Gaussian 09 GINC-KIMIK2019 CBGUSER 000144515 EM64L-G09RevD.01 19-Jul-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 152.11239999999998 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29456.inp" -scrdir="/scratch/" chk=000144515.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 000144515 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 2 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 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 R32 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 9 6 10 4 5 11 6 12 7 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4641 1.48 1.466 1.4816 1.4642 1.4641 1.4816 1.4644 1.4799 1.4659 1.5409 1.1001 1.5409 1.1002 1.0964 1.0956 1.0953 1.0964 1.0956 1.0952 1.0971 1.0944 1.0966 1.0948 1.0946 1.0971 1.0947 1.097 1.0948 1.0964 1.0972 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 1 1 1 2 2 2 3 3 3 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 12 12 12 12 12 12 5 9 9 6 10 10 5 11 11 6 12 12 3 7 13 7 13 13 4 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 112.2826 106.5673 112.6258 112.4811 107.6828 115.0407 112.4873 107.6832 115.0358 112.276 106.5727 112.6216 112.7401 111.64 109.8794 110.4508 107.0613 104.6546 112.7368 110.4588 107.0627 111.633 109.8806 104.655 110.8663 112.1407 111.2192 108.2197 106.3989 107.7557 110.8635 112.1352 111.224 108.2142 106.3971 107.7668 110.8732 111.2431 112.2222 105.6149 108.0031 108.6091 111.0115 113.0175 110.8724 108.2648 105.4761 107.8576 113.0143 110.8791 111.0125 107.8558 108.2615 105.4769 112.2303 110.8656 111.2448 108.0052 108.6094 105.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 10 10 10 1 1 1 6 6 6 5 5 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 12 12 12 3 3 3 6 6 6 1 1 1 3 3 3 13 13 13 2 2 2 4 4 4 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 10 6 10 3 7 13 3 7 13 21 22 23 21 22 23 4 8 14 4 8 14 24 25 26 24 25 26 6 12 6 12 1 7 13 1 7 13 27 28 29 27 28 29 2 8 14 2 8 14 30 31 32 30 31 32 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1.6259 -126.1606 -122.1309 110.0826 50.7477 175.7677 -68.582 171.0548 -63.9251 51.7251 -53.9763 -171.1902 66.8948 -177.52 65.2661 -56.649 -52.7135 -178.3732 68.2381 71.0772 -54.5825 -167.9712 -167.7883 70.3445 -50.8921 65.9186 -55.9486 -177.1852 1.6037 -122.1476 -126.1811 110.0676 -52.6874 -178.3527 68.2637 71.105 -54.5603 -167.9439 70.3712 -50.8655 -167.7676 -55.9268 -177.1635 65.9344 50.7734 175.796 -68.5568 171.08 -63.8975 51.7498 66.8994 -53.9744 -171.178 -56.6373 -177.5111 65.2852 -171.8132 -50.7258 70.0152 -45.5297 75.5577 -163.7012 69.3791 -169.5335 -48.7925 -45.5208 75.5538 -163.6914 -171.8008 -50.7262 70.0286 69.3934 -169.532 -48.7771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6165 LenP2D= 21262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.91D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00230 0.00266 0.00479 0.00742 0.00819 0.00841 0.00934 0.01945 0.02259 0.02483 0.02954 0.03590 0.04003 0.05064 0.05083 0.05461 0.05493 0.05565 0.05576 0.05921 0.06954 0.06959 0.07045 0.07116 0.07187 0.07300 0.07620 0.07684 0.07749 0.07887 0.11530 0.12172 0.13403 0.15573 0.15576 0.15701 0.15928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16039 0.16065 0.16160 0.16601 0.17895 0.18351 0.18883 0.19368 0.21100 0.25598 0.28184 0.28440 0.29848 0.30188 0.31138 0.33667 0.33810 0.33867 0.34000 0.34003 0.34011 0.34042 0.34072 0.34082 0.34109 0.34171 0.34184 0.34214 0.34229 0.34264 0.34281 0.34293 0.34310 0.34439 0.34711 0.35129 0.35378 0.35652 0.36229 0.36431 0.36784 0.39181 RFO step: Lambda=-1.78553988D-07. 1 2 3 0.00161754 0.00000241 0.00000000 0.00000219 0.00000065 0.00000065 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 R32 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 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 2.78325 2.89261 2.80883 2.76961 2.79435 2.78326 2.76961 2.79436 2.89261 2.80883 2.90313 2.11618 2.90313 2.11618 2.08705 2.08389 2.08539 2.08705 2.08389 2.08539 2.08064 2.08734 2.11174 2.08818 2.09836 2.08098 2.09836 2.08098 2.08818 2.11174 2.08064 2.08734 1.94582 1.90669 1.95093 1.97759 1.97568 2.06234 1.97759 1.97567 2.06234 1.94582 1.90670 1.95093 1.93797 1.91926 1.89892 1.95901 1.85736 1.88882 1.93797 1.95901 1.85736 1.91926 1.89891 1.88882 1.91682 1.93275 1.93329 1.90899 1.88691 1.88416 1.91682 1.93275 1.93329 1.90899 1.88691 1.88416 1.89523 1.91044 1.97639 1.89630 1.88956 1.89443 1.90965 2.00258 1.87231 1.88806 1.89197 1.89669 2.00257 1.87231 1.90965 1.89669 1.88807 1.89197 1.97639 1.89523 1.91044 1.88956 1.89443 1.89630 0.43236 -1.97713 -1.73258 2.14111 0.61499 2.79378 -1.42352 2.75475 -1.34964 0.71624 -0.91796 -2.98561 1.18135 -3.07990 1.13564 -0.98059 -1.08233 3.04464 0.98149 1.28820 -0.86802 -2.93117 -2.65773 1.50006 -0.60879 1.25414 -0.87126 -2.98011 0.43235 -1.73259 -1.97713 2.14111 -1.08232 3.04465 0.98150 1.28819 -0.86802 -2.93117 1.50007 -0.60877 -2.65771 -0.87124 -2.98008 1.25416 0.61500 2.79380 -1.42351 2.75476 -1.34962 0.71625 1.18137 -0.91794 -2.98560 -0.98057 -3.07988 1.13566 -3.07367 -0.96347 1.12645 -0.90702 1.20318 -2.99008 1.13742 -3.03556 -0.94564 -0.90701 1.20319 -2.99007 -3.07366 -0.96346 1.12646 1.13744 -3.03555 -0.94563 0.00003 -0.00005 0.00004 0.00001 0.00004 0.00003 0.00001 0.00003 -0.00005 0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00035 0.00007 0.00024 0.00023 0.00027 0.00024 0.00023 -0.00035 0.00007 0.00030 -0.00003 0.00030 -0.00003 -0.00001 -0.00003 -0.00006 0.00000 -0.00003 -0.00006 -0.00006 -0.00003 -0.00009 -0.00002 -0.00012 -0.00010 -0.00012 -0.00011 -0.00002 -0.00009 -0.00006 -0.00003 0.00018 -0.00021 -0.00015 -0.00037 -0.00020 -0.00040 -0.00037 -0.00020 -0.00040 0.00018 -0.00021 -0.00015 0.00024 0.00001 0.00016 -0.00034 0.00006 -0.00012 0.00024 -0.00035 0.00006 0.00001 0.00016 -0.00012 0.00003 -0.00037 0.00036 0.00008 -0.00015 0.00007 0.00003 -0.00037 0.00036 0.00008 -0.00015 0.00007 0.00023 0.00014 -0.00021 0.00000 -0.00006 -0.00010 -0.00024 -0.00001 -0.00009 0.00001 0.00011 0.00022 0.00000 -0.00009 -0.00024 0.00022 0.00001 0.00011 -0.00021 0.00023 0.00014 -0.00006 -0.00010 0.00000 -0.00026 0.00100 -0.00004 0.00122 0.00018 -0.00008 -0.00012 -0.00007 -0.00033 -0.00037 -0.00125 -0.00146 -0.00130 -0.00122 -0.00143 -0.00127 0.00013 0.00019 0.00049 -0.00111 -0.00105 -0.00075 0.00055 0.00072 0.00051 0.00186 0.00203 0.00182 -0.00026 -0.00004 0.00100 0.00122 0.00013 0.00019 0.00049 -0.00112 -0.00105 -0.00076 0.00071 0.00050 0.00054 0.00202 0.00181 0.00185 0.00018 -0.00009 -0.00013 -0.00007 -0.00034 -0.00038 -0.00130 -0.00126 -0.00147 -0.00128 -0.00123 -0.00144 0.00049 0.00036 0.00043 0.00055 0.00042 0.00050 0.00035 0.00022 0.00030 0.00055 0.00042 0.00049 0.00048 0.00035 0.00043 0.00035 0.00022 0.00029 0.00015 -0.00002 0.00004 -0.00003 0.00015 0.00015 -0.00003 0.00015 -0.00002 0.00004 -0.00011 -0.00003 -0.00011 -0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00025 -0.00017 -0.00009 -0.00008 -0.00027 -0.00009 -0.00008 -0.00027 0.00000 -0.00025 -0.00017 -0.00002 -0.00009 0.00015 -0.00022 -0.00008 0.00028 -0.00002 -0.00022 -0.00008 -0.00009 0.00015 0.00028 -0.00006 0.00006 -0.00020 0.00006 0.00010 0.00004 -0.00006 0.00006 -0.00020 0.00006 0.00010 0.00004 -0.00016 -0.00014 0.00003 0.00010 0.00012 0.00006 0.00009 -0.00016 -0.00008 0.00001 0.00006 0.00008 -0.00016 -0.00008 0.00009 0.00008 0.00001 0.00006 0.00003 -0.00016 -0.00014 0.00013 0.00006 0.00010 -0.00038 0.00025 0.00002 0.00064 0.00048 0.00012 0.00050 0.00003 -0.00033 0.00005 -0.00007 -0.00001 -0.00001 0.00023 0.00029 0.00029 -0.00006 0.00023 0.00007 -0.00062 -0.00033 -0.00050 0.00163 0.00165 0.00171 0.00220 0.00222 0.00228 -0.00038 0.00002 0.00025 0.00064 -0.00006 0.00023 0.00006 -0.00062 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0.00017 0.00030 -0.00017 -0.00016 -0.00014 0.00030 0.00003 0.00017 -0.00018 0.00007 0.00000 0.00007 -0.00003 0.00009 -0.00064 0.00125 -0.00002 0.00186 0.00066 0.00004 0.00038 -0.00004 -0.00067 -0.00033 -0.00132 -0.00147 -0.00130 -0.00099 -0.00114 -0.00098 0.00007 0.00042 0.00055 -0.00173 -0.00138 -0.00125 0.00218 0.00237 0.00222 0.00406 0.00425 0.00410 -0.00064 -0.00002 0.00125 0.00187 0.00007 0.00042 0.00055 -0.00174 -0.00139 -0.00126 0.00235 0.00220 0.00216 0.00423 0.00408 0.00404 0.00066 0.00003 0.00037 -0.00005 -0.00067 -0.00033 -0.00132 -0.00134 -0.00149 -0.00099 -0.00101 -0.00116 -0.00004 -0.00009 -0.00005 -0.00022 -0.00027 -0.00023 -0.00047 -0.00052 -0.00049 -0.00022 -0.00028 -0.00024 -0.00004 -0.00010 -0.00006 -0.00048 -0.00053 -0.00049 2.78368 2.89224 2.80893 2.76981 2.79473 2.78368 2.76981 2.79473 2.89224 2.80893 2.90332 2.11612 2.90333 2.11612 2.08702 2.08388 2.08534 2.08702 2.08388 2.08534 2.08057 2.08730 2.11166 2.08817 2.09823 2.08089 2.09823 2.08089 2.08817 2.11166 2.08057 2.08730 1.94600 1.90623 1.95061 1.97713 1.97539 2.06167 1.97713 1.97539 2.06167 1.94600 1.90623 1.95061 1.93819 1.91918 1.89923 1.95844 1.85734 1.88898 1.93819 1.95845 1.85734 1.91918 1.89923 1.88898 1.91678 1.93243 1.93344 1.90913 1.88686 1.88427 1.91678 1.93244 1.93344 1.90913 1.88686 1.88427 1.89530 1.91044 1.97620 1.89640 1.88963 1.89439 1.90951 2.00241 1.87215 1.88809 1.89214 1.89699 2.00241 1.87215 1.90951 1.89699 1.88809 1.89214 1.97620 1.89530 1.91044 1.88963 1.89440 1.89640 0.43172 -1.97588 -1.73261 2.14297 0.61565 2.79382 -1.42315 2.75471 -1.35030 0.71592 -0.91928 -2.98709 1.18004 -3.08089 1.13449 -0.98156 -1.08226 3.04507 0.98204 1.28646 -0.86940 -2.93242 -2.65555 1.50243 -0.60657 1.25819 -0.86701 -2.97601 0.43172 -1.73261 -1.97588 2.14298 -1.08225 3.04507 0.98205 1.28646 -0.86940 -2.93243 1.50243 -0.60657 -2.65555 -0.86701 -2.97601 1.25820 0.61565 2.79383 -1.42314 2.75471 -1.35030 0.71592 1.18004 -0.91928 -2.98709 -0.98156 -3.08089 1.13449 -3.07371 -0.96356 1.12640 -0.90724 1.20291 -2.99032 1.13695 -3.03609 -0.94613 -0.90723 1.20292 -2.99031 -3.07370 -0.96355 1.12640 1.13696 -3.03608 -0.94612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000016 0.009123 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.934776e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 9 6 10 4 5 11 6 12 7 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4728 1.5307 1.4864 1.4656 1.4787 1.4728 1.4656 1.4787 1.5307 1.4864 1.5363 1.1198 1.5363 1.1198 1.1044 1.1027 1.1035 1.1044 1.1027 1.1035 1.101 1.1046 1.1175 1.105 1.1104 1.1012 1.1104 1.1012 1.105 1.1175 1.101 1.1046 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 1 1 1 2 2 2 3 3 3 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 12 12 12 12 12 12 5 9 9 6 10 10 5 11 11 6 12 12 3 7 13 7 13 13 4 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.4875 109.2456 111.7802 113.3076 113.198 118.1636 113.3077 113.1978 118.1632 111.4874 109.2456 111.7802 111.0376 109.9655 108.7999 112.2428 106.419 108.2213 111.0376 112.243 106.4189 109.9655 108.7997 108.2214 109.8255 110.7382 110.7691 109.377 108.1119 107.9544 109.8255 110.7383 110.7692 109.3769 108.1119 107.9543 108.5886 109.4603 113.2386 108.6501 108.2639 108.5428 109.4149 114.7391 107.2755 108.178 108.4016 108.6725 114.739 107.2754 109.4149 108.6725 108.1782 108.4017 113.2387 108.5885 109.4603 108.2639 108.5428 108.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 10 10 10 1 1 1 6 6 6 5 5 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 12 12 12 3 3 3 6 6 6 1 1 1 3 3 3 13 13 13 2 2 2 4 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 10 6 10 3 7 13 3 7 13 21 22 23 21 22 23 4 8 14 4 8 14 24 25 26 24 25 26 6 12 6 12 1 7 13 1 7 13 27 28 29 27 28 29 2 8 14 2 8 14 30 31 32 30 31 32 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 24.7724 -113.2813 -99.2697 122.6766 35.2362 160.072 -81.5618 157.8357 -77.3285 41.0377 -52.5954 -171.0631 67.6862 -176.4652 65.0671 -56.1835 -62.0129 174.4451 56.2352 73.8083 -49.7338 -167.9437 -152.2765 85.9472 -34.8809 71.8567 -49.9196 -170.7477 24.7719 -99.2702 -113.281 122.6768 -62.0123 174.4458 56.236 73.8081 -49.7338 -167.9436 85.9479 -34.88 -152.2756 -49.9183 -170.7463 71.8582 35.2367 160.0727 -81.5611 157.8361 -77.3278 41.0384 67.6873 -52.5943 -171.062 -56.1824 -176.464 65.0683 -176.1082 -55.2026 64.541 -51.9684 68.9372 -171.3192 65.1695 -173.9249 -54.1813 -51.9677 68.9379 -171.3185 -176.1076 -55.202 64.5416 65.1703 -173.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464101 0.000000 2.465893 2.856696 0.000000 2.878517 2.465803 1.464131 0.000000 1.479982 2.444824 1.481582 2.449109 0.000000 2.448989 1.481576 2.444718 1.479938 2.592087 0.000000 2.499330 3.812431 2.482894 3.804664 1.540888 4.131528 0.000000 3.804669 2.483014 3.812326 2.499195 4.131548 1.540895 5.669417 0.000000 1.465995 2.348780 3.768042 4.191644 2.451297 3.448263 3.000388 4.655326 0.000000 2.364311 1.464248 3.587614 3.097615 3.489598 2.485061 4.673114 2.931474 3.268208 0.000000 3.097962 3.587852 1.464361 2.364432 2.485094 3.489765 2.931073 4.673393 4.476414 3.783645 0.000000 4.191649 3.767890 2.348820 1.465910 3.448498 2.451131 4.655533 2.999819 5.384363 4.475939 3.268180 0.000000 2.123181 2.772440 2.088485 2.733593 1.100121 2.603565 2.107683 4.077189 2.648399 4.083755 3.386978 3.393108 0.000000 2.733282 2.088525 2.772136 2.123185 2.603348 1.100157 4.077031 2.107720 3.392621 3.386997 4.083707 2.648443 2.149344 0.000000 3.445078 4.615650 2.642362 4.051804 2.186310 4.638978 1.096404 6.155865 4.027103 5.504466 3.062007 4.597296 2.509439 4.508089 0.000000 2.720790 4.088632 2.891776 4.216410 2.201621 4.628404 1.095587 6.118599 3.290576 4.629914 2.796026 5.222833 3.044535 4.793011 1.775825 0.000000 2.853163 4.214969 3.423044 4.616518 2.189883 4.667558 1.095259 6.188949 2.787717 5.188778 4.003518 5.443954 2.377489 4.429516 1.754921 1.769681 0.000000 4.051735 2.642425 4.615542 3.444944 4.638992 2.186291 6.155911 1.096418 4.596972 3.062416 5.504728 4.026655 4.508276 2.509538 6.759246 6.607506 6.523562 0.000000 4.216489 2.891834 4.088573 2.720568 4.628463 2.201598 6.118593 1.095638 5.222761 2.796396 4.630250 3.289830 4.793202 3.044574 6.607473 6.406906 6.753890 1.775816 0.000000 4.616428 3.423120 4.214847 2.853176 4.667499 2.189924 6.188863 1.095225 5.443570 4.003871 5.189043 2.787294 4.429559 2.377482 6.523431 6.753820 6.709062 1.754884 1.769821 0.000000 2.121053 2.549668 4.575772 4.793450 3.406143 3.881279 3.999553 4.827444 1.097096 3.098619 5.145185 6.067243 3.660221 3.968642 5.058520 4.110779 3.801174 4.572489 5.300071 5.723080 0.000000 2.123531 3.322215 4.170414 4.891807 2.766695 4.373872 2.706001 5.675816 1.094373 4.103764 4.711970 6.059956 3.050328 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-0.88637 0.08370 0.86209 -0.38146 -0.47944 -0.24524 -0.08936 0.00675 0.08540 0.17703 0.29533 -0.03614 -0.04194 -0.13452 -0.08518 0.00259 0.01967 -0.02350 -0.09560 0.01172 0.02547 0.00994 -0.00167 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|32 H 1S|2S 1.15953 0.83060 0.84492 0.78962 0.85134 0.90430 1.21256 0.07362 0.06434 0.35551 1.15950 0.83066 0.84340 0.76602 0.82369 1.12235 1.02960 0.04425 0.30884 0.14889 1.15950 0.83066 0.84340 0.76606 0.82368 1.12221 1.02968 0.04426 0.30872 0.14908 1.15953 0.83060 0.84493 0.78957 0.85130 0.90433 1.21259 0.07355 0.06432 0.35553 1.17439 0.81403 0.74014 0.53980 0.87253 0.78724 0.91056 0.04884 0.01723 0.13638 1.17439 0.81403 0.74013 0.53981 0.87256 0.78725 0.91053 0.04885 0.01725 0.13639 1.17420 0.81424 0.72487 0.70009 0.86865 0.92378 0.93639 0.15945 0.23245 0.24812 1.17420 0.81424 0.72487 0.70010 0.86864 0.92379 0.93638 0.15943 0.23247 0.24813 1.17427 0.81421 0.73971 0.66739 0.90364 0.88546 0.90572 0.16694 0.16496 0.20076 1.17424 0.81425 0.73649 0.68272 0.94767 0.94023 0.81198 0.21249 0.21975 0.10854 1.17424 0.81425 0.73649 0.68274 0.94767 0.94018 0.81198 0.21249 0.21973 0.10858 1.17427 0.81421 0.73971 0.66738 0.90360 0.88549 0.90579 0.16692 0.16499 0.20078 0.52431 0.26414 0.52430 0.26415 0.51026 0.25242 0.51265 0.24691 0.51544 0.25974 0.51026 0.25242 0.51262 0.24697 0.51546 0.25970 0.51476 0.25041 0.51806 0.25664 0.51689 0.28412 0.51855 0.25228 0.51746 0.25356 0.51533 0.25774 0.51744 0.25358 0.51535 0.25768 0.51854 0.25228 0.51694 0.28401 0.51473 0.25046 0.51805 0.25663 -0.0001 -0.0004 0.6853 0.6853 -71.0739 -76.5684 -75.3081 0.0927 -0.0003 0.0017 3.2429 -2.2516 -0.9913 0.0927 -0.0003 0.0017 -0.0016 0.0003 0.3707 0.0043 -0.0008 6.7740 -0.0022 0.0016 -9.1983 4.1150 -1291.8157 -1021.8358 -425.1004 7.5170 0.0030 17.6902 0.0044 -0.0056 -0.0063 -372.3957 -292.4560 -238.3596 -0.0019 0.0011 -2.0603 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472833 0.000000 2.470174 2.725412 0.000000 2.967469 2.470172 1.472835 0.000000 1.530702 2.482720 1.465613 2.454679 0.000000 2.454676 1.465612 2.482720 1.530702 2.681218 0.000000 2.511791 3.796935 2.492539 3.820562 1.536273 4.207972 0.000000 3.820560 2.492541 3.796938 2.511791 4.207973 1.536273 5.726148 0.000000 1.486368 2.412822 3.751923 4.133694 2.498147 3.294639 3.148176 4.531223 0.000000 2.464062 1.478709 3.394424 3.172137 3.499962 2.525947 4.578120 2.976684 3.514871 0.000000 3.172133 3.394415 1.478712 2.464063 2.525946 3.499959 2.976676 4.578124 4.608959 3.444958 0.000000 4.133697 3.751923 2.412823 1.486368 3.294647 2.498147 4.531234 3.148170 5.059175 4.608962 3.514874 0.000000 2.168383 2.913030 2.080836 2.638406 1.119835 2.711696 2.165651 4.202072 2.605822 4.194915 3.426803 3.023343 0.000000 2.638395 2.080834 2.913021 2.168380 2.711687 1.119835 4.202064 2.165652 3.023326 3.426801 4.194906 2.605824 2.298443 0.000000 3.471871 4.613026 2.694872 4.061114 2.175031 4.749198 1.104419 6.243517 4.130688 5.404897 3.149069 4.474111 2.528800 4.701444 0.000000 2.727569 3.970723 2.838353 4.220847 2.185395 4.629718 1.102745 6.073863 3.537712 4.405478 2.769728 5.151712 3.092078 4.843948 1.801094 0.000000 2.803931 4.227571 3.440128 4.624531 2.186385 4.742273 1.103540 6.268736 2.885811 5.129531 4.044385 5.267608 2.469743 4.535146 1.787543 1.784406 0.000000 4.061108 2.694870 4.613028 3.471871 4.749197 2.175032 6.243514 1.104419 4.474097 3.149067 5.404895 4.130686 4.701453 2.528807 6.882837 6.580035 6.639521 0.000000 4.220855 2.838363 3.970730 2.727566 4.629725 2.185396 6.073868 1.102746 5.151713 2.769750 4.405486 3.537696 4.843959 3.092078 6.580042 6.252365 6.738373 1.801093 0.000000 4.624526 3.440129 4.227577 2.803937 4.742272 2.186385 6.268737 1.103540 5.267590 4.044396 5.129542 2.885808 4.535150 2.469740 6.639524 6.738368 6.818290 1.787543 1.784405 0.000000 2.113032 2.579757 4.541731 4.752343 3.443278 3.683062 4.110656 4.648452 1.101026 3.394329 5.250181 5.787681 3.633888 3.535441 5.144086 4.311682 3.854271 4.359699 5.209923 5.492048 0.000000 2.126808 3.369607 4.186745 4.863444 2.779325 4.252982 2.851290 5.577180 1.104573 4.336095 4.931256 5.733107 2.930211 3.956113 3.837683 3.205078 2.257695 5.572398 6.161795 6.286514 1.791694 0.000000 2.183757 2.779404 3.977505 4.129954 2.770649 3.195635 3.601617 4.365979 1.117486 4.119619 5.100325 4.769754 2.404103 2.560731 4.407194 4.244859 3.292542 4.273154 5.178918 4.915159 1.797838 1.803865 0.000000 3.361987 2.119891 4.306617 3.775309 4.453519 2.890901 5.624625 2.771373 4.168200 1.105016 4.417987 5.096613 5.004674 3.769117 6.447715 5.499211 6.122456 2.670720 2.449334 3.859480 3.837774 5.089773 4.641648 0.000000 3.004178 2.189486 3.108571 2.925503 3.635274 2.820035 4.634373 3.221840 4.299910 1.110402 2.789936 4.375299 4.436897 3.865548 5.307814 4.363985 5.380879 3.689653 2.728289 4.174315 4.357603 5.026269 4.892878 1.794334 0.000000 2.509048 2.089589 3.913457 4.030947 3.744772 3.419744 4.521087 4.019446 3.387784 1.101210 3.792750 5.490086 4.555824 4.169720 5.459945 4.162013 4.952290 4.059634 3.859421 5.095299 3.111287 4.023832 4.225629 1.789410 1.796838 0.000000 2.925489 3.108560 2.189488 3.004182 2.820022 3.635272 3.221812 4.634385 4.375284 2.789939 1.110402 4.299915 3.865540 4.436886 3.689638 2.728249 4.174281 5.307816 4.364009 5.380897 4.826280 4.704193 5.062017 3.803301 2.137899 2.919582 0.000000 4.030933 3.913432 2.089590 2.509040 3.419741 3.744756 4.019443 4.521076 5.490073 3.792729 1.101210 3.387785 4.169723 4.555807 4.059646 3.859402 5.095294 5.459927 4.162000 4.952293 6.074835 5.924314 5.893659 4.597853 2.919561 4.325264 1.796838 0.000000 3.775320 4.306619 2.119894 3.361985 2.890910 4.453519 2.771379 5.624628 5.096628 4.417995 1.105016 4.168199 3.769124 5.004669 2.670733 2.449330 3.859485 6.447716 5.499218 6.122464 5.831184 5.195807 5.614062 5.439264 3.803301 4.597887 1.794336 1.789410 0.000000 4.129962 3.977505 2.779416 2.183758 3.195655 2.770643 4.366008 3.601594 4.769757 5.100327 4.119634 1.117486 2.560757 2.404094 4.273186 5.178937 4.915196 4.407178 4.244833 3.292512 5.587545 5.372030 4.283177 5.614045 5.062032 5.893672 4.892889 4.225641 4.641664 0.000000 4.752337 4.541727 2.579749 2.113031 3.683057 3.443277 4.648448 4.110657 5.787672 5.250185 3.394329 1.101026 3.535440 3.633882 4.359698 5.209907 5.492050 5.144090 4.311677 3.854280 6.586474 6.333877 5.587535 5.831173 4.826295 6.074849 4.357607 3.111297 3.837762 1.797838 0.000000 4.863452 4.186751 3.369607 2.126808 4.252994 2.779335 5.577193 2.851291 5.733116 4.931259 4.336091 1.104572 3.956139 2.930233 5.572412 6.161792 6.286537 3.837693 3.205056 2.257705 6.333898 6.522764 5.372036 5.195791 4.704206 5.924323 5.026270 4.023817 5.089762 1.803866 1.791693 0.000000 1.0856040 0.9054018 0.6950148 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6161 LenP2D= 21228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -534.743547452493 -534.839157218546 -0.095609766053 -535.005161366738 -0.166004148192 -535.005311651016 -0.000150284278 -535.005737680894 -0.000426029879 -535.005764589280 -0.000026908386 -535.005766787722 -0.000002198442 -535.005900662688 -0.000133874966 -535.005900918758 -0.000000256070 -535.005900917641 0.000000001117 -535.005900963090 -0.000000045449 -535.005900964478 -0.000000001388 -535.005900964519 -0.000000000041 -535.005900964535 -0.000000000015 -535.005900965 14 5.328778620713e+02 -2.936247952017e+03 1.022662910758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83162400e-05 -1.37760186e-04 2.69605739e-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 32 7 7 7 7 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 0.013584000 0.003723425 -0.005886113 -0.014048634 -0.001624944 -0.000363331 0.014045636 0.001585352 -0.000427793 -0.013538316 -0.003683928 -0.005897919 0.009008132 -0.017848027 0.002440599 -0.009027024 0.017853662 0.002452359 0.000732899 0.001906219 -0.001921584 -0.000708608 -0.001853765 -0.001966623 0.011062501 0.005213835 -0.001512355 -0.005315819 0.006505429 -0.010018863 0.005355775 -0.006455164 -0.009974256 -0.011115980 -0.005301712 -0.001610433 -0.005938496 -0.000040862 0.011138445 0.005938112 0.000048050 0.011115078 -0.004031687 -0.004703423 0.001287476 0.000710279 0.001545952 -0.005287042 0.002276843 0.004109869 0.003210559 0.004031773 0.004699264 0.001284567 -0.000711842 -0.001553020 -0.005250618 -0.002288565 -0.004122927 0.003213384 -0.005009688 0.002029358 -0.002744507 0.006117771 -0.004424098 -0.000850873 -0.002892234 0.001624159 0.011937419 -0.006642798 0.001981548 0.002571467 -0.000851855 -0.007864548 -0.006995666 0.006149857 0.000551885 0.003008619 0.000853205 0.007850670 -0.006984971 -0.006187984 -0.000574338 0.003004672 0.006619444 -0.001972723 0.002580559 0.002914522 -0.001624645 0.012017918 0.005001445 -0.002002863 -0.002716236 -0.006092664 0.004422309 -0.000853936 0.017853662 0.006281257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.017451336778 -535.017465228985 -0.000013892207 -535.017464706660 0.000000522325 -535.017465413001 -0.000000706341 -535.017465422516 -0.000000009515 -535.017465423017 -0.000000000501 -535.017465423014 0.000000000003 -535.017465423003 0.000000000011 -535.017465423 8 5.322811096848e+02 -2.925746601543e+03 1.017871879492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004217 -14.004210 -14.002773 -14.002759 -9.949405 -9.949387 -9.901859 -9.901853 -9.898250 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0.886449 0.899678 0.899805 0.906836 0.935356 0.955010 0.970415 1.013739 1.027104 1.038454 1.056177 1.062620 1.090230 1.095519 1.106674 1.110149 1.140812 1.144518 1.144523 1.151367 1.165112 1.174062 1.188498 1.228999 1.243646 1.256888 1.332449 1.335932 1.392881 1.435563 1.471268 1.620565 1.725051 22.477289 22.554198 22.593394 22.595492 22.596153 22.638810 22.647308 22.670865 31.503012 31.514170 31.578755 31.595390 22.049201 22.050188 22.048368 22.050159 15.958730 15.960821 15.956640 15.957262 15.957184 15.957394 15.955233 15.955941 1.724775 1.956067 1.719118 1.755581 1.483431 1.521694 1.363828 1.509556 1.501181 1.632696 1.515332 1.301058 1.482173 1.082666 1.263413 1.196333 1.168468 1.284946 1.072725 1.120046 1.161240 1.203534 1.044437 1.138362 1.218131 1.075604 1.099018 1.151945 1.296325 1.231546 1.476636 1.271225 1.790381 1.739228 1.901705 1.829029 2.166867 1.221776 1.495474 1.223752 1.471192 1.475026 1.407547 1.244432 1.333542 1.358038 1.297228 1.556410 1.191832 1.031118 1.018732 1.139316 0.942965 1.584075 1.242920 1.168588 1.154812 1.265397 1.091760 1.365372 1.520267 1.364501 1.243332 1.561717 1.560114 1.940075 1.259120 1.685289 1.330327 1.612067 1.303598 1.914310 1.591585 1.168601 1.344344 2.008402 1.964409 1.709375 2.052156 2.501602 2.821541 1.791602 2.269160 2.493000 1.844952 2.375216 2.456710 1.757573 1.836397 1.905102 2.100068 2.090370 2.190688 2.157991 2.287419 2.322104 1.984436 2.112112 2.294226 2.530517 2.512957 2.655324 2.705532 2.733205 2.911190 2.846110 2.492464 2.997367 2.915943 2.955363 2.807208 2.635580 2.765318 2.755112 2.583437 2.694268 2.597862 2.562456 2.645700 2.664109 2.596548 2.625913 2.622386 2.739903 2.599384 2.614394 2.861654 2.686584 2.725996 2.879327 2.740136 3.338502 4.019658 3.793839 4.455904 4.177959 57.401280 57.393609 57.393838 57.398183 57.392540 57.402080 57.383778 57.397623 80.079021 80.081914 80.061877 80.057561 5.322811096847D+02 PT1873.600S 2017-07-19T01:41:36.000+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 32 N N N N 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 -0.086341 -0.077202 -0.077255 -0.086263 -0.041144 -0.041181 -0.782239 -0.782261 -0.623064 -0.648355 -0.648359 -0.623127 0.211549 0.211547 0.237319 0.240446 0.224814 0.237324 0.240407 0.224848 0.234838 0.225295 0.198997 0.229174 0.228989 0.226934 0.228981 0.226970 0.229182 0.199051 0.234807 0.225321 0.00000 -9.94939 -9.90186 -9.90185 -9.89825 -9.89825 -9.88212 -9.88211 -0.91055 -0.85049 -0.78244 -0.72312 -0.67576 -0.65242 -0.62532 -0.59820 -0.58827 -0.55183 -0.53714 -0.46973 -0.45995 -0.44902 -0.42066 -0.39738 -0.39705 -0.38679 -0.36883 -0.35644 -0.35352 -0.35149 -0.35053 -0.34296 -0.33713 -0.33639 -0.32888 -0.32478 -0.31041 -0.30825 -0.30093 -0.29801 -0.20035 -0.17590 -0.15273 -0.14620 0.06556 0.07699 0.08486 0.09803 0.09926 0.10538 0.10800 0.11537 0.12440 0.12815 0.13091 0.13399 0.13983 0.15184 0.15797 0.16295 0.16327 0.16906 0.17660 0.17833 0.18214 0.18554 0.18555 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00422 -14.00421 -14.00277 -14.00276 -9.94941 -9.94939 -9.90186 -9.90185 -9.89825 -9.89825 -9.88212 -9.88211 -0.91055 -0.85049 -0.78244 -0.72312 -0.67576 -0.65242 -0.62532 -0.59820 -0.58827 -0.55183 -0.53714 -0.46973 -0.45995 -0.44902 -0.42066 -0.39738 -0.39705 -0.38679 -0.36883 -0.35644 -0.35352 -0.35149 -0.35053 -0.34296 -0.33713 -0.33639 -0.32888 -0.32478 -0.31041 -0.30825 -0.30093 -0.29801 -0.20035 -0.17590 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|32 H 1S|2S 1.15965 0.83055 0.84837 0.80639 0.88630 0.89842 1.14027 0.14046 0.08340 0.31003 1.15939 0.83088 0.83039 0.74062 0.82594 1.18824 0.98157 0.05913 0.37649 0.10022 1.15939 0.83088 0.83039 0.74063 0.82594 1.18819 0.98162 0.05912 0.37644 0.10028 1.15965 0.83055 0.84837 0.80639 0.88627 0.89842 1.14028 0.14044 0.08340 0.31005 1.17445 0.81404 0.73930 0.54719 0.86829 0.77551 0.90095 0.03516 0.02302 0.13591 1.17445 0.81404 0.73930 0.54719 0.86828 0.77551 0.90096 0.03515 0.02303 0.13591 1.17423 0.81425 0.72516 0.70335 0.86852 0.91820 0.93113 0.15465 0.22135 0.23546 1.17423 0.81425 0.72516 0.70335 0.86852 0.91821 0.93113 0.15466 0.22136 0.23546 1.17432 0.81424 0.73868 0.67683 0.91311 0.89140 0.86453 0.18281 0.18356 0.16633 1.17428 0.81432 0.73528 0.69800 0.95438 0.93270 0.79166 0.22507 0.21361 0.10243 1.17428 0.81432 0.73528 0.69800 0.95438 0.93269 0.79167 0.22507 0.21360 0.10244 1.17432 0.81424 0.73868 0.67683 0.91311 0.89142 0.86451 0.18281 0.18358 0.16631 0.51613 0.28176 0.51613 0.28176 0.50772 0.26846 0.50974 0.25076 0.51140 0.27441 0.50772 0.26846 0.50974 0.25076 0.51140 0.27441 0.51181 0.24681 0.51336 0.27078 0.50977 0.30531 0.51414 0.26119 0.51417 0.26376 0.51067 0.25349 0.51417 0.26376 0.51067 0.25349 0.51414 0.26119 0.50977 0.30531 0.51181 0.24681 0.51336 0.27078 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 32 N N N N 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 -0.103816 -0.092876 -0.092876 -0.103815 -0.013810 -0.013807 -0.746313 -0.746316 -0.605824 -0.641733 -0.641733 -0.605825 0.202113 0.202111 0.223817 0.239500 0.214188 0.223818 0.239500 0.214189 0.241378 0.215866 0.184921 0.224671 0.222074 0.235844 0.222074 0.235845 0.224671 0.184920 0.241378 0.215867 0.00000 -1.37529315e-05 2.96608603e-05 2.92017391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 0.7422 0.7422 -73.5586 -77.2285 -73.6331 -0.7924 0.0001 0.0002 1.2482 -2.4218 1.1736 -0.7924 0.0001 0.0002 -0.0011 0.0065 -0.5518 0.0010 0.0026 8.0102 -0.0002 0.0032 -3.5095 5.0818 -1249.6997 -963.9461 -540.6393 23.9153 -0.0142 28.4651 0.0189 -0.0139 0.0167 -363.1950 -297.7558 -247.2892 0.0054 -0.0058 6.1004 0 -535.0174654 3.536E-9 4.408E-5 0.9279808,-1.8005236,0.8725429,-0.5891555,0.0000575,0.0001767 C01 [X(C8H20N4)] -0.0000138 0.0000297 0.2920174 @ 0.000065287 -0.000097146 -0.000088628 -0.000075674 0.000122848 0.000085312 0.000075498 -0.000122754 0.000084932 -0.000065129 0.000097348 -0.000088624 -0.000082404 0.000117096 0.000047881 0.000082491 -0.000117610 0.000047773 0.000030978 -0.000028049 -0.000022212 -0.000031065 0.000028146 -0.000022292 0.000002673 0.000041961 0.000063375 0.000029923 -0.000028546 -0.000081785 -0.000030267 0.000028640 -0.000081400 -0.000002349 -0.000041895 0.000063715 -0.000002093 0.000007102 -0.000021617 0.000002095 -0.000007071 -0.000021482 0.000003959 0.000008823 0.000006840 -0.000016069 0.000002636 0.000000643 -0.000010627 -0.000012793 -0.000004255 -0.000003971 -0.000008824 0.000006960 0.000016083 -0.000002624 0.000000684 0.000010673 0.000012779 -0.000004184 0.000004794 -0.000023118 0.000000803 -0.000008976 -0.000002603 0.000003293 0.000015186 -0.000016086 -0.000023304 0.000018366 0.000004014 0.000000076 -0.000008153 0.000005008 0.000023844 -0.000010168 -0.000015576 0.000009770 0.000008080 -0.000004964 0.000023763 0.000010294 0.000015529 0.000009723 -0.000018269 -0.000003949 -0.000000026 -0.000015249 0.000016010 -0.000023613 -0.000004889 0.000023025 0.000000684 0.000008974 0.000002645 0.000003352 152.11239999999998 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000144515 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20156.inp" -scrdir="/scratch/" chk=000144515-Freq.chk nprocshared=8 mem=21GB #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 000144515 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 2 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 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| 0.000193 0.000080 0.095995 0.030699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.5761588160 160 368 160 48 48 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 32 32 32 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472833 0.000000 2.470175 2.725413 0.000000 2.967469 2.470172 1.472836 0.000000 1.530702 2.482721 1.465613 2.454680 0.000000 2.454676 1.465612 2.482721 1.530702 2.681218 0.000000 2.511791 3.796935 2.492539 3.820561 1.536272 4.207971 0.000000 3.820560 2.492541 3.796939 2.511792 4.207973 1.536273 5.726148 0.000000 1.486368 2.412822 3.751924 4.133694 2.498147 3.294639 3.148176 4.531224 0.000000 2.464062 1.478708 3.394424 3.172136 3.499961 2.525946 4.578119 2.976684 3.514870 0.000000 3.172134 3.394415 1.478712 2.464063 2.525946 3.499958 2.976676 4.578124 4.608959 3.444957 0.000000 4.133697 3.751924 2.412823 1.486368 3.294648 2.498148 4.531234 3.148171 5.059176 4.608961 3.514874 0.000000 2.168383 2.913030 2.080835 2.638406 1.119835 2.711696 2.165651 4.202072 2.605822 4.194914 3.426803 3.023343 0.000000 2.638394 2.080834 2.913021 2.168380 2.711687 1.119835 4.202064 2.165652 3.023326 3.426800 4.194905 2.605825 2.298443 0.000000 3.471871 4.613026 2.694871 4.061113 2.175030 4.749198 1.104419 6.243517 4.130688 5.404896 3.149070 4.474110 2.528800 4.701443 0.000000 2.727569 3.970724 2.838354 4.220847 2.185395 4.629718 1.102745 6.073863 3.537712 4.405478 2.769729 5.151712 3.092078 4.843948 1.801094 0.000000 2.803931 4.227571 3.440127 4.624530 2.186384 4.742272 1.103539 6.268736 2.885812 5.129530 4.044385 5.267608 2.469743 4.535145 1.787542 1.784405 0.000000 4.061107 2.694870 4.613028 3.471871 4.749197 2.175031 6.243514 1.104419 4.474097 3.149067 5.404895 4.130687 4.701452 2.528806 6.882836 6.580035 6.639521 0.000000 4.220855 2.838363 3.970731 2.727567 4.629726 2.185396 6.073868 1.102746 5.151713 2.769750 4.405487 3.537697 4.843960 3.092079 6.580043 6.252366 6.738373 1.801094 0.000000 4.624526 3.440129 4.227577 2.803937 4.742273 2.186385 6.268736 1.103540 5.267590 4.044396 5.129541 2.885809 4.535150 2.469740 6.639524 6.738368 6.818290 1.787543 1.784406 0.000000 2.113032 2.579757 4.541731 4.752343 3.443278 3.683062 4.110656 4.648452 1.101026 3.394329 5.250182 5.787681 3.633887 3.535440 5.144086 4.311682 3.854271 4.359699 5.209923 5.492047 0.000000 2.126808 3.369606 4.186744 4.863443 2.779324 4.252982 2.851289 5.577180 1.104572 4.336095 4.931256 5.733107 2.930210 3.956112 3.837682 3.205078 2.257695 5.572397 6.161795 6.286514 1.791694 0.000000 2.183757 2.779405 3.977505 4.129954 2.770650 3.195636 3.601617 4.365979 1.117486 4.119619 5.100325 4.769754 2.404103 2.560731 4.407194 4.244860 3.292542 4.273154 5.178919 4.915159 1.797838 1.803865 0.000000 3.361987 2.119891 4.306617 3.775308 4.453519 2.890900 5.624624 2.771372 4.168200 1.105016 4.417986 5.096613 5.004674 3.769116 6.447714 5.499212 6.122456 2.670720 2.449333 3.859479 3.837774 5.089773 4.641648 0.000000 3.004178 2.189486 3.108572 2.925504 3.635274 2.820035 4.634373 3.221840 4.299909 1.110402 2.789936 4.375299 4.436897 3.865548 5.307813 4.363986 5.380878 3.689653 2.728289 4.174315 4.357603 5.026268 4.892878 1.794334 0.000000 2.509048 2.089589 3.913457 4.030947 3.744772 3.419743 4.521087 4.019446 3.387784 1.101210 3.792750 5.490086 4.555823 4.169720 5.459945 4.162013 4.952290 4.059634 3.859421 5.095299 3.111287 4.023831 4.225629 1.789411 1.796837 0.000000 2.925490 3.108561 2.189488 3.004183 2.820023 3.635272 3.221812 4.634385 4.375285 2.789939 1.110402 4.299915 3.865540 4.436886 3.689638 2.728249 4.174280 5.307816 4.364009 5.380897 4.826281 4.704193 5.062018 3.803302 2.137900 2.919582 0.000000 4.030933 3.913432 2.089590 2.509040 3.419741 3.744755 4.019442 4.521076 5.490073 3.792729 1.101209 3.387784 4.169723 4.555807 4.059646 3.859402 5.095293 5.459927 4.162001 4.952293 6.074834 5.924313 5.893659 4.597852 2.919561 4.325264 1.796837 0.000000 3.775320 4.306619 2.119894 3.361985 2.890910 4.453519 2.771379 5.624628 5.096628 4.417994 1.105016 4.168199 3.769123 5.004669 2.670732 2.449330 3.859485 6.447716 5.499218 6.122464 5.831184 5.195806 5.614062 5.439263 3.803301 4.597887 1.794336 1.789410 0.000000 4.129962 3.977505 2.779415 2.183757 3.195654 2.770642 4.366007 3.601595 4.769757 5.100326 4.119633 1.117486 2.560757 2.404094 4.273185 5.178937 4.915195 4.407178 4.244834 3.292512 5.587545 5.372029 4.283177 5.614044 5.062031 5.893671 4.892889 4.225640 4.641664 0.000000 4.752338 4.541727 2.579749 2.113031 3.683058 3.443277 4.648448 4.110658 5.787672 5.250184 3.394329 1.101025 3.535440 3.633883 4.359698 5.209908 5.492049 5.144090 4.311677 3.854280 6.586474 6.333877 5.587535 5.831172 4.826295 6.074849 4.357607 3.111297 3.837762 1.797838 0.000000 4.863452 4.186751 3.369607 2.126808 4.252994 2.779335 5.577192 2.851291 5.733116 4.931259 4.336091 1.104572 3.956139 2.930234 5.572412 6.161793 6.286536 3.837693 3.205057 2.257705 6.333897 6.522763 5.372036 5.195791 4.704206 5.924323 5.026270 4.023817 5.089762 1.803865 1.791693 0.000000 C8H20N4 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 0 152.11239999999998 AuxInfo=1/0/N:7,8,9,11,10,12,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0856040 0.9054019 0.6950148 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= 6328 NPrTT= 31188 LenC2= 6161 LenP2D= 21228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.15D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -534.766844848514 -534.857779098257 -0.090934249743 -535.016922132035 -0.159143033778 -535.016916585356 0.000005546679 -535.017524335499 -0.000607750143 -535.017629199230 -0.000104863731 -535.017631704478 -0.000002505247 -535.017376043454 0.000255661023 -535.017376738840 -0.000000695386 -535.017376734216 0.000000004624 -535.017376855693 -0.000000121477 -535.017376858854 -0.000000003160 -535.017376859249 -0.000000000395 -535.017376859274 -0.000000000025 -535.017376859283 -0.000000000009 -535.017376859 15 5.322816013892e+02 -2.925747214023e+03 1.017872076959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 2818572288 MDV= 2735520723 LenX= 2735520723 LenY= 2735494682 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049442. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.11D+02 2.22D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.31D+01 6.74D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 2.57D-02 1.85D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 3.88D-06 2.07D-04. 43 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.12D-10 1.15D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.89D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.403 1.175 114.606 0.001 0.001 104.457 192.702 0.182 179.095 0.001 0.000 174.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1208.300S 2017-07-19T01:44:13.000+02:00 -14.00420 -14.00420 -14.00277 -14.00275 -9.94940 -9.94938 -9.90185 -9.90185 -9.89825 -9.89825 -9.88211 -9.88211 -0.91055 -0.85049 -0.78244 -0.72312 -0.67575 -0.65241 -0.62532 -0.59820 -0.58827 -0.55183 -0.53714 -0.46973 -0.45995 -0.44902 -0.42065 -0.39738 -0.39705 -0.38679 -0.36883 -0.35644 -0.35351 -0.35149 -0.35053 -0.34295 -0.33713 -0.33639 -0.32888 -0.32478 -0.31041 -0.30824 -0.30093 -0.29801 -0.20035 -0.17589 -0.15273 -0.14620 0.06557 0.07700 0.08486 0.09804 0.09927 0.10539 0.10802 0.11538 0.12442 0.12816 0.13092 0.13399 0.13983 0.15186 0.15797 0.16296 0.16328 0.16908 0.17661 0.17834 0.18217 0.18555 0.18556 0.18726 0.19947 0.21100 0.22240 0.23915 0.24340 0.24981 0.25148 0.26150 0.26737 0.26856 0.29507 0.29665 0.30400 0.30979 0.32035 0.35361 0.35991 0.36058 0.36266 0.37691 0.38980 0.40168 0.41890 0.41905 0.42353 0.42705 0.44060 0.44418 0.49681 0.49930 0.53048 0.59836 0.61358 0.64181 0.65053 0.68634 0.69426 0.71626 0.76126 0.81837 0.83315 0.84755 0.87787 0.88647 0.89968 0.89981 0.90686 0.93537 0.95502 0.97041 1.01374 1.02710 1.03846 1.05619 1.06263 1.09023 1.09551 1.10667 1.11015 1.14082 1.14452 1.14452 1.15138 1.16512 1.17406 1.18851 1.22896 1.24363 1.25688 1.33246 1.33593 1.39289 1.43558 1.47125 1.62056 1.72505 22.47730 22.55421 22.59340 22.59550 22.59616 22.63881 22.64731 22.67087 31.50302 31.51418 31.57877 31.59540 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 32 N N N N 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 -0.103836 -0.092945 -0.092945 -0.103836 -0.013896 -0.013893 -0.746104 -0.746106 -0.605662 -0.641577 -0.641577 -0.605662 0.202105 0.202104 0.223786 0.239450 0.214132 0.223787 0.239450 0.214133 0.241330 0.215836 0.184876 0.224668 0.222027 0.235806 0.222028 0.235807 0.224668 0.184875 0.241331 0.215837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.103836 -0.092945 -0.092945 -0.103836 0.188209 0.188211 -0.068735 -0.068737 0.036381 0.040925 0.040926 0.036381 0.00000 1.66112278e-05 2.72909142e-05 -2.91664257e-01 1.27402758e+02 1.17469053e+00 1.14605668e+02 1.09612096e-03 7.85314434e-04 1.04456879e+02 -14.0661 -11.5017 -0.0006 -0.0004 0.0006 17.1203 59.1600 101.9706 123.7045 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 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|A|A|A 58.8666 101.9704 123.6496 145.8608 160.7641 161.2880 174.9358 214.2385 218.4919 234.7857 254.7558 278.3130 281.6557 296.4881 297.6740 332.6396 408.7518 433.7902 434.4515 444.9121 484.6606 515.7304 574.3057 602.9903 692.4886 708.2403 799.4223 812.0779 913.3545 917.3891 1000.8132 1005.6529 1040.6732 1055.5499 1061.4072 1078.8614 1101.3409 1107.9474 1111.2490 1114.0375 1119.4174 1148.2100 1163.2857 1165.8804 1170.9465 1188.5033 1241.4912 1241.5631 1330.9309 1331.6294 1356.9726 1359.4157 1383.9660 1386.5472 1412.8609 1412.9185 1415.0974 1418.2474 1456.7364 1457.4315 1461.6922 1465.6951 1466.6062 1469.3818 1472.5248 1472.6652 1479.9788 1480.4521 1487.8895 1506.3498 2840.3546 2859.8754 2882.5207 2885.3329 2937.6912 2943.0702 2995.9652 2996.3148 3035.2010 3038.5728 3038.6035 3039.5537 3091.6325 3092.3197 3102.4477 3102.7772 3106.2025 3106.6082 3107.4160 3107.6643 2.8992 2.7179 1.9576 1.0734 1.1157 1.3170 1.5198 1.1519 1.6322 1.5950 1.7651 1.6302 2.0431 2.3150 2.3327 2.6894 4.1478 3.1788 3.1223 4.0134 4.3009 3.8790 3.0177 4.9419 3.3441 2.5968 2.4699 2.9603 2.3456 2.3677 1.7623 1.9704 1.7089 2.0052 2.4693 2.8408 1.3702 1.3369 1.4348 1.9017 2.0006 2.4693 2.0101 1.9462 2.1321 2.1173 4.8025 4.1654 1.2543 1.2603 1.3161 1.3432 1.2322 1.2783 1.1570 1.1579 1.1460 1.1332 1.0561 1.0579 1.0539 1.0513 1.0467 1.0583 1.0473 1.0468 1.0487 1.0492 1.0470 1.0516 1.0821 1.0821 1.0537 1.0549 1.0459 1.0439 1.0357 1.0357 1.0885 1.0831 1.0769 1.0835 1.0990 1.0987 1.0998 1.0997 1.0993 1.0987 1.0990 1.0989 0.0059 0.0167 0.0176 0.0135 0.0170 0.0202 0.0274 0.0311 0.0459 0.0518 0.0675 0.0744 0.0955 0.1199 0.1218 0.1753 0.4083 0.3524 0.3472 0.4681 0.5952 0.6079 0.5864 1.0587 0.9448 0.7674 0.9300 1.1502 1.1529 1.1740 1.0400 1.1741 1.0905 1.3163 1.6391 1.9482 0.9792 0.9669 1.0439 1.3906 1.4771 1.9181 1.6027 1.5587 1.7224 1.7621 4.3612 3.7830 1.3090 1.3167 1.4279 1.4625 1.3906 1.4479 1.3608 1.3619 1.3521 1.3429 1.3204 1.3239 1.3266 1.3307 1.3265 1.3462 1.3380 1.3376 1.3534 1.3549 1.3657 1.4059 5.1435 5.2143 5.1583 5.1745 5.3183 5.3272 5.4771 5.4787 5.9083 5.8918 5.8585 5.8981 6.1891 6.1902 6.2369 6.2376 6.2490 6.2475 6.2525 6.2529 0.0240 3.3792 0.0045 0.5234 0.1549 1.3357 0.3889 0.0030 8.7447 8.4383 0.0115 0.0583 4.2897 0.3559 0.1384 0.0323 0.5703 7.2947 2.2490 0.5320 11.9494 0.5368 7.3377 25.2353 9.1210 0.6109 14.5321 12.1333 5.8828 35.5114 11.7990 5.1584 18.6528 41.0522 6.1314 0.0746 12.8760 6.5947 16.1933 0.1294 0.3523 2.3788 22.3223 0.0555 0.6546 5.9153 26.1397 23.1419 25.3748 0.3570 0.7525 10.0113 0.3278 44.1179 4.7843 9.6996 27.8515 10.1794 7.6580 8.3192 0.6523 9.8686 6.3787 18.2810 6.5088 18.6643 1.8374 11.1584 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