Gaussian 09 GINC-KIMIK2035 CBGUSER 000007391 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6778.inp" -scrdir="/scratch/" chk=000007391.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 000007391 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 8 31 3 4 5 12 9 10 11 6 13 14 7 15 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 30 1.4234 0.9724 1.5275 1.5351 1.5349 1.0997 1.538 1.5381 1.5379 1.5258 1.0937 1.0944 1.5257 1.0943 1.0938 1.5265 1.0979 1.097 1.5273 1.0969 1.0979 1.0966 1.0967 1.0957 1.0945 1.0926 1.0926 1.0985 1.0958 1.0968 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 6 6 13 2 2 2 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 1 1 1 6 6 7 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 31 4 5 12 5 12 12 9 10 11 10 11 11 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 6 7 21 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.5277 110.6688 110.6726 109.0873 110.9344 107.6782 107.6865 109.7418 109.7495 109.7508 109.1994 109.1919 109.1896 111.6066 112.1518 111.4452 106.7846 107.1577 107.4054 111.6313 111.4418 112.1381 107.1544 106.7853 107.3999 111.6852 109.8633 110.1176 109.719 109.7083 105.5662 111.6715 110.0501 109.9161 109.7618 109.6779 105.5839 108.6224 109.6549 107.7462 111.3529 109.4599 109.9234 110.6873 111.3829 112.7241 107.2356 106.0766 108.4464 113.8166 113.8129 109.1061 108.8876 105.2632 105.2615 111.3796 110.6845 112.7252 107.2336 108.4467 106.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 31 31 31 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 21 9 10 11 9 10 11 9 10 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 1 7 21 1 7 21 1 7 21 1 6 21 1 6 21 1 6 21 179.774 -58.3317 61.2871 178.2982 -61.6969 58.3017 -58.3004 61.7045 -178.2969 60.005 -179.99 -59.9915 177.7767 58.0019 -62.4562 54.5266 -65.2482 174.2937 -63.0755 177.1497 56.6915 -177.7717 62.451 -57.9882 -54.5238 -174.3011 65.2597 63.0733 -56.704 -177.1432 -170.5075 -51.2988 70.8681 69.153 -171.6384 -49.4714 -50.1709 69.0377 -168.7953 62.7792 -62.7819 -179.9991 -176.8859 57.553 -59.6642 -57.5606 176.8782 59.661 51.3116 170.5139 -70.854 -69.0194 50.1829 168.815 171.6507 -69.147 49.485 -54.9149 67.0724 -177.0661 67.9777 -170.0349 -54.1734 -177.1802 -55.1928 60.6686 54.8759 177.0386 -67.0868 177.15 -60.6873 55.1873 -68.0155 54.1472 170.0218 175.571 54.7181 -67.0296 53.5007 -67.3522 170.9001 -62.043 177.1041 55.3564 -174.9395 -54.6937 66.7845 62.7323 -177.0219 -55.5437 -52.8398 67.406 -171.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5477 LenP2D= 19102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00266 0.00294 0.00374 0.00419 0.00576 0.00608 0.00659 0.01883 0.02054 0.03689 0.03806 0.03996 0.04479 0.04642 0.04732 0.04809 0.04981 0.05052 0.05183 0.05334 0.05363 0.05405 0.05525 0.05531 0.05539 0.05581 0.05831 0.06189 0.06386 0.06651 0.07771 0.08062 0.08244 0.08311 0.08557 0.08969 0.09287 0.12262 0.13365 0.14253 0.14682 0.15664 0.15857 0.15983 0.16000 0.16003 0.16005 0.16017 0.16080 0.16273 0.16389 0.18011 0.18267 0.19160 0.22516 0.27963 0.28340 0.28663 0.28888 0.29043 0.29325 0.29509 0.30724 0.31318 0.33233 0.33784 0.33842 0.33936 0.33988 0.34015 0.34045 0.34067 0.34128 0.34144 0.34158 0.34294 0.34357 0.34366 0.34419 0.34457 0.34509 0.34551 0.36197 0.40982 0.45433 0.54329 RFO step: Lambda=-3.14820215D-07. 1 2 0.00040688 0.00000052 0.00000058 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79122 1.87336 2.98300 2.93815 2.93784 2.10692 2.93963 2.93572 2.93956 2.92624 2.09697 2.08806 2.92731 2.08849 2.09673 2.89782 2.09406 2.08971 2.91212 2.09798 2.09509 2.10748 2.09087 2.09201 2.08766 2.08902 2.08887 2.09099 2.09207 2.09094 2.08745 1.89680 1.98988 1.98555 1.84566 1.90230 1.86496 1.86664 1.91460 1.95922 1.91676 1.89827 1.87655 1.89646 1.95622 1.91148 1.92787 1.90628 1.89650 1.86302 1.94858 1.93308 1.90977 1.90225 1.90380 1.86424 1.94244 1.92274 1.93242 1.88465 1.90957 1.86998 1.93868 1.91892 1.92055 1.92318 1.88928 1.87184 1.86010 1.95456 1.91289 1.93340 1.90617 1.89618 1.92454 1.93773 1.95802 1.88157 1.87386 1.88523 1.95081 1.95186 1.92045 1.88633 1.87583 1.87533 1.93988 1.92332 1.95603 1.88172 1.88553 1.87451 -3.08089 -0.96404 1.14164 3.03608 -1.13454 0.97722 -1.05089 1.06168 -3.10974 0.99245 3.10502 -1.06641 -3.07483 1.08980 -0.95728 0.96897 -1.14958 3.08652 -1.04239 3.12224 1.07516 3.06507 0.94178 -1.10885 -0.97631 -3.09960 1.13295 1.03396 -1.08933 -3.13996 -3.04755 -0.96334 1.14795 1.08669 -3.11229 -1.00099 -0.96385 1.12036 -3.05153 1.02912 -1.08854 3.11186 -3.13213 1.03339 -1.04940 -1.09429 3.07123 0.98845 0.91720 3.00219 -1.19462 -1.16512 0.91987 3.00625 3.06635 -1.13185 0.95453 -0.98236 1.10756 -3.11032 1.13919 -3.05408 -0.98877 -3.11786 -1.02794 1.03737 0.99778 3.13114 -1.09406 3.13880 -1.01102 1.04696 -1.11496 1.01840 3.07638 3.10068 0.97040 -1.11743 0.98830 -1.14198 3.05337 -1.04135 3.11155 1.02372 -3.05399 -0.97996 1.11385 1.09831 -3.11085 -1.01704 -0.94362 1.13040 -3.05897 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00035 -0.00010 -0.00006 0.00006 -0.00010 -0.00008 -0.00007 -0.00005 0.00006 -0.00005 -0.00005 -0.00006 0.00007 0.00010 0.00000 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0.00059 0.00014 0.00058 0.00037 0.00005 0.00006 0.00007 -0.00011 -0.00010 -0.00009 0.00000 0.00001 0.00002 -0.00046 -0.00070 -0.00041 -0.00058 -0.00082 -0.00053 -0.00056 -0.00081 -0.00051 0.00003 0.00010 0.00026 -0.00005 0.00001 0.00018 -0.00005 0.00001 0.00017 0.00038 0.00061 0.00055 0.00065 0.00087 0.00082 0.00036 0.00059 0.00053 -0.00025 -0.00044 -0.00035 -0.00032 -0.00051 -0.00043 -0.00047 -0.00066 -0.00057 -0.00007 -0.00003 -0.00012 -0.00001 -0.00005 -0.00007 0.00005 0.00008 0.00004 0.00005 -0.00006 0.00003 0.00001 0.00005 -0.00008 -0.00010 -0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00004 -0.00005 0.00003 0.00000 -0.00004 0.00003 0.00019 0.00007 0.00000 0.00012 0.00003 -0.00012 -0.00012 -0.00018 0.00005 -0.00011 0.00004 0.00021 0.00001 0.00005 0.00006 -0.00001 -0.00004 -0.00008 0.00001 -0.00001 0.00004 -0.00002 0.00008 -0.00012 0.00003 0.00030 -0.00001 -0.00007 -0.00006 -0.00007 -0.00012 0.00011 -0.00002 0.00007 -0.00009 0.00000 -0.00008 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0.00036 -0.00004 0.00000 0.00023 -0.00012 -0.00010 0.00000 -0.00005 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 -0.00012 0.00005 0.00010 0.00006 -0.00002 -0.00008 0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00006 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00005 0.00001 -0.00002 -0.00002 -0.00006 0.00005 -0.00006 0.00000 0.00010 -0.00003 0.00007 0.00000 -0.00001 -0.00007 0.00004 0.00004 -0.00006 0.00011 -0.00004 0.00000 -0.00005 0.00000 0.00002 -0.00005 -0.00001 0.00005 0.00000 -0.00005 -0.00005 0.00004 -0.00005 0.00006 0.00006 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00005 -0.00290 -0.00295 -0.00298 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 -0.00006 -0.00010 -0.00009 -0.00007 0.00000 0.00002 -0.00003 0.00004 0.00006 -0.00018 -0.00011 -0.00009 0.00000 -0.00005 -0.00001 -0.00003 -0.00008 -0.00004 0.00014 0.00009 0.00013 -0.00045 -0.00046 -0.00048 -0.00036 -0.00037 -0.00039 -0.00042 -0.00043 -0.00045 -0.00013 0.00002 -0.00005 -0.00018 -0.00004 -0.00011 -0.00013 0.00002 -0.00005 0.00017 0.00015 0.00017 0.00017 0.00014 0.00017 0.00011 0.00009 0.00012 0.00004 -0.00009 0.00002 0.00000 -0.00012 -0.00002 -0.00003 -0.00016 -0.00005 0.00007 0.00009 0.00018 0.00010 0.00011 0.00020 0.00011 0.00012 0.00021 -0.00005 0.00002 0.00011 0.00008 0.00015 0.00024 0.00000 0.00007 0.00016 -0.00007 -0.00008 -0.00014 -0.00014 -0.00015 -0.00021 -0.00014 -0.00015 -0.00021 2.79118 1.87336 2.98323 2.93803 2.93774 2.10692 2.93958 2.93573 2.93953 2.92625 2.09697 2.08804 2.92728 2.08849 2.09672 2.89783 2.09403 2.08967 2.91214 2.09793 2.09505 2.10747 2.09085 2.09199 2.08765 2.08902 2.08887 2.09093 2.09206 2.09091 2.08744 1.89683 1.98986 1.98551 1.84553 1.90234 1.86505 1.86671 1.91458 1.95915 1.91678 1.89829 1.87657 1.89649 1.95623 1.91148 1.92789 1.90622 1.89655 1.86299 1.94856 1.93308 1.90975 1.90230 1.90381 1.86422 1.94243 1.92268 1.93246 1.88459 1.90957 1.87007 1.93864 1.91899 1.92056 1.92317 1.88921 1.87188 1.86015 1.95451 1.91300 1.93336 1.90616 1.89613 1.92454 1.93775 1.95797 1.88155 1.87391 1.88523 1.95076 1.95181 1.92049 1.88628 1.87589 1.87539 1.93989 1.92330 1.95600 1.88171 1.88553 1.87456 -3.08379 -0.96699 1.13866 3.03603 -1.13462 0.97715 -1.05092 1.06161 -3.10980 0.99238 3.10492 -1.06650 -3.07490 1.08979 -0.95727 0.96894 -1.14955 3.08658 -1.04257 3.12213 1.07507 3.06507 0.94173 -1.10886 -0.97634 -3.09968 1.13291 1.03410 -1.08924 -3.13983 -3.04800 -0.96380 1.14747 1.08633 -3.11266 -1.00138 -0.96427 1.11993 -3.05198 1.02899 -1.08853 3.11180 -3.13231 1.03335 -1.04950 -1.09441 3.07125 0.98840 0.91737 3.00234 -1.19444 -1.16495 0.92001 3.00642 3.06646 -1.13176 0.95465 -0.98232 1.10747 -3.11030 1.13919 -3.05420 -0.98878 -3.11788 -1.02809 1.03733 0.99786 3.13123 -1.09388 3.13890 -1.01091 1.04716 -1.11485 1.01852 3.07660 3.10063 0.97042 -1.11732 0.98838 -1.14183 3.05361 -1.04135 3.11162 1.02388 -3.05406 -0.98005 1.11370 1.09817 -3.11100 -1.01724 -0.94376 1.13025 -3.05918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004224 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.729409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 8 31 3 4 5 12 9 10 11 6 13 14 7 15 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 30 1.477 0.9913 1.5785 1.5548 1.5546 1.1149 1.5556 1.5535 1.5555 1.5485 1.1097 1.105 1.5491 1.1052 1.1095 1.5335 1.1081 1.1058 1.541 1.1102 1.1087 1.1152 1.1064 1.107 1.1047 1.1055 1.1054 1.1065 1.1071 1.1065 1.1046 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 6 6 13 2 2 2 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 1 1 1 6 6 7 3 3 3 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 31 4 5 12 5 12 12 9 10 11 10 11 11 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 6 7 21 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.6787 114.012 113.7637 105.7485 108.9935 106.8542 106.9507 109.6984 112.2552 109.8224 108.763 107.5183 108.6589 112.0829 109.5198 110.4591 109.2216 108.6615 106.7431 111.6455 110.7574 109.4219 108.9907 109.0794 106.8132 111.2937 110.1651 110.7194 107.9826 109.4105 107.1418 111.0781 109.9459 110.0397 110.1899 108.2475 107.2487 106.5762 111.9883 109.6003 110.7758 109.2153 108.6432 110.268 111.0237 112.1863 107.8059 107.364 108.0157 111.7731 111.8332 110.0335 108.0788 107.4772 107.4486 111.1468 110.1983 112.0723 107.8148 108.0328 107.4015 -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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 31 31 31 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 21 9 10 11 9 10 11 9 10 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 1 7 21 1 7 21 1 7 21 1 6 21 1 6 21 1 6 -176.522 -55.2356 65.411 173.9543 -65.0044 55.9907 -60.2113 60.83 -178.1749 56.863 177.9043 -61.1006 -176.1748 62.4408 -54.8483 55.5181 -65.8663 176.8446 -59.7245 178.8911 61.602 175.6156 53.9597 -63.5326 -55.9384 -177.5943 64.9134 59.2418 -62.414 -179.9064 -174.6119 -55.1956 65.7728 62.2626 -178.3211 -57.3526 -55.2246 64.1917 -174.8399 58.9642 -62.3689 178.2962 -179.4581 59.2088 -60.1261 -62.6981 175.9687 56.6339 52.5517 172.0126 -68.4465 -66.7563 52.7046 172.2455 175.6887 -64.8504 54.6906 -56.2851 63.4584 -178.208 65.2706 -174.9859 -56.6523 -178.6401 -58.8965 59.4371 57.1687 179.4012 -62.6851 179.8402 -57.9273 59.9863 -63.8825 58.35 176.2636 177.6558 55.5998 -64.0241 56.6252 -65.4308 174.9453 -59.6652 178.2789 58.6549 -174.9806 -56.1478 63.8188 62.9286 -178.2385 -58.2719 -54.0657 64.7672 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.241874 0.000000 5.711090 1.527542 0.000000 3.757635 1.535093 2.518977 0.000000 3.767699 1.534945 2.518912 2.529103 0.000000 2.396679 2.531746 3.880255 1.525844 2.950487 0.000000 2.412714 2.531836 3.880249 2.950805 1.525652 2.522003 0.000000 1.423436 2.961689 4.364803 2.525802 2.526086 1.526491 1.527275 0.000000 6.537173 2.507159 1.537969 3.875191 2.945442 5.038892 4.366617 5.268560 0.000000 6.070830 2.507349 1.538056 2.981655 2.981730 4.360172 4.360111 4.648452 2.507344 0.000000 6.531535 2.507244 1.537903 2.945605 3.875120 4.366857 5.039066 5.268513 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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 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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 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 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 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|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85949 0.94199 0.91039 1.02587 1.15316 1.28900 0.27498 0.36139 0.48119 1.17430 0.81404 0.72288 0.57461 0.87596 0.86058 0.89914 -0.02436 -0.01300 0.13476 1.17434 0.81399 0.72673 0.46889 0.87200 0.85874 0.85502 0.01792 -0.10045 -0.08761 1.17422 0.81415 0.72032 0.63552 0.87248 0.89927 0.91742 0.09353 0.16302 0.21145 1.17422 0.81414 0.72063 0.63552 0.87119 0.90070 0.91752 0.09012 0.16678 0.20768 1.17423 0.81415 0.72297 0.62123 0.87850 0.88938 0.91926 0.08551 0.14619 0.21759 1.17425 0.81412 0.72354 0.62047 0.88014 0.88752 0.91697 0.14100 0.12811 0.20878 1.17439 0.81412 0.74517 0.50860 0.73687 0.91274 0.92080 -0.00848 0.07585 0.16345 1.17423 0.81421 0.72528 0.70905 0.91189 0.89477 0.91399 0.22934 0.17605 0.23448 1.17422 0.81422 0.72409 0.70955 0.92117 0.92657 0.87640 0.24600 0.26008 0.14576 1.17423 0.81422 0.72521 0.70936 0.91180 0.89471 0.91419 0.22871 0.17564 0.23462 0.52114 0.26302 0.52141 0.26493 0.52207 0.25244 0.52194 0.25690 0.52141 0.26527 0.51573 0.26947 0.51809 0.26673 0.52074 0.29475 0.51561 0.26176 0.52608 0.28479 0.51538 0.27164 0.51575 0.26865 0.51751 0.25711 0.51806 0.25548 0.51823 0.25723 0.51474 0.27080 0.51569 0.26857 0.51533 0.27224 0.51737 0.25604 0.50078 0.16957 1.1757 1.2888 0.9109 1.9680 -76.8025 -69.1873 -70.0781 -6.2367 -4.1194 0.4346 -4.7799 2.8354 1.9445 -6.2367 -4.1194 0.4346 0.3504 -1.8660 -5.1404 -13.5437 27.0422 16.1890 -8.3429 -0.5527 0.9507 -1.7848 -2078.0338 -556.4053 -297.1677 -115.3698 -53.8021 4.1289 0.0614 -4.0470 -0.1884 -425.3958 -399.4412 -142.7367 7.2324 0.6564 1.6428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344130 0.000000 5.894291 1.578537 0.000000 3.808351 1.554802 2.628049 0.000000 3.864957 1.554639 2.624210 2.531342 0.000000 2.413616 2.574010 3.998937 1.548499 2.969272 0.000000 2.502181 2.567710 3.992207 2.964973 1.549068 2.530359 0.000000 1.477049 3.011232 4.508850 2.544406 2.547824 1.533463 1.541026 0.000000 6.706102 2.562615 1.555584 3.972690 3.090012 5.129273 4.474345 5.401061 0.000000 6.424453 2.600523 1.553518 3.193179 3.146492 4.627116 4.595972 4.952816 2.527430 0.000000 6.667135 2.564537 1.555548 3.055197 3.974246 4.460907 5.128563 5.384846 2.509249 2.525754 0.000000 4.426310 1.114936 2.165692 2.160024 2.161176 2.776033 2.765456 3.335113 2.713778 3.521496 2.752590 0.000000 4.160737 2.191286 2.893409 1.109668 2.812471 2.181887 3.384713 2.826855 4.334544 2.872561 3.444563 3.085669 0.000000 4.581234 2.199848 2.847076 1.104954 3.501355 2.171116 3.964988 3.489168 4.248332 3.524563 2.663951 2.507307 1.777283 0.000000 4.667821 2.203680 2.840289 3.504194 1.105184 3.976814 2.176067 3.497288 2.703409 3.444483 4.271104 2.518700 3.828010 4.364606 0.000000 4.199653 2.189780 2.895954 2.802645 1.109539 3.369797 2.180444 2.814364 3.517517 2.825686 4.315794 3.085570 2.627570 3.821396 1.778172 0.000000 2.597957 2.853727 4.299211 2.192909 3.379266 1.108127 2.791242 2.151436 5.245149 5.227372 4.595417 2.599045 3.101976 2.503955 4.211020 4.051714 0.000000 2.644581 3.535009 4.817983 2.198261 3.971232 1.105829 3.486916 2.168289 6.079362 5.273341 5.097714 3.792002 2.507881 2.514705 5.021086 4.190542 1.781332 0.000000 2.792714 3.528353 4.807615 3.974654 2.192147 3.495644 1.110203 2.188208 5.115748 5.226383 6.076863 3.779046 4.216518 5.018011 2.501073 2.507292 3.799778 4.331940 0.000000 2.692838 2.837912 4.281617 3.365446 2.192209 2.791482 1.108673 2.161910 4.577021 5.189634 5.250331 2.576217 4.056002 4.183701 2.515114 3.100927 2.593795 3.794558 1.786519 0.000000 2.128513 3.409758 4.710888 2.815185 2.807729 2.172771 2.171929 1.115229 5.703220 4.794908 5.674557 4.020133 2.641421 3.811743 3.801777 2.615805 3.075798 2.489573 2.499177 3.079216 0.000000 7.769858 3.530296 2.199210 4.804070 4.128916 6.082102 5.558895 6.434008 1.106443 2.786839 2.704738 3.706441 5.062404 4.932323 3.731619 4.410565 6.219517 6.971038 6.175456 5.682954 6.667835 0.000000 6.669425 2.774470 2.209300 4.212318 3.381808 5.171744 4.511574 5.508105 1.107042 3.504954 2.791901 2.458347 4.815179 4.401966 2.922846 4.085549 5.051015 6.170557 5.206457 4.341295 6.009812 1.788540 0.000000 6.613820 2.877774 2.222205 4.354639 2.807965 5.367155 4.205877 5.322530 1.104744 2.774830 3.496849 3.158287 4.601688 4.863221 2.133076 3.117918 5.564394 6.360943 4.627798 4.411595 5.541373 1.781647 1.789551 0.000000 6.211552 2.864016 2.215742 2.872667 3.507477 4.309045 4.758535 4.763911 3.509758 1.105464 2.809931 3.866681 2.258366 3.123632 4.084357 3.054651 5.051244 4.748106 5.434110 5.441274 4.470377 3.803846 4.383215 3.808393 0.000000 6.292695 2.891880 2.216436 3.619907 2.847350 4.852737 4.310385 4.828907 2.784082 1.105383 3.507819 3.867826 3.209174 4.214260 3.014673 2.267390 5.520725 5.553299 4.726249 5.029612 4.553260 3.151190 3.802324 2.573658 1.789506 0.000000 7.523770 3.557268 2.194427 4.178288 4.160853 5.663705 5.651405 6.054701 2.764776 1.106504 2.733782 4.344202 3.867182 4.327656 4.291397 3.856662 6.211567 6.277295 6.257250 6.189876 5.892731 2.564431 3.793189 3.101826 1.783569 1.783178 0.000000 6.596444 2.758250 2.210856 3.283944 4.225550 4.441473 5.168179 5.461507 2.815949 3.503637 1.107077 2.486294 3.963639 2.777432 4.465852 4.806350 4.303885 5.118842 6.175324 5.056689 5.952004 3.124841 2.645107 3.851991 3.809040 4.383996 3.779518 0.000000 7.738473 3.528869 2.198309 4.113537 4.802334 5.554003 6.076614 6.424381 2.683309 2.805870 1.106476 3.719481 4.370473 3.717201 4.939761 5.055771 5.697924 6.173356 6.963084 6.209184 6.654252 2.404878 3.058111 3.701801 3.222991 3.801232 2.556398 1.788697 0.000000 6.575388 2.901022 2.220662 2.799805 4.350456 4.227963 5.377832 5.319981 3.493711 2.749897 1.104632 3.246306 3.024352 2.157812 4.875284 4.549801 4.487304 4.644793 6.361720 5.599394 5.508626 3.704033 3.840246 4.382689 2.579661 3.801144 3.019293 1.789683 1.782012 0.000000 0.991339 4.888847 6.409640 4.546349 4.110235 3.283202 2.649067 2.025417 7.089069 6.857957 7.338053 5.010503 4.803931 5.415703 4.782214 4.361175 3.498130 3.569082 2.522992 2.906831 2.422325 8.167080 7.077360 6.847296 6.713610 6.573572 7.960266 7.308624 8.377422 7.319610 0.000000 2.1958244 0.5853045 0.5313026 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5461 LenP2D= 18960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.81D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.280017926666 -467.374512425100 -0.094494498434 -467.628259598198 -0.253747173097 -467.630438641960 -0.002179043762 -467.633039450589 -0.002600808629 -467.633121236677 -0.000081786088 -467.633128042569 -0.000006805892 -467.633080342492 0.000047700077 -467.633080849053 -0.000000506561 -467.633080848022 0.000000001031 -467.633080902339 -0.000000054318 -467.633080902871 -0.000000000531 -467.633080903004 -0.000000000133 -467.633080903018 -0.000000000014 -467.633080903 14 4.658498889990e+02 -2.475102971067e+03 8.478579736414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.62539348e-01 5.07047267e-01 3.58378359e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025687575 -0.016104964 -0.014498109 -0.005845675 -0.000298689 0.010210751 0.007564460 0.000276332 0.003167756 -0.012469674 -0.001419629 -0.004088331 -0.011362392 0.004334314 -0.004143269 -0.007458131 -0.002312551 -0.001883989 0.001152162 0.000397913 -0.000862088 0.015697157 -0.000563045 -0.004051115 0.007525550 0.000508196 0.000440652 0.017777562 -0.000052360 0.005313482 0.007431578 -0.000588648 0.000365511 0.000147905 -0.000049951 -0.008164849 0.005094686 0.001205130 0.007605578 0.005388347 -0.004251781 -0.001747973 0.006068391 0.004426015 -0.001626723 0.005045703 -0.001342532 0.007673212 -0.002523564 0.003472861 -0.006859183 -0.004061837 -0.004297992 0.003521525 -0.003953070 0.007379322 0.004739412 -0.002397094 -0.003769641 -0.006997724 0.007927591 0.000253080 0.012812277 0.006874823 -0.001371346 0.000575098 -0.002023786 0.000944073 -0.006994052 -0.003511666 0.004828152 0.002334422 -0.004899094 -0.005234165 0.001407541 -0.004874573 0.005309724 0.001472698 0.007398957 0.000003731 0.001053476 -0.002030773 -0.000962221 -0.006919333 0.006780302 0.001375063 0.000587266 -0.003513462 -0.004747580 0.002298382 -0.011262810 0.012653188 0.003257697 0.025687575 0.006604730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.645545695534 -467.645764554373 -0.000218858839 -467.645764250509 0.000000303864 -467.645740420008 0.000023830501 -467.645740719615 -0.000000299608 -467.645740815247 -0.000000095632 -467.645740909799 -0.000000094552 -467.645740910794 -0.000000000995 -467.645740910877 -0.000000000083 -467.645740910890 -0.000000000014 -467.645740911 10 4.650721473897e+02 -2.447813310679e+03 8.346933286110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.747708 -9.939047 -9.908602 -9.894180 -9.889418 -9.888311 -9.884942 -9.882073 -9.876602 -9.876471 -9.876091 -0.914097 -0.756983 -0.719237 -0.666140 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1.133457 1.145708 1.155324 1.172597 1.176292 1.214398 1.227996 1.254757 1.282108 1.307812 1.321687 1.331522 1.360424 1.479336 1.502033 1.758733 22.449444 22.540920 22.614719 22.625463 22.653762 22.656683 22.673772 22.691286 22.710948 22.717053 41.543287 29.118290 15.960721 15.961194 15.958975 15.956903 15.957254 15.957414 15.956729 15.956303 15.956457 15.956429 2.520759 1.310410 1.390968 1.389957 1.547588 1.321658 1.327881 1.435763 1.436583 1.218731 1.243876 1.482539 1.011791 1.017730 0.984541 1.020262 0.981168 1.129521 1.232579 1.105661 1.125292 1.165510 1.147001 1.296753 1.214975 1.129508 1.378106 1.218580 1.684602 1.223194 1.455002 1.513693 2.177222 1.430432 1.180052 1.127686 1.039262 0.987973 1.053457 1.104335 1.091275 0.863082 1.164224 1.195377 1.853512 1.217245 1.196150 1.209462 1.186465 1.082565 1.226273 1.033767 1.105538 1.276871 1.286325 1.271450 1.289546 1.346726 1.372703 1.505433 1.538048 1.306313 1.643857 1.335056 1.347294 1.301723 1.396728 1.563709 1.564067 1.422261 1.515857 1.624285 2.006772 1.709188 1.473615 1.249625 1.831914 1.826607 2.277938 2.411050 2.138023 2.884241 2.073778 2.358887 2.252692 2.356513 2.001360 2.345068 1.979912 2.079320 1.897166 1.584886 2.281094 2.357630 2.376775 2.083129 2.456430 3.015359 3.085107 2.837858 3.135320 3.105264 3.083016 3.060135 2.908537 2.949853 2.731997 2.671190 2.867524 2.787125 2.782628 2.629416 2.600034 2.607355 2.723852 2.722035 2.694879 2.715505 2.681076 2.646056 2.683151 2.912557 2.707306 2.683667 3.108344 3.021582 2.977212 4.892327 57.420209 57.408571 57.411163 57.402736 57.396688 57.400174 57.370005 57.393146 57.383492 57.389519 105.846975 4.650721473897D+02 PT1528.700S 2017-04-14T22:29:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.429743 -0.018915 0.400444 -0.501389 -0.498497 -0.469011 -0.494895 -0.043511 -0.783298 -0.798049 -0.782680 0.215836 0.213653 0.225487 0.221159 0.213327 0.214791 0.215179 0.184505 0.222638 0.189131 0.212986 0.215604 0.225382 0.226464 0.224531 0.214457 0.215745 0.212426 0.226590 0.329652 0.00000 -9.88831 -9.88494 -9.88207 -9.87660 -9.87647 -9.87609 -0.91410 -0.75698 -0.71924 -0.66614 -0.64562 -0.61027 -0.60886 -0.54785 -0.54090 -0.49729 -0.46834 -0.44578 -0.41869 -0.40007 -0.38638 -0.38291 -0.37775 -0.36923 -0.35085 -0.33282 -0.33001 -0.32640 -0.31470 -0.31036 -0.30657 -0.29479 -0.28788 -0.28332 -0.26723 -0.26305 -0.25392 -0.24487 -0.20767 0.04716 0.07824 0.09073 0.10108 0.10119 0.10858 0.11661 0.12331 0.12537 0.13088 0.13526 0.14660 0.15576 0.15993 0.16715 0.16888 0.17743 0.18379 0.18900 0.19320 0.19380 0.20302 0.20944 0.21038 0.22744 0.23086 0.23526 0.23886 0.24423 0.26358 0.28610 0.29744 0.30121 0.31273 0.32108 0.32502 0.32781 0.33778 0.34203 0.36140 0.36926 0.37696 0.39565 0.40454 0.41070 0.42272 0.43237 0.45395 0.46069 0.46541 0.48911 0.51265 0.52366 0.53806 0.53980 0.57019 0.59095 0.60860 0.67631 0.70153 0.73931 0.78660 0.80834 0.82208 0.86106 0.88143 0.92312 0.95456 0.96309 0.96701 0.97090 1.02163 1.02654 1.04612 1.06109 1.07386 1.09247 1.09602 1.11306 1.13346 1.14571 1.15532 1.17260 1.17629 1.21440 1.22800 1.25476 1.28211 1.30781 1.32169 1.33152 1.36042 1.47934 1.50203 1.75873 22.44944 22.54092 22.61472 22.62546 22.65376 22.65668 22.67377 22.69129 22.71095 22.71705 41.54329 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 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 -18.74771 -9.93905 -9.90860 -9.89418 -9.88942 -9.88831 -9.88494 -9.88207 -9.87660 -9.87647 -9.87609 -0.91410 -0.75698 -0.71924 -0.66614 -0.64562 -0.61027 -0.60886 -0.54785 -0.54090 -0.49729 -0.46834 -0.44578 -0.41869 -0.40007 -0.38638 -0.38291 -0.37775 -0.36923 -0.35085 -0.33282 -0.33001 -0.32640 -0.31470 -0.31036 -0.30657 -0.29479 -0.28788 -0.28332 -0.26723 -0.26305 -0.25392 -0.24487 -0.20767 0.04716 0.07824 0.09073 0.10108 0.10119 0.10858 0.11661 0.12331 0.12537 0.13088 0.13526 0.14660 0.15576 0.15993 0.16715 0.16888 0.17743 0.18379 0.18900 0.19320 0.19380 0.20302 0.20944 0.21038 0.22744 0.23086 0.23526 0.23886 0.24423 0.26358 0.28610 0.29744 0.30121 0.31273 0.32108 0.32502 0.32781 0.33778 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-1.13874 0.54343 -0.13470 0.65639 -0.21767 0.28553 0.15283 -0.01850 0.08988 0.05040 0.02489 -0.04574 0.12565 0.03597 -0.21097 -0.05617 0.15382 -0.14495 0.11841 -0.15059 0.23782 0.17064 -0.03382 0.08140 -0.09518 0.11148 0.05432 -0.47076 -0.28905 -0.03013 0.00315 0.02950 -0.02185 0.00301 0.00879 -0.00163 0.00608 0.00131 -0.05413 -0.01424 1 O 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 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 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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 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 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 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|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85943 0.94558 0.92617 1.00796 1.13733 1.28609 0.29070 0.37110 0.49577 1.17438 0.81406 0.72065 0.59822 0.85495 0.85118 0.89102 -0.02541 -0.01082 0.09725 1.17442 0.81401 0.72423 0.50513 0.85018 0.84929 0.84755 0.03634 -0.06829 -0.05630 1.17428 0.81418 0.71900 0.65218 0.86263 0.89199 0.90590 0.09596 0.16493 0.20788 1.17428 0.81418 0.71973 0.65204 0.85927 0.89528 0.90546 0.09556 0.16987 0.19866 1.17428 0.81417 0.72355 0.62848 0.86724 0.88693 0.91228 0.08415 0.14470 0.20405 1.17430 0.81417 0.72309 0.63187 0.86625 0.88233 0.91135 0.12797 0.12802 0.20078 1.17448 0.81412 0.74336 0.53022 0.71935 0.90414 0.90694 0.00221 0.07453 0.16208 1.17428 0.81424 0.72412 0.71208 0.90441 0.88825 0.90542 0.22176 0.17643 0.22236 1.17426 0.81425 0.72297 0.71501 0.91349 0.91842 0.87045 0.23355 0.24841 0.14582 1.17427 0.81424 0.72402 0.71376 0.90489 0.88703 0.90663 0.22288 0.17232 0.22760 0.51468 0.31004 0.51417 0.28591 0.51742 0.26495 0.51686 0.27251 0.51412 0.28369 0.51105 0.28036 0.51344 0.27086 0.51437 0.30266 0.51072 0.27707 0.51706 0.30362 0.51106 0.28060 0.51115 0.27871 0.51341 0.27205 0.51261 0.26918 0.51291 0.26887 0.51081 0.28060 0.51117 0.27796 0.51114 0.28126 0.51326 0.26811 0.49111 0.18163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.452486 0.034509 0.323431 -0.488947 -0.484322 -0.439847 -0.460132 -0.031439 -0.743344 -0.756623 -0.747645 0.175280 0.199916 0.217629 0.210631 0.202191 0.208590 0.215703 0.182963 0.212215 0.179323 0.208343 0.210141 0.214541 0.218213 0.218221 0.208591 0.210869 0.207603 0.218627 0.327257 0.00000 4.57231458e-01 5.37307313e-01 3.26194709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1622 1.3657 0.8291 1.9756 -76.0316 -69.7875 -70.8283 -6.6735 -3.7931 0.1303 -3.8158 2.4283 1.3875 -6.6735 -3.7931 0.1303 0.6603 -1.3615 -6.0759 -13.0702 29.9402 14.5743 -7.0557 -0.6714 0.6399 -0.3912 -2182.4184 -558.5557 -307.9958 -135.6297 -62.7929 1.5102 -2.1578 -20.2348 -2.7383 -450.2947 -431.0934 -146.8492 0.6971 -3.3685 0.4259 0 -467.6457409 8.425E-9 8.579E-6 -2.8369815,1.8053762,1.0316054,-4.9615614,-2.820098,0.0968998 C01 [X(C10H20O1)] 0.4572315 0.5373073 0.3261947 @ 0.000013749 0.000001378 -0.000025759 0.000007063 -0.000005080 -0.000003820 0.000003681 0.000004366 -0.000003080 -0.000002673 0.000002392 -0.000001112 -0.000010902 0.000007428 -0.000003734 -0.000007833 -0.000008015 0.000009297 0.000004400 0.000009298 -0.000009504 -0.000008513 -0.000005551 0.000014935 0.000000179 0.000000305 -0.000000424 0.000006239 0.000006697 -0.000010325 -0.000002300 -0.000003333 0.000006487 0.000000567 0.000008205 -0.000005660 0.000000117 -0.000004203 0.000007509 -0.000012946 0.000007264 -0.000003338 -0.000013492 -0.000007786 0.000008764 0.000003286 0.000000879 0.000001917 -0.000000995 -0.000000805 0.000005068 -0.000000253 0.000003947 0.000008347 -0.000000831 -0.000003724 -0.000003706 -0.000002247 -0.000004180 0.000005982 0.000004832 0.000011341 0.000008530 -0.000002077 0.000003166 -0.000003557 -0.000007984 -0.000016932 -0.000006351 0.000019015 -0.000003016 -0.000023210 -0.000006456 0.000014636 0.000001347 0.000013979 -0.000000608 -0.000006934 -0.000002949 -0.000006833 -0.000001867 -0.000006429 -0.000013341 0.000003507 -0.000000920 0.000003541 -0.000007551 0.000018158 0.000006915 0.000011722 -0.000005466 -0.000008351 0.000026524 136.1064 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000007391 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6315.inp" -scrdir="/scratch/" chk=000007391-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007391 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000089 0.000029 0.093362 0.031106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016607e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.4021155796 150 344 150 44 44 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344130 0.000000 5.894291 1.578537 0.000000 3.808351 1.554802 2.628049 0.000000 3.864956 1.554639 2.624210 2.531342 0.000000 2.413615 2.574010 3.998937 1.548500 2.969272 0.000000 2.502181 2.567709 3.992206 2.964973 1.549068 2.530358 0.000000 1.477048 3.011232 4.508850 2.544406 2.547824 1.533462 1.541026 0.000000 6.706101 2.562615 1.555584 3.972690 3.090011 5.129273 4.474344 5.401061 0.000000 6.424453 2.600523 1.553518 3.193179 3.146492 4.627116 4.595972 4.952816 2.527429 0.000000 6.667135 2.564537 1.555547 3.055197 3.974246 4.460907 5.128562 5.384845 2.509249 2.525753 0.000000 4.426309 1.114937 2.165693 2.160025 2.161177 2.776033 2.765455 3.335113 2.713778 3.521496 2.752590 0.000000 4.160736 2.191286 2.893409 1.109667 2.812471 2.181887 3.384712 2.826855 4.334544 2.872562 3.444562 3.085670 0.000000 4.581234 2.199848 2.847076 1.104954 3.501355 2.171117 3.964987 3.489167 4.248331 3.524563 2.663951 2.507307 1.777283 0.000000 4.667821 2.203681 2.840289 3.504194 1.105183 3.976814 2.176066 3.497288 2.703409 3.444483 4.271104 2.518701 3.828010 4.364606 0.000000 4.199653 2.189780 2.895955 2.802645 1.109539 3.369797 2.180444 2.814365 3.517516 2.825686 4.315794 3.085570 2.627570 3.821396 1.778172 0.000000 2.597956 2.853726 4.299210 2.192909 3.379266 1.108127 2.791241 2.151436 5.245148 5.227371 4.595416 2.599044 3.101976 2.503955 4.211020 4.051714 0.000000 2.644581 3.535009 4.817983 2.198261 3.971233 1.105829 3.486916 2.168288 6.079362 5.273342 5.097714 3.792002 2.507881 2.514706 5.021086 4.190542 1.781333 0.000000 2.792713 3.528353 4.807615 3.974654 2.192147 3.495643 1.110203 2.188208 5.115747 5.226383 6.076863 3.779045 4.216518 5.018011 2.501073 2.507292 3.799778 4.331940 0.000000 2.692837 2.837912 4.281618 3.365446 2.192209 2.791481 1.108673 2.161910 4.577021 5.189634 5.250331 2.576217 4.056002 4.183701 2.515114 3.100927 2.593795 3.794558 1.786518 0.000000 2.128513 3.409758 4.710889 2.815185 2.807729 2.172772 2.171930 1.115230 5.703220 4.794908 5.674557 4.020133 2.641421 3.811743 3.801777 2.615805 3.075798 2.489574 2.499177 3.079216 0.000000 7.769857 3.530296 2.199210 4.804070 4.128916 6.082102 5.558894 6.434008 1.106443 2.786838 2.704738 3.706441 5.062404 4.932322 3.731620 4.410565 6.219516 6.971038 6.175456 5.682954 6.667835 0.000000 6.669425 2.774470 2.209300 4.212318 3.381809 5.171744 4.511574 5.508105 1.107043 3.504954 2.791901 2.458347 4.815179 4.401965 2.922847 4.085549 5.051014 6.170557 5.206457 4.341295 6.009812 1.788540 0.000000 6.613820 2.877774 2.222206 4.354639 2.807965 5.367155 4.205876 5.322530 1.104744 2.774830 3.496849 3.158287 4.601688 4.863221 2.133076 3.117918 5.564394 6.360943 4.627798 4.411595 5.541373 1.781648 1.789552 0.000000 6.211552 2.864016 2.215742 2.872668 3.507477 4.309046 4.758535 4.763911 3.509757 1.105464 2.809931 3.866682 2.258367 3.123632 4.084356 3.054651 5.051244 4.748107 5.434110 5.441274 4.470377 3.803846 4.383215 3.808393 0.000000 6.292695 2.891881 2.216437 3.619907 2.847350 4.852737 4.310385 4.828907 2.784082 1.105384 3.507819 3.867827 3.209174 4.214260 3.014673 2.267390 5.520725 5.553299 4.726249 5.029613 4.553259 3.151191 3.802325 2.573659 1.789506 0.000000 7.523769 3.557267 2.194426 4.178287 4.160853 5.663704 5.651404 6.054701 2.764776 1.106503 2.733781 4.344202 3.867181 4.327655 4.291397 3.856662 6.211566 6.277294 6.257249 6.189875 5.892730 2.564431 3.793189 3.101827 1.783568 1.783178 0.000000 6.596443 2.758249 2.210855 3.283944 4.225550 4.441473 5.168178 5.461507 2.815950 3.503637 1.107078 2.486294 3.963638 2.777431 4.465853 4.806350 4.303884 5.118842 6.175324 5.056689 5.952004 3.124842 2.645108 3.851991 3.809041 4.383997 3.779518 0.000000 7.738473 3.528869 2.198309 4.113537 4.802334 5.554003 6.076613 6.424381 2.683309 2.805870 1.106476 3.719481 4.370473 3.717201 4.939761 5.055771 5.697924 6.173356 6.963084 6.209184 6.654252 2.404877 3.058111 3.701801 3.222991 3.801233 2.556398 1.788698 0.000000 6.575387 2.901022 2.220662 2.799804 4.350457 4.227963 5.377831 5.319981 3.493711 2.749897 1.104632 3.246307 3.024352 2.157812 4.875284 4.549801 4.487304 4.644793 6.361720 5.599394 5.508626 3.704033 3.840247 4.382689 2.579662 3.801144 3.019293 1.789683 1.782013 0.000000 0.991340 4.888847 6.409640 4.546349 4.110235 3.283202 2.649068 2.025417 7.089069 6.857958 7.338054 5.010504 4.803931 5.415703 4.782214 4.361175 3.498131 3.569083 2.522992 2.906831 2.422325 8.167080 7.077361 6.847296 6.713611 6.573573 7.960266 7.308625 8.377422 7.319610 0.000000 C10H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,4,5,6,7,2,8,3,1/E:(1,2,3)(4,5)(6,7)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s6s7;s3;s3;s3;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1958246 0.5853045 0.5313027 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= 5671 NPrTT= 27786 LenC2= 5461 LenP2D= 18960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.81D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.317412659927 -467.405094880092 -0.087682220165 -467.639964572223 -0.234869692131 -467.642041480556 -0.002076908333 -467.645660824279 -0.003619343722 -467.645752452653 -0.000091628374 -467.645758797955 -0.000006345302 -467.645750512930 0.000008285025 -467.645750913887 -0.000000400957 -467.645750920414 -0.000000006527 -467.645750976227 -0.000000055813 -467.645750976994 -0.000000000767 -467.645750977199 -0.000000000205 -467.645750977200 -0.000000000002 -467.645750977205 -0.000000000005 -467.645750977 15 4.650720980828e+02 -2.447813327041e+03 8.346933624015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863799. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 9.78D+01 2.53D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 4.91D+00 3.03D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 1.28D-02 1.42D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 3.52D-06 1.57D-04. 37 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 1.70D-10 1.05D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 6.92D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 412 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.389 -1.928 104.426 0.048 -0.581 94.201 177.638 -1.742 166.816 -2.031 -1.913 164.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283.500S 2017-04-14T22:35:05.000+02:00 -18.74771 -9.93905 -9.90860 -9.89418 -9.88942 -9.88831 -9.88494 -9.88207 -9.87660 -9.87647 -9.87609 -0.91410 -0.75698 -0.71924 -0.66614 -0.64562 -0.61027 -0.60886 -0.54785 -0.54090 -0.49729 -0.46834 -0.44578 -0.41869 -0.40008 -0.38638 -0.38291 -0.37775 -0.36923 -0.35085 -0.33282 -0.33001 -0.32640 -0.31470 -0.31036 -0.30657 -0.29479 -0.28788 -0.28332 -0.26723 -0.26305 -0.25392 -0.24487 -0.20767 0.04716 0.07824 0.09073 0.10108 0.10119 0.10858 0.11660 0.12331 0.12537 0.13088 0.13526 0.14660 0.15576 0.15993 0.16715 0.16888 0.17743 0.18379 0.18899 0.19320 0.19380 0.20302 0.20944 0.21038 0.22744 0.23086 0.23526 0.23886 0.24422 0.26358 0.28610 0.29744 0.30121 0.31273 0.32108 0.32502 0.32781 0.33778 0.34203 0.36139 0.36926 0.37697 0.39565 0.40454 0.41070 0.42273 0.43237 0.45395 0.46069 0.46541 0.48911 0.51265 0.52366 0.53805 0.53979 0.57017 0.59095 0.60860 0.67631 0.70153 0.73931 0.78660 0.80834 0.82208 0.86106 0.88143 0.92311 0.95456 0.96309 0.96701 0.97090 1.02163 1.02654 1.04612 1.06109 1.07386 1.09247 1.09602 1.11306 1.13346 1.14571 1.15532 1.17260 1.17629 1.21440 1.22800 1.25476 1.28211 1.30781 1.32169 1.33152 1.36042 1.47933 1.50203 1.75873 22.44944 22.54092 22.61472 22.62546 22.65376 22.65668 22.67377 22.69128 22.71095 22.71705 41.54329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.452492 0.034513 0.323356 -0.489013 -0.484227 -0.439788 -0.460197 -0.031411 -0.743352 -0.756601 -0.747649 0.175273 0.199934 0.217639 0.210622 0.202173 0.208574 0.215695 0.182970 0.212220 0.179312 0.208348 0.210143 0.214545 0.218227 0.218225 0.208592 0.210873 0.207606 0.218633 0.327257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.125235 0.209785 0.323356 -0.071439 -0.071432 -0.015519 -0.065007 0.147902 -0.110316 -0.111556 -0.110537 0.00000 -4.59749715e-01 -5.46434910e-01 3.06907321e-01 1.27389188e+02 -1.92831693e+00 1.04425757e+02 4.79854853e-02 -5.81103854e-01 9.42014447e+01 -17.6238 -0.0008 -0.0006 0.0003 10.1967 18.1395 32.3067 73.4353 171.5202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6129 73.4225 171.5159 197.0779 212.7388 222.7274 238.3298 246.1992 270.4165 294.3011 310.0790 314.8444 341.0698 374.1756 430.2766 431.2092 452.0080 469.9157 498.4996 560.5673 745.4368 787.7295 789.5368 857.6059 900.2581 917.6160 923.5292 924.5347 935.4896 952.8038 967.0253 1004.8425 1018.0678 1029.2059 1046.5101 1054.3796 1093.2549 1110.3040 1120.6971 1176.3379 1195.5594 1225.5349 1233.8846 1236.3071 1253.2642 1264.8407 1292.8219 1301.0473 1309.8560 1320.2996 1332.5254 1345.9181 1360.6747 1372.9382 1377.9179 1398.2154 1402.4198 1458.7783 1461.3377 1462.6891 1465.8926 1468.8904 1471.5722 1477.0456 1486.7331 1487.7407 1496.8578 2915.9409 2920.6451 2961.8286 2966.1057 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