.0505 28.3826 133.5177 15.7047 -105.9633 5.5775 -173.9651 -100.5001 79.9572 121.2873 -58.2554 6.1867 -174.7341 99.597 -81.3238 -120.8115 58.2677 -5.5855 173.9602 110.6892 -69.7651 -120.2521 59.2936 -0.289 179.7106 -179.6758 0.3239 -5.1096 174.9771 113.544 -66.3693 -125.8168 54.2698 -0.695 179.2175 -179.7711 0.1414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2321 LenP2D= 8846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.94D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00806 0.01144 0.01447 0.01954 0.02093 0.02905 0.02990 0.03176 0.03718 0.03973 0.05102 0.05129 0.05580 0.05822 0.06120 0.06189 0.07252 0.08017 0.08383 0.09058 0.09734 0.14798 0.15998 0.16012 0.16058 0.17072 0.19574 0.22760 0.23949 0.25804 0.28848 0.29616 0.30223 0.31630 0.33883 0.34031 0.34239 0.34253 0.34287 0.34448 0.34938 0.35575 0.35599 0.35926 0.36669 0.55034 0.61007 RFO step: Lambda=-1.82196010D-07. 1 2 3 0.00246917 0.00000366 0.00000000 0.00001137 0.00001117 0.00001117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.00329 2.98349 2.93291 2.08190 2.91614 2.87789 2.08934 2.90631 2.09069 2.08602 2.55113 2.88383 2.09601 2.09532 2.57106 2.06943 2.07129 2.07242 2.07236 1.54862 1.87482 2.00500 2.03910 1.96762 1.98522 1.54562 1.79195 2.07876 2.01506 2.01682 1.97012 1.55550 1.96354 2.03235 1.98250 2.02115 1.89375 1.60462 2.33072 2.34218 1.80158 1.96271 1.94804 1.93582 1.95894 1.85918 1.96096 2.13538 2.18682 1.96936 2.13803 2.17576 2.12100 2.12243 2.03976 -0.16672 1.85411 -2.23802 -2.22254 -0.20170 1.98936 1.83294 -2.42941 -0.23835 0.16726 -1.84456 2.23711 2.06838 0.05656 -2.14495 -1.86689 2.40448 0.20297 0.20684 -1.88050 2.31431 -1.49701 2.69883 0.61046 2.44600 0.35865 -1.72971 0.17125 -2.86455 -1.63268 1.61471 2.29743 -0.73837 0.12084 -3.01338 1.77016 -1.36407 -2.13925 1.00972 -0.17236 2.86226 1.82198 -1.42659 -2.25218 0.78244 -0.07224 3.07352 -3.06609 0.07967 -0.14007 3.00975 1.96571 -1.16765 -2.24010 0.90972 0.01038 -3.13965 -3.13885 -0.00569 0.00008 0.00002 -0.00007 -0.00001 0.00001 -0.00010 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00005 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00020 0.00024 -0.00013 0.00001 -0.00038 -0.00001 0.00007 -0.00016 0.00009 -0.00007 0.00003 -0.00005 -0.00001 -0.00013 -0.00008 0.00000 0.00003 -0.00003 -0.00004 -0.00018 0.00003 -0.00035 0.00010 -0.00019 0.00043 -0.00014 -0.00022 -0.00013 0.00081 -0.00024 -0.00006 -0.00023 -0.00074 0.00063 -0.00038 0.00045 0.00018 0.00015 -0.00001 -0.00030 -0.00001 -0.00031 0.00024 -0.00015 -0.00007 0.00027 0.00014 0.00024 -0.00038 -0.00005 0.00019 -0.00013 -0.00012 -0.00026 0.00038 -0.00148 -0.00071 -0.00105 -0.00153 -0.00076 -0.00110 -0.00186 -0.00108 -0.00143 0.00147 0.00215 0.00201 0.00143 0.00210 0.00196 0.00198 0.00265 0.00252 0.00065 0.00099 0.00069 0.00081 0.00114 0.00084 0.00051 0.00085 0.00055 0.00155 0.00385 0.00181 0.00411 0.00126 0.00356 0.00061 0.00035 0.00054 0.00028 0.00097 0.00070 -0.00156 -0.00383 -0.00257 -0.00483 -0.00225 -0.00452 -0.00246 -0.00174 0.00069 0.00141 -0.00029 -0.00036 -0.00073 -0.00080 -0.00054 -0.00060 -0.00022 -0.00015 0.00005 0.00012 0.00026 -0.00004 -0.00020 -0.00002 0.00018 -0.00037 0.00003 0.00016 -0.00003 0.00005 -0.00001 0.00011 0.00004 0.00013 0.00016 0.00006 -0.00005 0.00001 0.00004 0.00003 0.00002 -0.00004 0.00019 0.00003 -0.00018 -0.00010 0.00015 -0.00004 0.00063 -0.00050 -0.00005 0.00001 -0.00016 0.00011 -0.00014 0.00019 -0.00002 -0.00002 0.00010 -0.00017 -0.00014 0.00032 -0.00015 0.00039 -0.00008 -0.00032 -0.00019 0.00018 0.00000 0.00019 -0.00013 -0.00007 0.00015 -0.00003 -0.00012 -0.00024 0.00039 0.00043 -0.00046 0.00018 0.00021 -0.00020 0.00043 0.00046 0.00024 0.00042 0.00049 0.00031 0.00048 0.00056 0.00027 0.00044 0.00052 -0.00014 -0.00068 -0.00039 -0.00025 -0.00080 -0.00051 -0.00031 -0.00085 -0.00056 0.00024 0.00104 0.00006 0.00087 0.00000 0.00080 -0.00024 -0.00031 -0.00011 -0.00018 -0.00026 -0.00033 -0.00025 -0.00104 -0.00045 -0.00124 -0.00043 -0.00122 0.00001 -0.00145 0.00112 -0.00034 -0.00004 0.00052 0.00046 0.00101 0.00027 0.00082 0.00017 -0.00039 0.00025 -0.00032 0.00042 0.00019 -0.00033 -0.00002 -0.00019 -0.00038 0.00010 0.00002 0.00006 -0.00003 0.00002 0.00007 0.00002 0.00000 0.00009 0.00006 -0.00002 -0.00002 0.00000 -0.00017 0.00005 -0.00039 0.00030 -0.00016 0.00024 -0.00027 -0.00008 -0.00016 0.00145 -0.00075 -0.00011 -0.00026 -0.00089 0.00074 -0.00052 0.00065 0.00017 0.00009 0.00007 -0.00049 -0.00017 0.00002 0.00010 0.00026 -0.00015 -0.00005 -0.00006 0.00043 -0.00037 0.00013 0.00006 -0.00020 0.00003 -0.00028 0.00025 -0.00173 -0.00031 -0.00063 -0.00199 -0.00058 -0.00090 -0.00206 -0.00065 -0.00097 0.00172 0.00257 0.00250 0.00173 0.00257 0.00251 0.00226 0.00310 0.00304 0.00052 0.00030 0.00029 0.00058 0.00036 0.00035 0.00022 0.00001 -0.00001 0.00178 0.00488 0.00188 0.00497 0.00126 0.00435 0.00037 0.00004 0.00041 0.00008 0.00070 0.00037 -0.00181 -0.00488 -0.00301 -0.00608 -0.00267 -0.00574 -0.00245 -0.00319 0.00181 0.00107 -0.00032 0.00016 -0.00027 0.00021 -0.00025 0.00022 -0.00006 -0.00055 0.00028 -0.00020 3.00371 2.98368 2.93257 2.08189 2.91595 2.87750 2.08944 2.90633 2.09076 2.08599 2.55115 2.88390 2.09604 2.09532 2.57115 2.06949 2.07127 2.07240 2.07235 1.54845 1.87487 2.00461 2.03940 1.96746 1.98547 1.54535 1.79186 2.07860 2.01650 2.01607 1.97002 1.55524 1.96265 2.03309 1.98198 2.02180 1.89392 1.60471 2.33079 2.34169 1.80140 1.96273 1.94813 1.93607 1.95879 1.85913 1.96090 2.13581 2.18645 1.96949 2.13810 2.17556 2.12103 2.12214 2.04001 -0.16845 1.85380 -2.23865 -2.22453 -0.20228 1.98846 1.83088 -2.43006 -0.23932 0.16898 -1.84199 2.23962 2.07010 0.05913 -2.14244 -1.86463 2.40758 0.20601 0.20736 -1.88020 2.31460 -1.49643 2.69919 0.61081 2.44622 0.35866 -1.72972 0.17303 -2.85967 -1.63080 1.61968 2.29869 -0.73402 0.12121 -3.01334 1.77056 -1.36399 -2.13855 1.01009 -0.17417 2.85738 1.81896 -1.43267 -2.25485 0.77670 -0.07469 3.07033 -3.06428 0.08074 -0.14038 3.00991 1.96545 -1.16745 -2.24035 0.90994 0.01031 -3.14020 -3.13856 -0.00589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000023 0.009372 0.002469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.826019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 8 8 2 3 5 9 4 6 10 4 11 12 8 7 13 14 7 15 16 17 18 1.5893 1.5788 1.552 1.1017 1.5432 1.5229 1.1056 1.538 1.1063 1.1039 1.35 1.5261 1.1092 1.1088 1.3605 1.0951 1.0961 1.0967 1.0966 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 11 2 2 3 1 1 1 7 7 13 2 2 7 5 5 6 4 4 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 3 5 9 5 9 9 4 6 10 6 10 10 4 11 12 11 12 12 3 8 8 7 13 14 13 14 14 7 15 15 6 16 16 17 18 18 88.7296 107.4194 114.8778 116.8316 112.7361 113.7448 88.5574 102.6711 119.104 115.4542 115.5556 112.8798 89.1237 112.5026 116.4449 113.5888 115.8033 108.504 91.9377 133.5406 134.1971 103.2228 112.4552 111.6144 110.914 112.2389 106.5233 112.3547 122.3482 125.2956 112.8361 122.5002 124.6618 121.5241 121.606 116.8694 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 6 6 10 10 1 1 4 4 10 10 1 1 11 11 12 12 2 2 3 3 1 1 13 13 14 14 2 2 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 7 7 7 4 6 10 4 6 10 4 6 10 4 11 12 4 11 12 4 11 12 7 13 14 7 13 14 7 13 14 3 8 3 8 3 8 7 15 7 15 7 15 2 8 2 8 2 8 17 18 17 18 6 16 6 16 6 16 5 16 5 -9.5525 106.2326 -128.2289 -127.3419 -11.5568 113.9817 105.0197 -139.1952 -13.6567 9.5831 -105.6855 128.1772 118.5092 3.2406 -122.8967 -106.9649 137.7665 11.6292 11.8513 -107.7449 132.6004 -85.7723 154.6314 34.9768 140.1456 20.5494 -99.1053 9.8119 -164.1265 -93.5456 92.516 131.6331 -42.3053 6.9235 -172.6542 101.4225 -78.1553 -122.5699 57.8524 -9.8756 163.9953 104.3915 -81.7375 -129.0402 44.8308 -4.1392 176.0998 -175.6742 4.5648 -8.0253 172.446 112.6272 -66.9016 -128.3482 52.123 0.5945 -179.8887 -179.8426 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.553256 0.000000 1.550953 2.234105 0.000000 2.088171 1.509247 1.510334 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17433 0.81408 0.72837 0.56064 0.85501 0.87090 0.89067 0.02441 0.10981 0.12957 1.17424 0.81403 0.73222 0.59554 0.88690 0.86651 0.91878 0.10794 0.02740 0.24665 1.17424 0.81419 0.72929 0.64389 0.88008 0.89811 0.91363 0.18392 0.15582 0.23494 1.17451 0.81397 0.76585 0.32536 0.90512 0.85644 0.78730 -0.06939 -0.09627 0.01780 1.17425 0.81421 0.73129 0.61820 0.89521 0.88591 0.91296 0.13982 0.12100 0.20291 1.17442 0.81408 0.75953 0.47209 0.87201 0.93435 0.80479 0.08901 0.16255 0.15838 1.17447 0.81413 0.76107 0.47032 0.89911 0.88641 0.80888 0.15869 0.03297 0.21637 1.17435 0.81419 0.74499 0.60790 0.91893 0.91376 0.82264 0.18457 0.27981 0.31479 0.52216 0.22642 0.51824 0.21937 0.51395 0.24738 0.51522 0.25098 0.51736 0.26370 0.51651 0.26181 0.51974 0.23209 0.52161 0.24272 0.51795 0.25165 0.51781 0.25125 0.5499 0.5027 0.1992 0.7712 -48.4496 -45.7500 -48.4047 0.0929 -0.4149 -0.5406 -0.9149 1.7848 -0.8699 0.0929 -0.4149 -0.5406 4.8720 -8.0324 4.3281 -1.9082 -0.4135 -5.8519 2.6124 2.3817 1.1562 3.6936 -706.6128 -323.5081 -132.3617 -6.0047 6.7053 -8.3698 4.3072 -1.9439 -2.2937 -170.9903 -143.4037 -78.4610 3.3180 -6.2688 -2.1341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.589272 0.000000 1.578797 2.215204 0.000000 2.187152 1.543155 1.537954 0.000000 1.552027 2.532072 2.667096 3.377055 0.000000 2.430403 1.522912 3.094507 2.592427 2.406561 0.000000 2.412709 2.397181 3.273332 3.395399 1.526058 1.360549 0.000000 3.520348 2.659701 2.661318 1.350000 4.712677 3.570560 4.564174 0.000000 1.101695 2.283126 2.247400 2.869433 2.235960 3.339392 3.319903 4.082953 0.000000 2.336139 1.105632 3.112610 2.252949 3.317492 2.202496 3.178538 3.035088 2.601243 0.000000 2.248026 2.883823 1.106348 2.225106 2.727836 3.273019 3.191431 3.196823 3.083882 3.923219 0.000000 2.294208 3.095898 1.103872 2.249845 3.472727 4.158187 4.308885 3.052737 2.504581 3.799415 1.793803 0.000000 2.225777 3.210500 3.587793 4.271260 1.109163 3.106123 2.183468 5.610956 2.446391 3.725486 3.767525 4.248224 0.000000 2.214954 3.378370 2.795146 3.849989 1.108798 3.215873 2.199794 5.143499 2.861491 4.282146 2.490922 3.466887 1.777419 0.000000 3.484936 2.302864 3.963656 3.154782 3.460658 1.095096 2.184509 3.796365 4.365016 2.708462 4.076770 5.024658 4.106462 4.210554 0.000000 3.465159 3.450490 4.236424 4.385521 2.308186 2.179164 1.096081 5.476907 4.340405 4.176414 3.956158 5.269487 2.735189 2.677170 2.616683 0.000000 4.194220 2.992998 3.621980 2.138550 5.333660 3.769293 4.963710 1.096677 4.719157 3.059014 4.172839 4.076694 6.161273 5.904260 3.725714 5.828252 0.000000 4.198132 3.624222 3.002707 2.139366 5.395421 4.512174 5.373797 1.096645 4.713049 4.067162 3.385065 3.099171 6.341735 5.647428 4.761669 6.253957 1.868807 0.000000 4.1519175 1.8115686 1.4541962 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.153668669455 -310.214720830548 -0.061052161093 -310.327585121554 -0.112864291006 -310.326628865864 0.000956255690 -310.328849930464 -0.002221064600 -310.329062285006 -0.000212354542 -310.329068968328 -0.000006683323 -310.329354242848 -0.000285274520 -310.329354123148 0.000000119700 -310.329354398718 -0.000000275570 -310.329354425552 -0.000000026834 -310.329354429534 -0.000000003981 -310.329354429548 -0.000000000014 -310.329354429590 -0.000000000043 -310.329354429593 -0.000000000003 -310.329354430 15 3.092672401252e+02 -1.432446357246e+03 4.567302670139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13749463. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16351669e-01 1.97780343e-01 7.83677965e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025250296 0.012775016 0.005750648 -0.016997367 0.008314385 0.018015154 0.003438185 0.003033406 0.005153765 -0.023427903 -0.008175278 -0.007715459 0.004481233 0.006778496 0.002218487 0.001345479 -0.012025403 0.000291924 0.016006353 -0.001737907 -0.012197007 -0.005987276 -0.003276586 -0.000226311 0.000468331 0.002206916 0.001747676 -0.005588781 -0.005205203 0.005364722 0.002106163 -0.000334022 -0.005994996 -0.005374051 0.003674074 0.000552694 0.008719217 0.005416913 0.001982158 0.003441732 0.006935418 -0.005601612 -0.003196654 -0.009045530 -0.000217899 0.008711134 -0.002753750 -0.006212470 -0.005212565 -0.007675358 0.001782114 -0.008183524 0.001094413 -0.004693588 0.025250296 0.008259653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.339456887487 -310.339479771902 -0.000022884415 -310.339478580979 0.000001190923 -310.339480043378 -0.000001462399 -310.339480074764 -0.000000031386 -310.339480076451 -0.000000001687 -310.339480076503 -0.000000000052 -310.339480076525 -0.000000000022 -310.339480076531 -0.000000000006 -310.339480077 9 3.086446603372e+02 -1.418946274201e+03 4.503492485872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13748279. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 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 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 -9.905872 -9.901856 -9.901345 -9.897188 -9.896309 -9.895372 -9.892468 -9.880083 -0.790428 -0.707279 -0.650811 -0.627379 -0.580589 -0.510276 -0.485513 -0.448934 -0.442427 -0.413608 -0.388674 -0.368688 -0.356178 -0.334205 -0.317795 -0.294423 -0.284043 -0.280308 -0.263979 -0.211295 -0.205792 -0.024339 -0.005785 0.079494 0.094004 0.115266 0.119848 0.125280 0.133027 0.135641 0.140912 0.155947 0.166583 0.177265 0.198505 0.206004 0.218915 0.232770 0.246470 0.265125 0.266860 0.281744 0.282276 0.301721 0.314607 0.332130 0.347357 0.350120 0.379163 0.385584 0.394723 0.403961 0.415289 0.425563 0.432853 0.456222 0.471641 0.499081 0.512112 0.529379 0.541960 0.571759 0.588339 0.614237 0.645840 0.677035 0.734810 0.851714 0.890004 0.912746 0.972243 0.991283 1.026616 1.057049 1.073540 1.113871 1.144974 1.164399 1.199687 1.212885 1.235736 1.306957 1.362938 1.436413 22.357591 22.476741 22.547699 22.631543 22.636299 22.675062 22.705660 22.727196 15.956833 15.957174 15.958826 15.956613 15.957018 15.957773 15.956930 15.955676 1.352946 1.510577 1.508287 1.499704 1.446543 1.416388 1.294953 0.924925 1.290401 1.077976 1.086182 1.043690 1.024777 1.279015 1.227738 1.234895 1.347011 1.324048 1.405041 1.165225 1.205164 1.325254 1.370192 1.142252 1.251383 1.064421 1.134320 1.116773 1.137206 1.204330 1.210144 1.313652 1.188841 1.380426 0.773982 1.295389 1.105456 1.417330 1.199608 1.392463 1.172401 1.270811 1.165386 1.288325 1.296219 1.463895 1.537996 1.570417 1.693407 1.624432 1.375020 2.016989 1.566684 2.520973 1.929662 1.895965 2.482034 1.931648 2.176860 1.670856 1.696923 2.198251 1.679216 1.668739 2.389871 2.964308 2.851997 2.890947 2.990000 3.126287 2.963625 3.102561 3.031791 3.008529 2.803190 2.729244 2.711373 2.592191 2.519750 2.711476 2.687875 2.705139 2.747083 2.852289 57.409164 57.397237 57.411136 57.409843 57.403703 57.381471 57.379048 57.390795 3.086446603372D+02 PT397.100S 2017-07-20T00:22:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.157797 -0.370220 -0.628101 0.519323 -0.495758 -0.241200 -0.222416 -0.775920 0.251422 0.262388 0.238666 0.233807 0.218941 0.221684 0.248170 0.235674 0.230403 0.230934 0.00000 -9.89537 -9.89247 -9.88008 -0.79043 -0.70728 -0.65081 -0.62738 -0.58059 -0.51028 -0.48551 -0.44893 -0.44243 -0.41361 -0.38867 -0.36869 -0.35618 -0.33420 -0.31779 -0.29442 -0.28404 -0.28031 -0.26398 -0.21130 -0.20579 -0.02434 -0.00579 0.07949 0.09400 0.11527 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0.59541 -0.02723 -0.13353 -0.13023 -0.32109 0.40382 -0.58662 0.23354 -0.83802 0.46872 0.58174 0.22328 -0.52633 -0.28939 2.50814 1.19544 0.32405 0.40497 0.17574 0.10179 -1.26025 0.22824 0.10653 -0.41728 -0.03772 -0.01569 0.16317 0.55059 -0.21980 1.09545 3.38089 -0.62196 -1.16474 0.47344 -0.19983 -0.02522 -0.06099 -0.03818 0.10574 0.01133 -0.04843 0.03115 0.01716 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17440 0.81413 0.72792 0.57448 0.84416 0.86092 0.88192 0.02843 0.12265 0.13140 1.17437 0.81403 0.73082 0.63297 0.86388 0.85183 0.90154 0.10443 0.05523 0.23081 1.17432 0.81419 0.72868 0.66317 0.86798 0.88773 0.90139 0.19051 0.17474 0.20034 1.17456 0.81402 0.76501 0.34639 0.90608 0.83721 0.77562 -0.11022 -0.06407 0.04738 1.17431 0.81424 0.72931 0.63936 0.88452 0.87678 0.90335 0.13836 0.12775 0.19752 1.17450 0.81412 0.75923 0.49555 0.85851 0.91904 0.79270 0.08366 0.16103 0.16731 1.17452 0.81419 0.76030 0.49295 0.89133 0.87045 0.80335 0.15123 0.03761 0.21864 1.17437 0.81425 0.74148 0.63286 0.91920 0.89568 0.82323 0.17495 0.28009 0.31411 0.51890 0.23872 0.51400 0.23507 0.50903 0.25976 0.51231 0.25139 0.51163 0.27069 0.51062 0.27322 0.51392 0.24723 0.51421 0.25702 0.51210 0.26354 0.51187 0.26350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.160415 -0.359917 -0.603054 0.508040 -0.485486 -0.225651 -0.214557 -0.770215 0.242384 0.250937 0.231205 0.236306 0.217673 0.216156 0.238842 0.228765 0.224358 0.224629 0.00000 2.21251008e-01 1.98433356e-01 5.95001243e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5624 0.5044 0.1512 0.7704 -47.8805 -46.1459 -48.8186 0.4993 -0.7981 -0.6596 -0.2655 1.4691 -1.2036 0.4993 -0.7981 -0.6596 3.2834 -7.0524 4.4146 -1.7017 -0.2087 -5.8173 2.9582 1.6054 1.1896 4.6492 -751.8429 -318.5645 -135.7280 -9.4499 8.8842 -14.9543 4.8217 2.7863 -1.0895 -179.8568 -154.5636 -77.4496 1.0922 -5.7123 -3.9946 0 -310.3394801 6.189E-9 5.669E-5 -0.1973957,1.0922384,-0.8948426,0.3712044,-0.5933823,-0.4903905 C01 [X(C8H10)] 0.221251 0.1984334 0.0595001 @ 0.000082405 0.000073020 -0.000071414 0.000145124 -0.000134907 -0.000186683 -0.000062907 0.000070670 0.000047441 -0.000033150 -0.000073986 0.000024327 -0.000063454 -0.000032290 0.000119001 -0.000072919 0.000040939 0.000140058 -0.000019395 0.000022313 -0.000054861 0.000037617 0.000016430 0.000005081 -0.000005424 -0.000018093 0.000009054 -0.000056043 -0.000014000 0.000018564 0.000020385 -0.000016334 -0.000006296 -0.000016198 0.000017227 -0.000010669 0.000011149 0.000045234 -0.000010230 0.000005268 0.000017366 -0.000017951 0.000034694 -0.000025700 -0.000030947 0.000006813 0.000001039 0.000020675 -0.000006143 -0.000005997 -0.000008679 -0.000007824 0.000017071 0.000013527 96.0856 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000144747 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30541.inp" -scrdir="/scratch/" chk=000144747-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 000144747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000177 0.000060 0.014020 0.005562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 349.6129066224 100 232 100 29 29 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.589272 0.000000 1.578798 2.215203 0.000000 2.187152 1.543155 1.537954 0.000000 1.552026 2.532072 2.667096 3.377055 0.000000 2.430402 1.522912 3.094507 2.592427 2.406561 0.000000 2.412709 2.397181 3.273333 3.395400 1.526059 1.360549 0.000000 3.520349 2.659701 2.661318 1.350000 4.712677 3.570559 4.564174 0.000000 1.101695 2.283126 2.247400 2.869432 2.235960 3.339391 3.319903 4.082953 0.000000 2.336139 1.105631 3.112610 2.252948 3.317492 2.202495 3.178538 3.035087 2.601244 0.000000 2.248026 2.883823 1.106348 2.225106 2.727836 3.273019 3.191432 3.196823 3.083882 3.923218 0.000000 2.294208 3.095898 1.103872 2.249844 3.472727 4.158186 4.308885 3.052737 2.504581 3.799414 1.793803 0.000000 2.225777 3.210499 3.587793 4.271259 1.109163 3.106122 2.183468 5.610955 2.446390 3.725486 3.767525 4.248224 0.000000 2.214953 3.378370 2.795146 3.849989 1.108797 3.215873 2.199794 5.143499 2.861491 4.282145 2.490922 3.466887 1.777419 0.000000 3.484936 2.302864 3.963655 3.154782 3.460658 1.095096 2.184508 3.796365 4.365016 2.708462 4.076770 5.024657 4.106462 4.210553 0.000000 3.465158 3.450490 4.236424 4.385521 2.308186 2.179164 1.096081 5.476907 4.340405 4.176413 3.956158 5.269486 2.735189 2.677170 2.616682 0.000000 4.194220 2.992998 3.621979 2.138550 5.333659 3.769293 4.963710 1.096677 4.719157 3.059014 4.172838 4.076693 6.161273 5.904260 3.725714 5.828252 0.000000 4.198133 3.624222 3.002706 2.139366 5.395421 4.512173 5.373797 1.096645 4.713049 4.067162 3.385064 3.099171 6.341735 5.647428 4.761668 6.253956 1.868807 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,5,6,3,4,1,2/CRV:1.3,2.3,4.3,6.3/rA:18CCCC3CC3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5s6;s4;s1;s2;s3;s3;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 4.1519184 1.8115686 1.4541964 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.183148981700 -310.237588133114 -0.054439151414 -310.338495647184 -0.100907514070 -310.338493700016 0.000001947169 -310.339317446635 -0.000823746619 -310.339400484389 -0.000083037755 -310.339411174562 -0.000010690173 -310.339463382559 -0.000052207997 -310.339463075032 0.000000307526 -310.339463540141 -0.000000465109 -310.339463555717 -0.000000015576 -310.339463558798 -0.000000003081 -310.339463559297 -0.000000000499 -310.339463559332 -0.000000000035 -310.339463559336 -0.000000000004 -310.339463559 15 3.086447372359e+02 -1.418946340748e+03 4.503492333307e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13748447. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13746599. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 1.65D+02 8.10D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 2.90D+01 9.77D-01. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 1.47D-01 4.88D-02. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 2.40D-05 8.09D-04. 23 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 2.78D-09 5.30D-06. 3 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 2.67D-13 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 242 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.211 9.272 75.662 2.019 1.986 57.699 183.467 30.672 126.243 8.380 7.324 96.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT374.600S 2017-07-22T00:43:09.000+02:00 -9.90588 -9.90185 -9.90134 -9.89719 -9.89631 -9.89537 -9.89247 -9.88009 -0.79043 -0.70728 -0.65081 -0.62738 -0.58059 -0.51028 -0.48551 -0.44893 -0.44243 -0.41361 -0.38867 -0.36869 -0.35618 -0.33421 -0.31780 -0.29442 -0.28404 -0.28031 -0.26398 -0.21130 -0.20579 -0.02434 -0.00578 0.07949 0.09402 0.11527 0.11985 0.12528 0.13303 0.13564 0.14091 0.15594 0.16658 0.17726 0.19851 0.20601 0.21891 0.23277 0.24647 0.26511 0.26685 0.28174 0.28229 0.30172 0.31461 0.33214 0.34735 0.35012 0.37918 0.38559 0.39475 0.40397 0.41528 0.42556 0.43286 0.45623 0.47164 0.49908 0.51211 0.52939 0.54197 0.57176 0.58830 0.61425 0.64585 0.67704 0.73481 0.85172 0.89001 0.91274 0.97225 0.99128 1.02662 1.05705 1.07355 1.11387 1.14498 1.16439 1.19968 1.21288 1.23573 1.30695 1.36294 1.43641 22.35759 22.47674 22.54770 22.63155 22.63630 22.67506 22.70566 22.72719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.160393 -0.359848 -0.603023 0.507991 -0.485457 -0.225717 -0.214528 -0.770210 0.242375 0.250940 0.231175 0.236314 0.217663 0.216137 0.238829 0.228756 0.224356 0.224640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.081982 -0.108908 -0.135534 0.507991 -0.051657 0.013113 0.014228 -0.321214 0.00000 -2.32420650e-01 -1.82627491e-01 6.73455685e-02 1.05210615e+02 9.27227159e+00 7.56623075e+01 2.01852959e+00 1.98589974e+00 5.76993771e+01 -16.6518 -14.0081 -0.0004 0.0005 0.0006 10.9142 78.2711 180.7840 268.0074 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 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 78.1001 180.7613 268.0064 365.0271 390.3077 490.0624 578.0324 660.2596 701.1559 721.3781 782.4403 789.2117 848.4923 875.6069 899.4762 915.7557 930.3792 940.5217 951.4220 1008.7651 1023.6537 1048.0604 1083.9864 1103.5569 1147.8574 1166.0781 1202.1939 1212.6569 1224.6445 1237.3516 1270.2639 1287.9605 1330.1999 1417.5581 1436.3336 1459.4966 1618.9216 1702.9206 2965.7690 2997.5140 3009.8701 3010.3820 3056.7216 3076.0064 3084.3583 3132.5420 3168.1855 3185.4345 2.7539 2.6127 2.6076 2.9066 1.7909 2.0239 4.0372 1.2880 1.9709 1.7634 3.7106 2.3208 2.0766 1.7357 1.8841 1.4190 1.9017 1.6496 1.7905 2.0780 2.0453 1.6686 1.3190 1.1033 1.6101 1.2595 1.3895 2.7752 1.5287 1.4792 1.7504 1.4422 1.7100 1.1411 1.1034 1.0938 6.2333 7.0221 1.0599 1.0609 1.0942 1.0924 1.0960 1.0971 1.0624 1.0859 1.1063 1.1138 0.0099 0.0503 0.1104 0.2282 0.1607 0.2864 0.7948 0.3308 0.5709 0.5407 1.3384 0.8517 0.8808 0.7841 0.8981 0.7011 0.9699 0.8597 0.9550 1.2459 1.2627 1.0799 0.9132 0.7917 1.2499 1.0090 1.1832 2.4045 1.3508 1.3344 1.6641 1.4096 1.7827 1.3509 1.3412 1.3728 9.6254 11.9979 5.4928 5.6161 5.8405 5.8330 6.0337 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