Gaussian 09 GINC-KIMIK2026 CBGUSER 000137127 EM64L-G09RevD.01 12-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 24.0214 0 1 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9886.inp" -scrdir="/scratch/" chk=000137127.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137127 1 2 3 4 5 6 7 8 12 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 4 5 6 7 8 1.512 1.0941 1.094 1.0941 1.094 1.0941 1.0941 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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 4 5 5 6 7 8 7 8 8 110.5701 110.5703 110.575 108.3499 108.3484 108.3474 110.5703 110.575 110.5701 108.3474 108.3499 108.3484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 7 8 6 7 8 6 7 8 60.0004 -59.9992 180.0 180.0 60.0004 -60.0004 -60.0004 180.0 59.9992 estimate D2E/DX2|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 38 100 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 8 8 8 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= 300 NPrTT= 1438 LenC2= 301 LenP2D= 1291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 32 RedAO= T EigKep= 8.84D-03 NBF= 32 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 32 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.05646 0.05646 0.05647 0.05647 0.16000 0.16000 0.16000 0.16000 0.16000 0.16774 0.32507 0.34344 0.34346 0.34348 0.34349 0.34349 0.35218 RFO step: Lambda=-5.59466533D-08. 1 2 0.00012425 0.00000001 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.91747 2.08926 2.08929 2.08924 2.08929 2.08924 2.08926 1.94099 1.94107 1.94092 1.87933 1.87930 1.87933 1.94107 1.94092 1.94099 1.87933 1.87933 1.87930 1.04713 -1.04728 3.14159 3.14159 1.04719 -1.04713 -1.04719 3.14159 1.04728 0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00021 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00008 -0.00009 -0.00009 -0.00009 0.00008 0.00008 0.00008 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 0.00006 0.00007 0.00006 -0.00007 -0.00007 -0.00007 0.00007 0.00006 0.00006 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.91762 2.08906 2.08909 2.08905 2.08909 2.08905 2.08906 1.94105 1.94114 1.94098 1.87926 1.87923 1.87926 1.94114 1.94098 1.94105 1.87926 1.87926 1.87923 1.04713 -1.04728 3.14159 3.14159 1.04718 -1.04713 -1.04718 3.14159 1.04728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000034 0.000230 0.000124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.886140e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 2 2 2 2 3 4 5 6 7 8 1.5439 1.1056 1.1056 1.1056 1.1056 1.1056 1.1056 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 4 5 5 6 7 8 7 8 8 111.2103 111.2154 111.2063 107.6779 107.6761 107.6775 111.2154 111.2063 111.2103 107.6775 107.6779 107.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 6 7 8 6 7 8 6 7 59.9961 -60.0046 180.0 180.0 59.9993 -59.9961 -59.9993 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-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 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 0.000000 1.512000 0.000000 1.094056 2.155349 0.000000 1.094044 2.155343 1.774128 0.000000 1.094091 2.155437 1.774151 1.774129 0.000000 2.155343 1.094044 2.500249 3.065734 2.500340 0.000000 2.155437 1.094091 2.500335 2.500340 3.065900 1.774129 0.000000 2.155349 1.094056 3.065750 2.500249 2.500335 1.774128 1.774151 0.000000 79.6577944 20.4163909 20.4163045 -0.38415 -0.31821 -0.29140 -0.29139 0.11034 0.11150 0.17218 0.17218 0.19195 0.19198 0.21515 0.26497 0.26627 0.26627 0.30122 0.30122 0.46573 0.82790 0.89107 0.96511 1.07569 1.07571 1.09422 1.09426 1.24856 22.52781 22.65271 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 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 -9.87301 -9.87290 -0.67988 -0.54453 -0.38416 -0.38415 -0.31821 -0.29140 -0.29139 0.11034 0.11150 0.17218 0.17218 0.19195 0.19198 0.21515 0.26497 0.26627 0.26627 0.30122 0.30122 0.46573 0.82790 0.89107 0.96511 1.07569 1.07571 1.09422 1.09426 1.24856 22.52781 22.65271 0.42456 0.42456 -0.09459 -0.08281 0.00000 0.00000 -0.01031 0.00000 0.00000 -0.06196 -0.05870 0.00000 0.00000 0.00000 0.00000 -0.01954 -0.02237 0.00000 0.00000 0.00000 0.00000 0.06364 0.06104 0.11159 0.09334 0.00002 0.00000 0.00001 0.00000 0.01224 -1.24561 -1.24551 0.30697 0.30680 -0.11887 -0.10493 0.00000 0.00000 -0.01355 0.00000 0.00001 -0.07861 -0.07778 0.00000 0.00000 0.00000 0.00000 -0.02495 -0.03173 0.00000 0.00000 0.00001 0.00000 0.08835 0.10963 0.17925 0.14613 0.00003 0.00000 0.00001 0.00001 0.03574 1.36525 1.37414 0.01337 0.01426 0.32376 0.29387 0.00000 -0.00001 0.04531 0.00000 -0.00002 0.12299 0.22048 -0.00001 -0.00001 -0.00001 0.00001 0.01122 0.16047 0.00000 -0.00003 -0.00003 0.00002 -0.37240 -1.23868 -1.66763 -1.15841 -0.00023 -0.00004 -0.00009 -0.00006 -0.84536 -0.35081 -0.38811 -0.01147 -0.01825 0.24570 0.27816 0.00000 -0.00001 0.00888 0.00000 -0.00001 2.41630 1.74351 -0.00010 0.00003 0.00009 0.00009 1.37048 -0.33718 -0.00004 0.00005 0.00002 -0.00001 -0.53511 2.60819 5.41563 2.32734 0.00075 0.00014 0.00018 0.00013 3.25767 0.45960 0.75317 -0.00002 0.00002 0.06675 -0.15267 0.00000 0.00001 0.48573 -0.00003 -0.00014 0.06256 -0.15950 0.00001 0.00003 0.00010 -0.00004 -0.41667 -0.52769 0.00000 0.00004 0.00004 -0.00001 -0.88544 -0.31144 0.35119 0.12490 0.00000 0.00001 0.00002 0.00001 -0.01019 0.00164 0.00308 0.00000 0.00000 0.00001 0.00001 0.06554 0.37223 0.00010 0.08975 0.36242 -0.00005 0.00000 0.09061 0.22180 0.43223 0.07371 0.00008 -0.00006 -0.12331 -0.52849 -0.63636 0.28546 -0.00001 0.00003 0.00005 0.00001 -0.32360 0.07732 -0.40934 0.08777 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.37223 -0.06554 0.00000 0.36243 -0.08975 0.00001 0.00001 0.22175 -0.09061 -0.07370 0.43225 -0.00006 0.00000 -0.52847 0.12332 -0.28547 -0.63636 0.00001 -0.00002 -0.00002 -0.00002 0.07732 0.32361 0.08777 0.40939 -0.00002 0.00000 0.00000 0.00149 -0.00298 -0.00965 -0.01900 0.00000 0.00001 0.11618 -0.00001 -0.00003 1.36773 -0.68254 0.00006 0.00007 0.00063 -0.00014 -1.20020 0.96033 0.00001 0.00020 -0.00007 0.00002 1.15087 -0.23823 0.29359 -0.41589 0.00012 0.00001 0.00000 -0.00003 1.46448 -0.06334 0.12145 0.00000 0.00000 0.00000 0.00000 0.01714 0.09735 0.00002 0.02903 0.11724 -0.00008 0.00004 0.85017 2.08077 0.82164 0.14013 0.00036 0.00024 0.22451 0.96199 1.08715 -0.48772 -0.00010 -0.00004 -0.00004 -0.00008 0.97440 -0.23284 0.86413 -0.18526 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.09735 -0.01714 0.00000 0.11723 -0.02903 0.00001 0.00005 2.08077 -0.85013 -0.14012 0.82173 -0.00017 -0.00003 0.96204 -0.22448 0.48755 1.08699 0.00002 -0.00002 0.00002 0.00004 -0.23282 -0.97448 -0.18526 -0.86411 0.00001 0.00000 0.00000 0.42456 -0.42456 -0.09459 0.08281 0.00000 0.00000 -0.01031 0.00000 0.00000 0.06196 -0.05870 0.00000 0.00000 0.00000 0.00000 0.01954 -0.02237 0.00000 0.00000 0.00000 0.00000 -0.06364 0.06104 -0.11159 0.09334 -0.00002 0.00000 0.00001 0.00000 -0.01224 -1.24561 1.24551 0.30697 -0.30680 -0.11887 0.10493 0.00000 0.00000 -0.01355 0.00000 0.00001 0.07861 -0.07778 0.00000 0.00000 0.00000 0.00000 0.02495 -0.03173 0.00000 0.00000 0.00001 0.00000 -0.08835 0.10963 -0.17925 0.14613 -0.00003 0.00000 0.00001 0.00001 -0.03574 1.36525 -1.37414 0.01337 -0.01426 0.32376 -0.29387 0.00000 0.00001 0.04531 0.00000 -0.00002 -0.12299 0.22048 -0.00001 -0.00001 0.00001 -0.00001 -0.01122 0.16047 0.00000 0.00003 -0.00003 0.00002 0.37240 -1.23868 1.66763 -1.15841 0.00023 0.00004 -0.00009 -0.00006 0.84536 -0.35081 0.38811 -0.01147 0.01825 0.24570 -0.27816 0.00000 0.00001 0.00888 0.00000 -0.00001 -2.41630 1.74351 -0.00010 0.00003 -0.00009 -0.00009 -1.37048 -0.33718 0.00004 -0.00005 0.00002 -0.00001 0.53511 2.60819 -5.41563 2.32734 -0.00075 -0.00014 0.00018 0.00013 -3.25767 0.45960 -0.75317 0.00002 0.00002 -0.06675 -0.15267 0.00000 0.00001 -0.48573 0.00003 0.00014 0.06256 0.15950 -0.00001 -0.00003 0.00010 -0.00004 -0.41667 0.52769 0.00000 0.00004 -0.00004 0.00001 -0.88544 0.31144 0.35119 -0.12490 0.00000 0.00001 -0.00002 -0.00001 -0.01019 -0.00164 0.00308 0.00000 0.00000 -0.00001 0.00001 0.06554 0.37223 -0.00010 -0.08975 -0.36242 -0.00005 0.00000 -0.09061 -0.22180 0.43223 0.07371 0.00008 0.00006 -0.12331 -0.52849 0.63636 -0.28546 -0.00001 -0.00003 0.00005 -0.00001 -0.32360 0.07732 0.40934 -0.08777 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.37223 -0.06554 0.00000 -0.36243 0.08975 0.00001 -0.00001 -0.22175 0.09061 -0.07370 0.43225 -0.00006 0.00000 -0.52847 0.12332 0.28547 0.63636 0.00001 0.00002 -0.00002 0.00002 0.07732 0.32361 -0.08777 -0.40939 -0.00002 0.00000 0.00000 -0.00149 -0.00298 0.00965 -0.01900 0.00000 0.00001 -0.11618 0.00001 0.00003 1.36773 0.68254 -0.00006 -0.00007 0.00063 -0.00014 -1.20020 -0.96033 0.00001 0.00020 0.00007 -0.00002 1.15087 0.23823 0.29359 0.41589 0.00012 0.00001 0.00000 0.00003 1.46448 0.06334 0.12145 0.00000 0.00000 0.00000 0.00000 0.01714 0.09735 -0.00002 -0.02903 -0.11724 -0.00008 -0.00004 -0.85017 -2.08077 0.82164 0.14013 0.00036 -0.00024 0.22451 0.96199 -1.08715 0.48772 -0.00010 0.00004 -0.00004 0.00008 0.97440 -0.23284 -0.86413 0.18526 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.09735 -0.01714 0.00000 -0.11723 0.02903 0.00001 -0.00005 -2.08077 0.85013 -0.14012 0.82173 -0.00017 0.00003 0.96204 -0.22448 -0.48755 -1.08699 0.00002 0.00002 0.00002 -0.00004 -0.23282 -0.97448 0.18526 0.86411 0.00001 0.00000 0.00000 -0.00056 -0.00016 0.08377 0.11662 0.15057 0.08702 -0.07767 0.19378 0.09497 -0.00632 -0.01760 -0.05593 -0.01795 -0.07241 -0.12377 -0.06826 0.05600 -0.08861 -0.04491 -0.03521 -0.01703 0.04024 -0.32629 0.18110 0.46747 0.38741 -0.77444 0.40607 -0.76640 -0.62823 0.02660 0.00842 0.00327 0.00231 0.00688 0.03484 0.08483 0.04903 -0.07474 0.16387 0.08031 -0.25118 -0.87131 -1.51505 -0.48617 -0.66724 -1.14085 -1.10575 -0.07157 -0.40845 -0.20691 0.03230 0.01569 0.59048 -0.63378 -1.18168 -0.97395 -0.78309 1.56525 -0.61656 1.16364 0.34561 -0.13869 -0.10197 -0.00056 -0.00016 0.08377 0.11662 -0.15065 0.08688 -0.07769 -0.17912 0.12036 -0.00631 -0.01759 0.04351 -0.03947 -0.07095 0.12460 -0.06829 0.05600 0.08320 -0.05428 0.00283 0.03901 0.04024 -0.32629 0.18108 0.46740 0.47700 0.72271 0.46078 0.73486 -0.62825 0.02660 0.00842 0.00327 0.00231 0.00688 0.03483 -0.08487 0.04895 -0.07475 -0.15147 0.10179 -0.25118 -0.87124 1.17861 -1.06904 -0.65382 1.14840 -1.10603 -0.07158 0.38353 -0.25008 -0.00267 -0.03580 0.59049 -0.63383 -1.18164 -0.97385 -0.96417 -1.46076 -0.69963 -1.11578 0.34564 -0.13870 -0.10197 -0.00056 -0.00016 0.08376 0.11661 0.00008 -0.17391 -0.07778 -0.01465 -0.21527 -0.00635 -0.01759 0.01242 0.05741 0.14343 -0.00085 -0.06820 0.05601 0.00541 0.09920 0.03234 -0.02195 0.04026 -0.32633 0.18122 0.46755 -0.86435 0.05172 -0.86669 0.03161 -0.62823 0.02659 0.00841 0.00327 0.00231 0.00688 0.03484 0.00005 -0.09799 -0.07483 -0.01239 -0.18205 -0.25136 -0.87125 0.33658 1.55521 1.32184 -0.00786 -1.10521 -0.07142 0.02497 0.45727 -0.02956 0.02007 0.59028 -0.63373 -1.18183 -0.97408 1.74683 -0.10456 1.31595 -0.04801 0.34569 -0.13869 -0.10194 -0.00056 0.00016 0.08377 -0.11662 0.15065 -0.08688 -0.07769 -0.17912 0.12036 0.00631 -0.01759 0.04351 -0.03947 0.07095 -0.12460 0.06829 0.05600 -0.08320 0.05428 0.00283 0.03901 -0.04024 -0.32629 -0.18108 0.46740 -0.47700 -0.72271 0.46078 0.73486 0.62825 0.02660 -0.00842 0.00327 -0.00231 0.00688 -0.03483 0.08487 -0.04895 -0.07475 -0.15147 0.10179 0.25118 -0.87124 1.17861 -1.06904 0.65382 -1.14840 1.10603 -0.07158 -0.38353 0.25008 -0.00267 -0.03580 -0.59049 -0.63383 1.18164 -0.97385 0.96417 1.46076 -0.69963 -1.11578 -0.34564 -0.13870 0.10197 -0.00056 0.00016 0.08376 -0.11661 -0.00008 0.17391 -0.07778 -0.01465 -0.21527 0.00635 -0.01759 0.01242 0.05741 -0.14343 0.00085 0.06820 0.05601 -0.00541 -0.09920 0.03234 -0.02195 -0.04026 -0.32633 -0.18122 0.46755 0.86435 -0.05172 -0.86669 0.03161 0.62823 0.02659 -0.00841 0.00327 -0.00231 0.00688 -0.03484 -0.00005 0.09799 -0.07483 -0.01239 -0.18205 0.25136 -0.87125 0.33658 1.55521 -1.32184 0.00786 1.10521 -0.07142 -0.02497 -0.45727 -0.02956 0.02007 -0.59028 -0.63373 1.18183 -0.97408 -1.74683 0.10456 1.31595 -0.04801 -0.34569 -0.13869 0.10194 -0.00056 0.00016 0.08377 -0.11662 -0.15057 -0.08702 -0.07767 0.19378 0.09497 0.00632 -0.01760 -0.05593 -0.01795 0.07241 0.12377 0.06826 0.05600 0.08861 0.04491 -0.03521 -0.01703 -0.04024 -0.32629 -0.18110 0.46747 -0.38741 0.77444 0.40607 -0.76640 0.62823 0.02660 -0.00842 0.00327 -0.00231 0.00688 -0.03484 -0.08483 -0.04903 -0.07474 0.16387 0.08031 0.25118 -0.87131 -1.51505 -0.48617 0.66724 1.14085 1.10575 -0.07157 0.40845 0.20691 0.03230 0.01569 -0.59048 -0.63378 1.18168 -0.97395 0.78309 -1.56525 -0.61656 1.16364 -0.34561 -0.13869 0.10197 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 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 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 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.17421 0.81445 0.72831 0.64908 0.87444 0.92509 0.92510 0.10672 0.22237 0.22235 1.17421 0.81445 0.72831 0.64908 0.87444 0.92509 0.92510 0.10672 0.22237 0.22235 0.51584 0.27011 0.51585 0.27011 0.51583 0.27014 0.51585 0.27011 0.51583 0.27014 0.51584 0.27011 0.0000 0.0000 0.0000 0.0000 -15.2376 -14.4628 -14.4627 0.0002 0.0000 0.0001 -0.5166 0.2582 0.2583 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -90.7462 -27.7502 -27.7492 0.0002 0.0001 1.4435 0.0000 0.8351 0.0000 -18.1763 -18.1766 -9.2499 0.0000 -0.8350 -1.4440 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 0.000000 1.543858 0.000000 1.105589 2.200203 0.000000 1.105602 2.200277 1.785231 0.000000 1.105580 2.200146 1.785192 1.785219 0.000000 2.200277 1.105602 2.560517 3.121483 2.560472 0.000000 2.200146 1.105580 2.560422 2.560472 3.121282 1.785219 0.000000 2.200203 1.105589 3.121368 2.560517 2.560422 1.785231 1.785192 0.000000 78.6722121 19.5748016 19.5746752 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= 32 32 32 32 32 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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= 300 NPrTT= 1438 LenC2= 301 LenP2D= 1291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 32 RedAO= T EigKep= 9.48D-03 NBF= 32 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 32 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= 32 32 32 32 32 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -79.5809630079243 -79.6163257331182 -0.035362725194 -79.6897863478752 -0.073460614757 -79.6899397888593 -0.000153440984 -79.6899407072076 -0.000000918348 -79.6899376087846 0.000003098423 -79.6899376100226 -0.000000001238 -79.6899376100264 -0.000000000004 -79.6899376100280 -0.000000000002 -79.6899376100285 0.000000000000 -79.6899376100 10 7.932975800124e+01 -2.690162013900e+02 6.756868035056e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1022024. IVT= 22022 IEndB= 22022 NGot= 939524096 MDV= 939362419 LenX= 939362419 LenY= 939360954 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77635685e-14 4.98718363e-14 -3.91896801e-14 1 2 3 4 5 6 7 8 6 6 1 1 1 1 1 1 -0.007394206 -0.000009469 0.000001397 0.007394206 0.000009469 -0.000001397 -0.004888405 0.003798390 0.004528354 -0.004907704 0.002013530 -0.005569277 -0.004853655 -0.005800098 0.001039026 0.004907704 -0.002013530 0.005569277 0.004853655 0.005800098 -0.001039026 0.004888405 -0.003798390 -0.004528354 0.007394206 0.004386913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -79.6912157475605 -79.6912209489255 -0.000005201365 -79.6912209973515 -0.000000048426 -79.6912210759150 -0.000000078563 -79.6912210815842 -0.000000005669 -79.6912210815847 -0.000000000001 -79.6912210816 6 7.918913981459e+01 -2.675753227874e+02 6.693894045396e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1022024. IVT= 22022 IEndB= 22022 NGot= 939524096 MDV= 939362419 LenX= 939362419 LenY= 939360954 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= 528 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 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 -9.879056 -9.878978 -0.671287 -0.545684 -0.377989 -0.377988 -0.317089 -0.292069 -0.292063 0.104386 0.110451 0.172351 0.172376 0.182950 0.182968 0.209335 0.266944 0.269472 0.269476 0.298924 0.298927 0.438578 0.819044 0.885093 0.963942 1.069583 1.069586 1.077867 1.077869 1.237954 22.525559 22.635787 15.959895 15.957773 1.330641 1.302418 0.894420 0.894419 1.195053 1.029966 1.029985 0.947683 0.966393 0.664450 0.664510 1.106641 1.106646 1.115198 1.111107 1.125313 1.125308 1.526502 1.526526 2.776357 2.105963 3.145550 3.153158 2.444550 2.444544 2.626310 2.626319 2.446572 57.408134 57.377652 7.918913981459D+01 PT55.100S 2017-07-12T04:31:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C H H H H H H -0.642121 -0.642121 0.214043 0.214046 0.214032 0.214046 0.214032 0.214043 0.00000 -0.37799 -0.31709 -0.29207 -0.29206 0.10439 0.11045 0.17235 0.17238 0.18295 0.18297 0.20933 0.26694 0.26947 0.26948 0.29892 0.29893 0.43858 0.81904 0.88509 0.96394 1.06958 1.06959 1.07787 1.07787 1.23795 22.52556 22.63579 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 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 -9.87906 -9.87898 -0.67129 -0.54568 -0.37799 -0.37799 -0.31709 -0.29207 -0.29206 0.10439 0.11045 0.17235 0.17238 0.18295 0.18297 0.20933 0.26694 0.26947 0.26948 0.29892 0.29893 0.43858 0.81904 0.88509 0.96394 1.06958 1.06959 1.07787 1.07787 1.23795 22.52556 22.63579 0.42459 0.42459 -0.09411 -0.08285 0.00000 0.00000 -0.01117 0.00001 0.00000 -0.06419 -0.05899 0.00000 0.00000 0.00000 0.00000 -0.01913 -0.02249 0.00000 0.00000 0.00000 0.00000 0.06167 0.05852 0.11011 0.09538 -0.00001 0.00000 0.00000 0.00000 0.01743 -1.24560 -1.24546 0.30698 0.30682 -0.11830 -0.10486 0.00000 0.00000 -0.01462 0.00001 -0.00001 -0.08150 -0.07812 -0.00001 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0.02228 0.24860 -0.86667 -0.29442 1.55770 -1.25585 0.23104 1.07859 -0.03942 0.11718 -0.39471 0.05194 -0.00900 -0.58407 -0.56860 1.19094 -0.98931 1.34541 1.05580 1.17606 -0.58770 -0.31090 -0.13610 0.10212 -0.00055 0.00014 0.08401 -0.11524 0.16701 0.04941 -0.07715 0.08372 -0.19729 0.00958 -0.01885 0.05667 -0.01983 0.04879 -0.13723 0.06512 0.05308 -0.09687 0.02320 -0.01234 0.03361 -0.04926 -0.34133 -0.19601 0.45488 0.80019 -0.32131 0.05188 -0.86072 0.61736 0.02634 -0.00680 0.00318 -0.00231 0.00764 -0.03375 0.10019 0.02965 -0.07336 0.07139 -0.16822 0.24838 -0.86686 1.49585 -0.52377 0.42777 -1.20313 1.07880 -0.03967 -0.40033 0.09585 -0.01812 0.04929 -0.58442 -0.56882 1.19086 -0.98921 -1.58731 0.63734 -0.07910 1.31230 -0.31070 -0.13611 0.10215 -0.00055 0.00014 0.08401 -0.11524 -0.04071 -0.16934 -0.07723 0.12902 0.17110 0.00960 -0.01884 -0.04552 -0.03915 0.09444 0.11089 0.06511 0.05308 0.06854 0.07229 -0.02295 -0.02747 -0.04926 -0.34136 -0.19606 0.45489 -0.12179 0.85362 0.71949 0.47522 0.61738 0.02634 -0.00680 0.00318 -0.00231 0.00764 -0.03375 -0.02442 -0.10159 -0.07342 0.11001 0.14588 0.24846 -0.86676 -1.20160 -1.03373 0.82790 0.97208 1.07878 -0.03956 0.28328 0.29872 -0.03376 -0.04033 -0.58427 -0.56874 1.19089 -0.98924 0.24153 -1.69323 -1.09702 -0.72459 -0.31081 -0.13611 0.10214 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 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 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 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.17426 0.81448 0.72651 0.66550 0.86179 0.91777 0.91776 0.11414 0.22305 0.22305 1.17426 0.81448 0.72651 0.66550 0.86179 0.91777 0.91776 0.11414 0.22305 0.22305 0.51125 0.27597 0.51125 0.27598 0.51126 0.27597 0.51125 0.27598 0.51126 0.27597 0.51125 0.27597 Mulliken charges: 1 1 2 3 4 5 6 7 8 C C H H H H H H -0.638317 -0.638317 0.212773 0.212769 0.212774 0.212769 0.212774 0.212773 0.00000 -1.33227720e-15 -4.59324536e-11 -2.48900398e-10 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -15.0444 -14.5726 -14.5724 -0.0001 0.0001 0.0000 -0.3146 0.1572 0.1574 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -94.1470 -28.2384 -28.2386 0.0010 -0.0005 1.5214 0.0001 0.8781 0.0000 -18.7068 -18.7061 -9.4128 -0.0001 -0.8794 -1.5196 0 -79.6912211 9.92E-10 4.463E-5 -0.2339273,0.1168879,0.1170394,-0.0000992,0.0000843,-0.00003 CI [X(C2H6)] 0. 0. 0. @ -0.000098581 -0.000004222 0.000001672 0.000098581 0.000004222 -0.000001672 0.000012022 -0.000042683 -0.000051585 0.000007584 -0.000034904 0.000064086 0.000018376 0.000061727 -0.000000429 -0.000007584 0.000034904 -0.000064086 -0.000018376 -0.000061727 0.000000429 -0.000012022 0.000042683 0.000051585 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000137127 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 CI[X(C2H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 24.0214 0 1 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10140.inp" -scrdir="/scratch/" chk=000137127-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 000137127 1 2 3 4 5 6 7 8 12 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 1 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| 0.000099 0.000045 0.000226 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.941657e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 41.7560248631 32 72 32 9 9 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 8 8 4 4.00e+00 60 F 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 0.000000 1.543858 0.000000 1.105589 2.200202 0.000000 1.105603 2.200277 1.785231 0.000000 1.105580 2.200146 1.785192 1.785219 0.000000 2.200277 1.105603 2.560517 3.121483 2.560472 0.000000 2.200146 1.105580 2.560421 2.560472 3.121281 1.785219 0.000000 2.200202 1.105589 3.121368 2.560517 2.560421 1.785231 1.785192 0.000000 C2H6 CI 2 CI 2 CI 2 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1,2/E:(1,2)/rA:8CCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;;;;;;;; 78.6722111 19.5748078 19.5746811 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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1438 LenC2= 301 LenP2D= 1291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 32 RedAO= T EigKep= 6.70D-03 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 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= 32 32 32 32 32 MxSgAt= 8 MxSgA2= 8. 1 = 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 6.35D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AG)|Virtual|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AG)|(AU)|(AU)|(AU)|(AG)|(AU) Closed 1 0 1 -79.5899629045082 -79.6220939397972 -0.032131035289 -79.6910626043409 -0.068968664544 -79.6912258977118 -0.000163293371 -79.6912269154127 -0.000001017701 -79.6912210805885 0.000005834824 -79.6912210815567 -0.000000000968 -79.6912210815517 0.000000000005 -79.6912210815693 -0.000000000018 -79.6912210815695 0.000000000000 -79.6912210816 10 7.918914014037e+01 -2.675753299397e+02 6.693894385472e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1023420. IVT= 22138 IEndB= 22138 NGot= 939524096 MDV= 939430655 LenX= 939430655 LenY= 939429190 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 939523980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1002016. 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.38D-15 6.67D-09 XBig12= 1.62D+01 2.68D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.38D-15 6.67D-09 XBig12= 3.78D-01 2.32D-01. 15 vectors produced by pass 2 Test12= 1.38D-15 6.67D-09 XBig12= 1.95D-03 1.46D-02. 14 vectors produced by pass 3 Test12= 1.38D-15 6.67D-09 XBig12= 1.62D-06 5.20D-04. 6 vectors produced by pass 4 Test12= 1.38D-15 6.67D-09 XBig12= 9.26D-11 2.80D-06. 1 vectors produced by pass 5 Test12= 1.38D-15 6.67D-09 XBig12= 4.27D-14 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 66 with 15 vectors. FullF1: Do perturbations 1 to 15. Isotropic polarizability for W= 0.000000 22.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 23.863 -0.001 22.101 0.001 0.000 22.101 30.823 -0.001 32.493 0.001 0.000 32.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19.900S 2017-07-12T04:32:19.000+02:00 -9.87906 -9.87898 -0.67129 -0.54568 -0.37799 -0.37799 -0.31709 -0.29207 -0.29206 0.10439 0.11045 0.17235 0.17238 0.18295 0.18297 0.20933 0.26694 0.26947 0.26948 0.29892 0.29893 0.43858 0.81904 0.88509 0.96394 1.06958 1.06959 1.07787 1.07787 1.23795 22.52556 22.63579 1-AG. Mulliken charges: 1 1 2 3 4 5 6 7 8 C C H H H H H H -0.638317 -0.638317 0.212773 0.212769 0.212774 0.212769 0.212774 0.212773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 C C 0.000000 0.000000 0.00000 1-AG. -8.60422844e-16 -4.16333634e-16 -8.04911693e-16 2.38633489e+01 -5.28681018e-04 2.21014713e+01 5.74147365e-04 -1.01076700e-04 2.21014506e+01 -19.6643 -11.8566 -0.0010 -0.0009 -0.0009 24.2672 294.2760 816.4884 817.1913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 AU|AU|AU|AG|AG|AG|AU|AG|AG|AG|AU|AU|AU|AG|AG|AG|AU|AU 294.2760 816.4884 817.1913 1008.6042 1193.5501 1193.8286 1391.9560 1395.1807 1484.9444 1485.4792 1485.7517 1486.6469 2978.0815 2981.3077 3058.4701 3058.7404 3087.2959 3087.5615 1.0078 1.0577 1.0578 3.5521 1.4629 1.4632 1.1999 1.2155 1.0224 1.0225 1.0642 1.0641 1.0329 1.0378 1.0992 1.0992 1.1006 1.1006 0.0514 0.4154 0.4162 2.1290 1.2279 1.2287 1.3698 1.3940 1.3283 1.3294 1.3841 1.3856 5.3972 5.4348 6.0582 6.0592 6.1806 6.1816 0.0000 13.8734 13.8941 0.0000 0.0000 0.0000 18.9835 0.0000 0.0000 0.0000 20.8653 20.8278 71.2094 0.0000 0.0000 0.0000 94.0840 94.1093 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.26 0.00 0.38 0.14 0.00 -0.07 -0.40 0.00 0.38 0.14 0.00 -0.07 -0.40 0.00 -0.31 0.26 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.42 0.18 0.02 0.04 0.21 0.06 -0.46 0.16 0.07 0.04 0.21 0.06 -0.46 0.16 0.07 0.42 0.18 0.02 0.00 -0.01 0.05 0.00 -0.01 0.05 -0.29 0.08 -0.19 0.51 0.04 -0.16 -0.22 0.03 -0.21 0.51 0.04 -0.16 -0.22 0.03 -0.21 -0.29 0.08 -0.19 0.34 0.00 0.00 -0.34 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.00 0.06 0.13 0.00 -0.06 -0.13 -0.49 0.01 -0.09 0.36 -0.15 -0.10 0.13 -0.06 -0.23 -0.36 0.15 0.10 -0.13 0.06 0.23 0.49 -0.01 0.09 0.00 0.13 -0.06 0.00 -0.13 0.06 -0.13 -0.19 0.14 -0.36 -0.18 -0.02 0.49 -0.05 0.07 0.36 0.18 0.02 -0.49 0.05 -0.07 0.13 0.19 -0.14 0.09 0.00 0.00 0.09 0.00 0.00 -0.37 -0.10 -0.12 -0.37 -0.05 0.15 -0.37 0.16 -0.03 -0.37 -0.05 0.15 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