Gaussian 09 GINC-KIMIK2027 CBGUSER 000242682 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,9,8,5,4,11,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.2,15.2/rA:31NN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s11;s12;s13;s14s15;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12433.inp" -scrdir="/scratch/" chk=000242682.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242682 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 14 14 14 12 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 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 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 R33 R34 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 3 6 11 3 7 6 8 9 17 7 8 10 18 7 19 20 21 22 10 23 24 25 26 12 13 14 27 15 28 16 29 16 30 31 1.3841 1.5075 1.4221 1.2463 1.5061 1.5585 1.5546 1.5561 1.0958 1.5561 1.5553 1.5557 1.0963 1.5844 1.1053 1.1057 1.0976 1.0973 1.555 1.101 1.0988 1.0989 1.1009 1.4117 1.4091 1.3927 1.0903 1.397 1.0855 1.4007 1.0903 1.3966 1.09 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 3 3 6 3 1 6 6 6 8 8 9 7 7 7 8 8 10 1 1 1 4 4 7 2 2 2 5 5 6 4 4 4 5 5 21 4 4 4 10 10 23 5 5 5 9 9 25 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 11 11 7 2 8 9 17 9 17 17 8 10 18 10 18 18 4 7 19 7 19 19 5 6 20 6 20 20 5 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 110.1577 123.2351 125.9282 112.4512 113.6336 102.6796 106.1539 114.4081 101.3531 115.7922 114.8562 102.356 106.5016 113.818 101.3757 116.1713 115.0446 115.0544 100.632 109.581 102.8348 113.4337 114.5914 113.0205 103.0354 109.0949 103.1553 113.2466 114.8411 94.5615 114.2376 113.461 114.2391 113.4687 106.8205 103.5783 110.6884 112.5764 111.3559 112.1768 106.5693 103.5508 112.4798 110.7355 112.2268 111.4081 106.5472 120.1966 119.4658 120.3229 119.3085 120.3356 120.3552 119.186 121.1799 119.6312 120.7357 119.4898 119.7745 120.8133 119.3177 119.8689 119.6332 120.0874 120.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 11 3 3 3 11 11 11 3 3 6 6 7 3 3 3 8 8 8 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 23 23 23 24 24 24 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 6 6 6 6 6 6 11 11 11 11 3 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 2 4 7 19 4 7 19 12 13 12 13 1 5 6 20 1 7 19 1 7 19 1 7 19 5 21 22 5 21 22 5 21 22 10 23 24 10 23 24 10 23 24 2 6 20 2 6 20 2 6 20 4 21 22 4 21 22 4 21 22 9 25 26 9 25 26 9 25 26 2 5 20 2 5 20 2 5 20 5 25 26 5 25 26 5 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -3.137 -174.1898 -106.8432 2.8663 123.9426 63.9123 173.6218 -65.302 0.4431 -178.1667 -169.1697 12.2205 1.813 110.7817 0.1599 -122.2838 74.2981 -34.086 -158.4139 -179.7257 71.8902 -52.4377 -51.9905 -160.3746 75.2975 54.4122 -64.7695 172.4557 -55.2235 -174.4052 62.8201 179.8031 60.6213 -62.1534 -71.9361 168.614 49.4611 34.9961 -84.4537 156.3933 160.5955 41.1456 -78.0074 -75.5275 35.02 159.7664 178.4814 -70.971 53.7754 50.6471 161.1946 -74.059 -54.6837 64.4968 -172.7209 55.2344 174.415 -62.8028 -179.3146 -60.134 62.6482 71.7341 -49.6542 -168.7472 -34.9594 -156.3477 84.5593 -161.1585 77.4532 -41.6398 -1.7836 -119.5803 116.7192 117.2083 -0.5884 -124.2889 -119.2301 122.9733 -0.7273 -0.0131 121.5451 -119.0698 118.9781 -119.4636 -0.0785 -121.6783 -0.1201 119.265 -178.6456 1.0454 -0.0478 179.6432 178.7254 -0.6492 0.1174 -179.2572 -0.1311 179.9167 -179.822 0.2258 -0.0094 -179.9238 179.375 -0.5394 0.2385 -179.8875 -179.8094 0.0646 -0.167 179.9592 179.7469 -0.1269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8001 NPrTT= 40851 LenC2= 7462 LenP2D= 25388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.43D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00373 0.00649 0.01088 0.01523 0.01779 0.01969 0.02039 0.02063 0.02097 0.02104 0.02122 0.02131 0.02142 0.02205 0.02368 0.02606 0.03098 0.03228 0.04001 0.04147 0.04292 0.04386 0.04697 0.05118 0.05187 0.05457 0.05516 0.05693 0.06025 0.06394 0.06761 0.06790 0.06952 0.07198 0.07905 0.08485 0.09239 0.10143 0.10491 0.11873 0.15944 0.16000 0.16003 0.16010 0.16030 0.17060 0.18726 0.21996 0.22024 0.22143 0.22476 0.23315 0.24167 0.24904 0.25327 0.25844 0.26576 0.26978 0.27209 0.28102 0.30729 0.32990 0.33127 0.33574 0.33592 0.33796 0.33851 0.33926 0.34072 0.34120 0.34166 0.34785 0.34794 0.34855 0.35237 0.35473 0.36464 0.40875 0.41723 0.43195 0.43813 0.44927 0.45503 0.45919 0.48662 0.59801 RFO step: Lambda=-2.31614902D-07. 1 2 0.00118965 0.00000065 0.00000329 0.00000326 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 R33 R34 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 A62 A63 A64 A65 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.67698 2.80729 2.67000 2.45077 2.87979 2.95295 2.94079 2.94777 2.08057 2.93970 2.93851 2.94690 2.07900 2.97878 2.08805 2.08448 2.08462 2.08542 2.98060 2.08660 2.08935 2.08800 2.08708 2.69024 2.68747 2.66027 2.06464 2.66740 2.06822 2.67688 2.07095 2.66938 2.07105 2.06907 1.95721 2.10572 2.21775 1.92387 1.95207 1.77770 1.85879 1.98964 1.77774 2.03291 1.99992 1.77312 1.87029 1.97075 1.77603 2.04047 2.00705 2.00832 1.75301 1.92680 1.79683 1.96504 2.00221 1.96500 1.83831 1.87366 1.80695 1.96149 2.01690 1.65496 1.98649 1.96321 1.98566 1.96616 1.89989 1.80180 1.92742 1.95682 1.94149 1.96379 1.87348 1.80119 1.95714 1.92542 1.96585 1.93995 1.87504 2.10326 2.09473 2.08518 2.09007 2.07921 2.11390 2.09395 2.10288 2.08634 2.11210 2.07832 2.09276 2.10735 2.08018 2.09565 2.07772 2.10298 2.10249 -0.01561 3.05527 -1.89289 0.02246 2.14263 1.32495 -3.04289 -0.92271 0.07393 -3.06225 3.13342 -0.00276 -0.00005 1.97129 0.01421 -2.14415 1.29096 -0.59801 -2.76367 -3.13643 1.25777 -0.90788 -0.91351 -2.80248 1.31505 0.95966 -1.11109 3.00083 -0.95871 -3.02946 1.08246 3.13552 1.06476 -1.10650 -1.25570 2.95059 0.86223 0.60006 -1.47683 2.71799 2.81067 0.73378 -1.35458 -1.36010 0.61629 2.80464 3.06737 -1.23943 0.94892 0.83968 2.81607 -1.27877 -0.96532 1.10611 -3.00407 0.96341 3.03483 -1.07535 -3.11832 -1.04689 1.12611 1.24098 -0.87921 -2.96840 -0.61267 -2.73286 1.46113 -2.83590 1.32710 -0.76210 -0.02103 -2.08742 2.04347 2.05550 -0.01089 -2.16319 -2.08675 2.13004 -0.02226 0.00729 2.12159 -2.05639 2.07441 -2.09448 0.01073 -2.10592 0.00838 2.11359 -3.13637 -0.00051 -0.00016 3.13570 3.13345 -0.00302 -0.00279 -3.13926 0.00155 3.14110 -3.13419 0.00536 0.00441 -3.13766 3.14092 -0.00115 0.00001 3.14062 -3.13952 0.00109 -0.00301 3.13957 3.13907 -0.00155 0.00009 0.00010 -0.00009 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00006 -0.00011 0.00005 0.00009 -0.00012 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00018 0.00016 0.00002 0.00008 0.00011 0.00001 0.00001 0.00001 -0.00002 0.00008 0.00001 0.00002 -0.00001 -0.00015 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00009 0.00003 -0.00008 0.00009 -0.00013 0.00013 -0.00001 0.00000 -0.00006 -0.00001 -0.00004 0.00009 0.00006 0.00001 -0.00005 -0.00006 -0.00003 0.00005 -0.00001 0.00000 0.00003 0.00006 -0.00014 0.00009 -0.00005 0.00001 -0.00003 0.00008 -0.00010 -0.00008 0.00005 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00005 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0.00002 -0.00003 -0.00072 -0.00082 0.00100 0.00096 0.00079 0.00113 0.00110 0.00092 -0.00079 -0.00022 -0.00091 -0.00035 0.00008 0.00055 0.00053 0.00046 0.00031 0.00046 0.00033 0.00023 0.00038 0.00025 0.00019 0.00034 0.00020 -0.00006 -0.00014 -0.00016 0.00002 -0.00006 -0.00007 0.00014 0.00006 0.00005 0.00018 0.00009 0.00013 0.00011 0.00002 0.00006 0.00007 -0.00001 0.00003 0.00038 0.00043 0.00046 0.00041 0.00045 0.00049 0.00037 0.00042 0.00045 -0.00023 -0.00021 -0.00020 -0.00020 -0.00018 -0.00017 -0.00010 -0.00008 -0.00008 0.00010 0.00000 0.00006 0.00033 0.00023 0.00029 0.00014 0.00004 0.00010 -0.00086 -0.00070 -0.00075 -0.00069 -0.00054 -0.00058 -0.00047 -0.00031 -0.00036 -0.00027 -0.00022 -0.00018 -0.00019 -0.00014 -0.00010 -0.00019 -0.00014 -0.00010 0.00035 0.00045 -0.00021 -0.00011 -0.00049 -0.00023 0.00007 0.00033 0.00017 0.00001 0.00007 -0.00009 0.00012 0.00008 -0.00013 -0.00017 0.00002 -0.00011 0.00018 0.00004 -0.00017 -0.00003 -0.00012 0.00001 0.00011 0.00034 -0.00016 -0.00009 0.00006 -0.00016 -0.00002 0.00009 0.00002 -0.00011 -0.00008 0.00009 0.00003 0.00002 -0.00005 -0.00003 0.00003 0.00003 0.00005 0.00004 0.00003 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00003 0.00007 0.00001 0.00003 0.00002 0.00003 0.00019 -0.00028 0.00020 0.00022 -0.00026 0.00009 -0.00007 0.00017 -0.00011 0.00003 -0.00013 -0.00016 0.00015 -0.00001 -0.00002 0.00007 -0.00004 0.00027 -0.00022 -0.00023 0.00002 0.00023 -0.00011 -0.00011 0.00004 0.00005 0.00002 0.00009 -0.00010 0.00008 -0.00001 -0.00005 -0.00001 -0.00011 0.00008 -0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00001 0.00003 -0.00004 -0.00004 0.00005 -0.00002 0.00002 -0.00015 0.00012 0.00003 -0.00003 -0.00008 0.00012 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00212 -0.00065 0.00180 0.00181 0.00146 0.00024 0.00024 -0.00010 -0.00007 0.00044 0.00164 0.00214 0.00134 -0.00015 -0.00014 -0.00007 0.00046 0.00059 0.00058 0.00036 0.00049 0.00048 0.00025 0.00039 0.00037 -0.00022 -0.00025 -0.00031 -0.00014 -0.00017 -0.00023 0.00008 0.00005 -0.00001 0.00018 0.00015 0.00019 0.00022 0.00019 0.00023 0.00011 0.00008 0.00012 0.00050 0.00051 0.00044 0.00054 0.00054 0.00048 0.00048 0.00048 0.00042 -0.00015 -0.00012 -0.00010 -0.00004 -0.00001 0.00001 -0.00006 -0.00003 -0.00001 0.00010 0.00004 0.00008 0.00024 0.00018 0.00021 0.00018 0.00012 0.00016 -0.00098 -0.00089 -0.00095 -0.00076 -0.00067 -0.00073 -0.00052 -0.00043 -0.00049 -0.00029 -0.00029 -0.00025 -0.00028 -0.00029 -0.00024 -0.00025 -0.00025 -0.00020 0.00033 0.00041 -0.00017 -0.00009 -0.00035 -0.00010 0.00015 0.00040 0.00007 0.00001 0.00000 -0.00006 -0.00004 0.00002 -0.00028 -0.00022 0.00004 -0.00005 0.00010 0.00001 -0.00005 0.00003 -0.00011 -0.00003 2.67710 2.80763 2.66985 2.45068 2.87984 2.95279 2.94077 2.94785 2.08059 2.93959 2.93842 2.94699 2.07903 2.97880 2.08799 2.08444 2.08464 2.08545 2.98065 2.08664 2.08937 2.08804 2.08709 2.69023 2.68751 2.66028 2.06468 2.66742 2.06825 2.67695 2.07096 2.66941 2.07108 2.06910 1.95740 2.10544 2.21795 1.92408 1.95181 1.77780 1.85872 1.98980 1.77764 2.03294 1.99979 1.77296 1.87044 1.97074 1.77602 2.04054 2.00701 2.00859 1.75279 1.92657 1.79685 1.96527 2.00211 1.96489 1.83834 1.87372 1.80696 1.96158 2.01679 1.65504 1.98648 1.96316 1.98565 1.96605 1.89997 1.80177 1.92743 1.95678 1.94153 1.96382 1.87346 1.80121 1.95710 1.92538 1.96590 1.93993 1.87506 2.10312 2.09485 2.08520 2.09004 2.07912 2.11401 2.09397 2.10289 2.08632 2.11212 2.07828 2.09278 2.10731 2.08018 2.09569 2.07773 2.10299 2.10246 -0.01773 3.05462 -1.89108 0.02426 2.14410 1.32520 -3.04264 -0.92281 0.07387 -3.06181 3.13506 -0.00062 0.00128 1.97114 0.01407 -2.14422 1.29142 -0.59742 -2.76309 -3.13608 1.25827 -0.90740 -0.91325 -2.80210 1.31542 0.95944 -1.11135 3.00052 -0.95885 -3.02964 1.08223 3.13560 1.06481 -1.10651 -1.25552 2.95074 0.86241 0.60028 -1.47664 2.71821 2.81079 0.73386 -1.35447 -1.35960 0.61679 2.80508 3.06791 -1.23889 0.94940 0.84016 2.81655 -1.27835 -0.96546 1.10599 -3.00417 0.96337 3.03482 -1.07534 -3.11838 -1.04692 1.12610 1.24108 -0.87916 -2.96833 -0.61243 -2.73268 1.46134 -2.83572 1.32722 -0.76195 -0.02201 -2.08831 2.04252 2.05474 -0.01156 -2.16392 -2.08727 2.12961 -0.02275 0.00700 2.12129 -2.05664 2.07413 -2.09477 0.01049 -2.10616 0.00813 2.11338 -3.13604 -0.00010 -0.00032 3.13561 3.13310 -0.00312 -0.00264 -3.13886 0.00162 3.14111 -3.13419 0.00529 0.00436 -3.13764 3.14064 -0.00137 0.00005 3.14058 -3.13942 0.00111 -0.00306 3.13960 3.13895 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.006165 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.845181e-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 R33 R34 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 3 6 11 3 7 6 8 9 17 7 8 10 18 7 19 20 21 22 10 23 24 25 26 12 13 14 27 15 28 16 29 16 30 31 1.4166 1.4856 1.4129 1.2969 1.5239 1.5626 1.5562 1.5599 1.101 1.5556 1.555 1.5594 1.1002 1.5763 1.1049 1.1031 1.1031 1.1036 1.5773 1.1042 1.1056 1.1049 1.1044 1.4236 1.4221 1.4078 1.0926 1.4115 1.0945 1.4165 1.0959 1.4126 1.096 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 3 3 6 3 1 6 6 6 8 8 9 7 7 7 8 8 10 1 1 1 4 4 7 2 2 2 5 5 6 4 4 4 5 5 21 4 4 4 10 10 23 5 5 5 9 9 25 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 11 11 7 2 8 9 17 9 17 17 8 10 18 10 18 18 4 7 19 7 19 19 5 6 20 6 20 20 5 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 112.1401 120.6491 127.0678 110.2295 111.8456 101.8549 106.5007 113.9978 101.8571 116.4771 114.5871 101.5925 107.1595 112.9157 101.7592 116.9104 114.9957 115.0681 100.4401 110.3978 102.9507 112.5883 114.7182 112.5861 105.3272 107.353 103.5304 112.3851 115.5596 94.8223 113.8175 112.4836 113.7697 112.6525 108.8556 103.2357 110.4332 112.1174 111.2393 112.5166 107.3422 103.2003 112.136 110.3184 112.6347 111.151 107.4318 120.5081 120.0194 119.4717 119.7521 119.1298 121.1173 119.9745 120.4862 119.5387 121.0146 119.0788 119.9065 120.7422 119.1857 120.072 119.0445 120.4919 120.4636 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 11 3 3 3 11 11 11 3 3 6 6 7 3 3 3 8 8 8 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 8 8 8 17 17 17 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 23 23 23 24 24 24 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 6 6 6 6 6 6 11 11 11 11 3 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 2 4 7 19 4 7 19 12 13 12 13 1 5 6 20 1 7 19 1 7 19 1 7 19 5 21 22 5 21 22 5 21 22 10 23 24 10 23 24 10 23 24 2 6 20 2 6 20 2 6 20 4 21 22 4 21 22 4 21 22 9 25 26 9 25 26 9 25 26 2 5 20 2 5 20 2 5 20 5 25 26 5 25 26 5 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -0.8945 175.0541 -108.4545 1.2867 122.7638 75.9143 -174.3446 -52.8675 4.2361 -175.4539 179.5317 -0.1583 -0.003 112.9468 0.8142 -122.8509 73.9668 -34.2637 -158.3463 -179.7045 72.0651 -52.0176 -52.3401 -160.5705 75.3468 54.9844 -63.661 171.935 -54.93 -173.5754 62.0206 179.6519 61.0065 -63.3975 -71.9464 169.0565 49.4019 34.3808 -84.6163 155.7291 161.0398 42.0427 -77.6119 -77.928 35.3106 160.6938 175.7476 -71.0138 54.3694 48.1103 161.3489 -73.2679 -55.3086 63.3754 -172.1207 55.1992 173.8832 -61.6129 -178.6666 -59.9826 64.5212 71.1029 -50.3749 -170.077 -35.1034 -156.5812 83.7166 -162.4852 76.037 -43.6652 -1.2046 -119.6004 117.0821 117.7715 -0.6242 -123.9418 -119.5621 122.0422 -1.2754 0.4178 121.5579 -117.8225 118.8549 -120.0051 0.6146 -120.6601 0.48 121.0997 -179.7006 -0.0292 -0.0089 179.6625 179.5333 -0.173 -0.1599 -179.8662 0.0887 179.9716 -179.5759 0.3069 0.2525 -179.7747 179.9616 -0.0656 0.0007 179.9445 -179.8811 0.0626 -0.1722 179.884 179.8553 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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4.353226 0.000000 4.623314 6.197768 4.902902 6.685023 7.866368 6.001740 6.912997 7.105383 8.135550 8.835191 3.437755 2.163876 3.917828 1.095899 3.433596 2.180731 6.284550 8.482793 6.254443 7.593312 6.386498 7.900930 8.741581 8.261684 9.308044 9.705287 2.505107 5.012235 0.000000 4.621170 6.863772 5.878119 5.281203 7.334914 5.066425 6.594978 6.494076 6.238898 7.536455 3.442023 3.923757 2.168468 3.435389 1.095954 2.178984 4.512792 8.334415 4.780966 7.158296 6.406204 7.100012 6.574850 5.986782 7.962479 8.373398 5.016215 2.485542 4.345275 0.000000 5.351970 7.425585 6.198796 6.793510 8.538528 6.355082 7.665573 7.647540 8.053913 9.128308 3.939093 3.449456 3.447353 2.186185 2.182304 1.094906 6.110066 9.379707 6.311571 8.305183 7.203935 8.330022 8.490634 7.977148 9.598559 9.990831 4.358336 4.343739 2.518526 2.516857 0.000000 1.2882106 0.3467741 0.2951557 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= 187 187 187 187 187 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 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= 8001 NPrTT= 40851 LenC2= 7439 LenP2D= 25287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.406600001906 -667.413523099712 -0.006923097806 -667.589759576258 -0.176236476546 -667.513621673406 0.076137902851 -667.672309580618 -0.158687907211 -667.678309992540 -0.006000411923 -667.678713344208 -0.000403351668 -667.678884559169 -0.000171214961 -667.678888599806 -0.000004040637 -667.679126554908 -0.000237955102 -667.679126673218 -0.000000118310 -667.679126923442 -0.000000250224 -667.679127079202 -0.000000155760 -667.679127146693 -0.000000067491 -667.679127148287 -0.000000001594 -667.679127148436 -0.000000000149 -667.679127148448 -0.000000000012 -667.679127148457 -0.000000000009 -667.679127148 18 6.648148879025e+02 -3.724875939232e+03 1.305776468489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72170061e-01 1.54051906e+00 1.20211433e-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 7 7 7 6 6 6 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 0.004647768 0.027042725 0.001698735 0.059587873 -0.021624632 -0.009548164 -0.058117714 -0.014140484 0.011733202 0.000723604 0.000883650 0.001116416 0.000449816 0.000176962 0.000513156 -0.002806781 0.001830969 -0.000883545 -0.008242321 0.010219143 0.000176815 -0.002366616 -0.002611300 -0.004783049 -0.004093875 0.005941164 0.002173524 0.006584211 -0.003551495 0.000266569 0.017382249 -0.009895763 -0.006089488 0.004233632 -0.008819744 0.000037044 0.002724286 0.001434004 -0.001014013 -0.007015720 -0.005581338 0.002983174 -0.001776654 0.010395814 -0.000984658 -0.010825405 0.002555424 0.002456932 -0.002309597 0.002279633 0.000600689 0.001538003 -0.002473066 -0.000962849 0.000758767 0.000650181 0.001602809 -0.000342165 -0.001521016 0.002628659 -0.003237511 -0.003762094 -0.001124574 0.003603781 0.004017151 0.001156685 -0.000105142 0.001145994 0.002363380 -0.002137382 0.001807618 -0.003812500 0.001281477 -0.001471957 -0.003891909 0.001360657 -0.000199286 0.002393457 0.002746176 -0.000995796 -0.000704812 0.004274287 0.003135909 -0.001913074 -0.002228998 -0.002736136 0.001091666 -0.000912831 0.003956723 -0.000433533 -0.005377871 0.001911043 0.001153254 0.059587873 0.010390860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.686376399004 -667.686404040782 -0.000027641778 -667.686401697787 0.000002342995 -667.686404375828 -0.000002678041 -667.686404428886 -0.000000053058 -667.686404453855 -0.000000024969 -667.686404454763 -0.000000000908 -667.686404454803 -0.000000000040 -667.686404454836 -0.000000000033 -667.686404455 9 6.643332441421e+02 -3.708029358373e+03 1.297657835131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.074672 -14.058616 -14.026846 -9.954423 -9.954307 -9.939057 -9.917025 -9.914884 -9.908072 -9.907606 -9.906130 -9.905680 -9.904734 -9.900714 -9.900625 -9.899754 -0.994133 -0.846541 -0.810714 -0.766550 -0.705169 -0.682568 -0.676742 -0.660066 -0.645238 -0.583881 -0.576306 -0.540844 -0.533361 -0.505687 -0.499992 -0.481508 -0.466943 -0.447535 -0.439237 -0.422717 -0.398208 -0.393002 -0.387820 -0.375924 -0.374351 -0.352713 -0.349692 -0.326878 -0.320388 -0.317409 -0.315724 -0.305694 -0.305204 -0.300672 -0.294738 -0.287543 -0.273917 -0.252358 -0.226388 -0.216324 -0.180900 -0.075701 -0.037201 -0.017945 0.063220 0.073694 0.077340 0.092573 0.097278 0.101500 0.106716 0.110145 0.114637 0.121511 0.130635 0.135075 0.136599 0.142612 0.149875 0.159709 0.161485 0.167011 0.170644 0.184362 0.186834 0.195739 0.202875 0.216086 0.220265 0.225041 0.243800 0.254649 0.262942 0.268032 0.270491 0.275678 0.282771 0.287436 0.290412 0.306541 0.314269 0.320301 0.334404 0.346997 0.351868 0.358153 0.362773 0.369046 0.374441 0.382921 0.389183 0.396629 0.400884 0.402278 0.414529 0.419130 0.422416 0.428315 0.433735 0.438011 0.440202 0.450228 0.465504 0.470461 0.478524 0.488069 0.493221 0.516861 0.524542 0.535072 0.549261 0.558976 0.585248 0.597683 0.620062 0.624022 0.634007 0.644362 0.662217 0.673037 0.696212 0.723460 0.746872 0.765315 0.790278 0.843091 0.887713 0.901315 0.915770 0.923850 0.942755 0.964421 0.969313 0.985636 1.004308 1.018897 1.023558 1.052104 1.074647 1.080122 1.094479 1.103974 1.148896 1.168964 1.188765 1.193188 1.212504 1.245210 1.256961 1.305848 1.317963 1.328071 1.360507 1.416779 1.475263 1.481404 1.511889 1.626965 22.285099 22.449907 22.553469 22.559981 22.580009 22.589480 22.625468 22.634959 22.649388 22.665657 22.674325 22.682972 22.773379 31.347828 31.524678 31.575228 22.047393 22.043990 22.046417 15.957941 15.956634 15.956139 15.957945 15.958168 15.955814 15.954968 15.958185 15.956016 15.958224 15.954533 15.956284 15.956743 1.981445 2.007306 1.337180 1.584380 1.578497 1.656973 1.601473 1.624296 1.415170 1.753512 1.510318 1.515635 1.534666 1.364512 1.412781 1.211267 1.028540 1.058891 1.213712 1.430449 1.278944 1.359475 1.278324 1.300336 1.192681 1.262443 1.331714 1.133473 1.279192 1.311086 1.278300 1.352985 1.348157 1.342086 1.407097 1.259466 1.763988 1.373270 1.134578 2.146720 1.635911 2.039369 1.384540 1.642983 1.589387 1.303984 1.272022 1.916391 1.296007 1.467641 1.328396 1.460527 1.497751 1.201275 1.420926 1.289802 1.373131 1.372958 1.470071 1.411215 1.414178 1.420951 1.631155 1.725802 1.510762 1.346661 1.435286 1.320632 1.247750 1.656808 1.561363 1.553647 1.520513 1.463074 1.268219 1.276587 1.545112 1.459398 1.470064 1.712379 1.488352 1.627553 1.385398 2.047288 1.662748 1.678248 1.741924 1.751723 1.696399 1.638608 2.132924 1.895175 2.107656 1.632745 2.046388 2.301605 2.282802 2.168043 2.126718 2.126496 2.309295 2.695741 2.102233 2.015224 2.014417 1.930430 1.995605 1.632197 2.098217 1.858103 1.948919 1.775188 2.065229 2.020079 2.183806 2.709607 1.934218 1.614185 2.056151 1.861941 2.385506 2.269698 2.234026 2.427653 2.240653 2.506109 2.860981 2.818815 2.922127 2.705692 2.832169 2.901787 2.900440 2.878745 2.989637 3.099810 3.137068 3.048738 3.013768 2.827903 2.776113 2.716144 2.619995 2.868469 2.782323 2.825394 2.762238 2.922787 2.801424 2.748005 2.925538 3.278589 2.961700 3.218367 2.939252 3.556372 3.294150 3.990600 57.410636 57.421282 57.409261 57.406561 57.415252 57.414913 57.414955 57.392011 57.382380 57.367478 57.379829 57.396023 57.381500 80.101840 80.047350 80.064029 6.643332441421D+02 PT1599.800S 2018-01-16T20:50:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C 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 -0.276596 -0.080263 0.000836 -0.163463 -0.138903 -0.187751 -0.320980 -0.533472 -0.467020 -0.465532 0.417554 -0.387300 -0.359119 -0.201264 -0.234286 -0.260565 0.275115 0.263715 0.256967 0.255953 0.258431 0.234063 0.237236 0.207921 0.211706 0.237683 0.279244 0.249676 0.230452 0.227261 0.232703 0.00000 -9.93906 -9.91702 -9.91488 -9.90807 -9.90761 -9.90613 -9.90568 -9.90473 -9.90071 -9.90063 -9.89975 -0.99413 -0.84654 -0.81071 -0.76655 -0.70517 -0.68257 -0.67674 -0.66007 -0.64524 -0.58388 -0.57631 -0.54084 -0.53336 -0.50569 -0.49999 -0.48151 -0.46694 -0.44753 -0.43924 -0.42272 -0.39821 -0.39300 -0.38782 -0.37592 -0.37435 -0.35271 -0.34969 -0.32688 -0.32039 -0.31741 -0.31572 -0.30569 -0.30520 -0.30067 -0.29474 -0.28754 -0.27392 -0.25236 -0.22639 -0.21632 -0.18090 -0.07570 -0.03720 -0.01794 0.06322 0.07369 0.07734 0.09257 0.09728 0.10150 0.10672 0.11014 0.11464 0.12151 0.13063 0.13507 0.13660 0.14261 0.14988 0.15971 0.16149 0.16701 0.17064 0.18436 0.18683 0.19574 0.20288 0.21609 0.22026 0.22504 0.24380 0.25465 0.26294 0.26803 0.27049 0.27568 0.28277 0.28744 0.29041 0.30654 0.31427 0.32030 0.33440 0.34700 0.35187 0.35815 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0.88717 0.83750 0.92105 0.15975 0.08125 0.22653 1.17438 0.81413 0.76848 0.30140 0.82167 0.94598 0.81254 -0.07429 -0.15467 0.18432 1.17433 0.81411 0.74951 0.54883 0.90465 0.94016 0.78417 0.04008 0.18566 0.23445 1.17432 0.81415 0.74849 0.52488 0.92856 0.90118 0.80376 0.07921 0.11124 0.26559 1.17443 0.81413 0.75587 0.52807 0.92127 0.92392 0.75579 0.05550 0.02912 0.24278 1.17442 0.81412 0.75467 0.53360 0.90785 0.93561 0.75931 -0.01212 0.12714 0.23530 1.17439 0.81420 0.75283 0.52961 0.92843 0.90431 0.77799 0.14287 -0.01060 0.24499 0.51787 0.21435 0.51579 0.22149 0.51650 0.22021 0.51517 0.22774 0.51340 0.22733 0.51409 0.25435 0.51520 0.25117 0.51565 0.27926 0.51545 0.27416 0.51529 0.25092 0.51156 0.20987 0.51785 0.24252 0.51591 0.25785 0.51627 0.26080 0.51579 0.25573 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 N N N C C C 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 -0.278341 -0.083719 -0.010668 -0.167236 -0.133957 -0.164463 -0.324324 -0.528797 -0.456527 -0.461345 0.406067 -0.375951 -0.351384 -0.200882 -0.229900 -0.259029 0.267782 0.262718 0.263291 0.257091 0.259267 0.231560 0.233627 0.205092 0.210385 0.233791 0.278572 0.239631 0.226240 0.222933 0.228479 0.00000 5.17837488e-01 1.52669052e+00 1.23130170e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3162 3.8805 0.0313 4.0977 -84.6942 -99.3498 -95.1040 4.4985 -1.3012 -3.0444 8.3551 -6.3004 -2.0547 4.4985 -1.3012 -3.0444 -31.0596 22.1360 35.1611 -28.0577 1.4468 23.2986 13.7492 -2.5901 20.0039 2.1265 -3596.3172 -1016.4908 -319.9654 -47.6271 -4.6485 -24.5765 -56.2322 22.8598 -30.3474 -774.6915 -732.7681 -220.9345 -17.6674 23.2404 -8.7328 0 -667.6864045 8.967E-9 4.484E-5 6.2118351,-4.68422,-1.5276151,3.3444928,-0.9674257,-2.2634199 C01 [X(C13H15N3)] 0.5178375 1.5266905 0.012313 @ -0.000085052 0.000070530 -0.000124605 -0.000052868 0.000053095 -0.000117460 -0.000057588 -0.000186304 0.000160334 -0.000040673 -0.000074149 -0.000024254 -0.000026902 -0.000007262 -0.000010427 0.000102759 0.000149350 0.000071808 0.000038978 0.000021170 0.000059948 0.000007403 0.000002096 -0.000030919 0.000011952 0.000031304 0.000003056 0.000030565 0.000017765 0.000007247 0.000095937 -0.000063865 0.000003819 -0.000006189 -0.000022765 -0.000003094 -0.000013487 -0.000004318 0.000000821 0.000008120 -0.000013977 0.000007236 -0.000012565 0.000017936 0.000010028 -0.000009409 0.000000533 0.000007321 0.000012670 0.000015056 0.000010954 0.000013177 -0.000002485 -0.000017459 -0.000009656 -0.000018188 -0.000004800 -0.000019635 0.000009664 -0.000003012 -0.000004860 -0.000010947 -0.000014865 0.000020383 0.000009824 -0.000008350 -0.000000018 0.000011320 0.000013192 -0.000013701 0.000008930 0.000000012 -0.000002935 0.000000199 -0.000012777 -0.000001738 0.000008630 0.000001722 0.000026516 -0.000012529 -0.000003106 -0.000000820 0.000006213 -0.000006317 0.000003662 -0.000015293 0.000001262 -0.000002229 0.000002381 0.000012012 -0.000011797 -0.000003912 0.000010673 198.15919999999994 AuxInfo=1/0/N:16,14,15,12,13,10,9,8,5,4,11,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.2,15.2/rA:31NN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s11;s12;s13;s14s15;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000242682 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,9,8,5,4,11,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.2,15.2/rA:31NN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s11;s12;s13;s14s15;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8178.inp" -scrdir="/scratch/" chk=000242682-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242682 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 14 14 14 12 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 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 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| 0.000468 0.000123 0.054456 0.018841 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.180851e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.3518310684 190 444 190 57 57 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 0 198.15919999999994 AuxInfo=1/0/N:16,14,15,12,13,10,9,8,5,4,11,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.2,15.2/rA:31NN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s11;s12;s13;s14s15;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248541 0.000000 1.416599 1.296893 0.000000 2.572121 3.462770 3.477290 0.000000 3.389165 2.561889 3.392746 2.290546 0.000000 1.485554 2.465153 2.408283 1.562634 2.460099 0.000000 2.353775 1.523918 2.317550 2.455731 1.555621 1.576302 0.000000 3.050750 3.069647 3.356399 1.556198 1.554990 2.421302 2.410422 0.000000 3.875120 4.342664 4.686729 1.559891 2.458240 2.501946 2.957451 2.419210 0.000000 4.289090 3.891863 4.646740 2.459198 1.559434 2.961227 2.506637 2.416240 1.577264 0.000000 1.412905 3.564211 2.458397 3.390193 4.704599 2.594897 3.745899 4.087899 4.757315 5.476075 0.000000 2.462769 4.144954 2.859209 4.666534 5.734421 3.873545 4.754555 5.088319 6.103898 6.703520 1.423616 0.000000 2.455474 4.698138 3.754505 3.498058 5.317136 3.020180 4.488437 4.598004 4.668735 5.733099 1.422149 2.457920 0.000000 3.743490 5.549291 4.266212 5.704482 7.030677 5.042771 6.083195 6.262513 7.120550 7.897247 2.448981 1.407753 2.821945 0.000000 3.743823 5.974880 4.910929 4.809688 6.702623 4.431551 5.883842 5.880144 5.952055 7.103895 2.453725 2.827830 1.411526 2.438210 0.000000 4.257066 6.342877 5.129620 5.779221 7.461710 5.283558 6.573655 6.614879 7.071417 8.085805 2.844188 2.458324 2.454838 1.416544 1.412576 0.000000 2.852583 4.253816 3.969455 1.100989 3.341988 2.247980 3.445705 2.271937 2.252687 3.453601 3.206710 4.454347 2.996871 5.280127 4.142271 5.166686 0.000000 4.159144 2.775580 3.814591 3.343274 1.100157 3.442967 2.227796 2.275276 3.458090 2.256557 5.511874 6.387074 6.271941 7.732707 7.643726 8.297824 4.349189 0.000000 2.138222 3.253052 3.169702 2.233641 3.267528 1.104948 2.272063 3.401412 2.702791 3.355170 2.888755 4.229874 2.945190 5.246938 4.292243 5.288160 2.731607 4.264933 0.000000 3.136452 2.131147 3.045581 3.282277 2.223433 2.280752 1.103058 3.395424 3.376622 2.724484 4.461357 5.465066 5.119849 6.768662 6.499376 7.226374 4.288606 2.692875 2.514370 0.000000 2.767449 2.777390 2.816668 2.241681 2.240018 2.717092 2.703500 1.103131 3.435611 3.433010 3.707572 4.454374 4.465097 5.647723 5.661957 6.178813 2.690402 2.688574 3.804909 3.788483 0.000000 4.094808 4.100977 4.413625 2.225554 2.226581 3.428256 3.419088 1.103558 2.682132 2.677613 5.007451 5.980669 5.377466 7.070557 6.578310 7.345311 2.684654 2.698190 4.319069 4.316026 1.794883 0.000000 4.733306 5.292186 5.585504 2.203428 3.212009 3.473890 3.977152 2.867966 1.104178 2.229080 5.474914 6.801354 5.238392 7.722944 6.406595 7.567109 2.512168 4.092783 3.689892 4.445226 3.897605 2.705151 0.000000 4.102073 4.759993 5.044938 2.225844 3.237908 2.674514 3.314882 3.388816 1.105635 2.246293 4.863701 6.271028 4.578162 7.207855 5.812649 7.028498 2.745381 4.248044 2.401370 3.468091 4.320012 3.771058 1.780292 0.000000 4.700096 4.124773 4.995392 3.245698 2.225129 3.325154 2.691530 3.388357 2.247226 1.104922 5.919829 7.157787 6.168752 8.366595 7.549345 8.552435 4.254089 2.739710 3.448329 2.440189 4.320640 3.766383 2.986802 2.425917 0.000000 5.239022 4.729407 5.529440 3.204560 2.201751 3.977956 3.476204 2.855174 2.228151 1.104437 6.402915 7.599054 6.638952 8.782061 7.977848 8.963625 4.073669 2.523957 4.423331 3.709981 3.884819 2.687896 2.375806 2.991152 1.780948 0.000000 2.685641 3.769729 2.496656 5.044065 5.690817 4.171044 4.703555 5.170051 6.489564 6.850272 2.175929 1.092562 3.443375 2.182928 3.920321 3.452828 5.009222 6.174851 4.675038 5.405249 4.397875 6.087946 7.240575 6.752902 7.287440 7.718939 0.000000 2.698856 4.806150 4.109465 2.952380 4.947718 2.674439 4.243126 4.303772 3.866141 5.082232 2.190807 3.454587 1.094455 3.916341 2.171058 3.440732 2.446020 5.987176 2.387124 4.797160 4.437752 5.014088 4.393869 3.644380 5.483473 5.972797 4.353226 0.000000 4.623313 6.197767 4.902901 6.685022 7.866367 6.001740 6.912997 7.105383 8.135550 8.835191 3.437755 2.163876 3.917828 1.095899 3.433596 2.180731 6.284549 8.482793 6.254443 7.593312 6.386498 7.900929 8.741580 8.261684 9.308044 9.705287 2.505106 5.012236 0.000000 4.621170 6.863771 5.878118 5.281202 7.334914 5.066425 6.594979 6.494076 6.238898 7.536456 3.442022 3.923757 2.168467 3.435389 1.095954 2.178985 4.512791 8.334415 4.780965 7.158296 6.406204 7.100011 6.574850 5.986782 7.962479 8.373398 5.016214 2.485542 4.345275 0.000000 5.351971 7.425585 6.198797 6.793510 8.538529 6.355083 7.665573 7.647541 8.053914 9.128308 3.939093 3.449457 3.447353 2.186186 2.182303 1.094906 6.110066 9.379707 6.311571 8.305183 7.203935 8.330023 8.490634 7.977148 9.598560 9.990831 4.358337 4.343739 2.518527 2.516857 0.000000 C13H15N3 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 0 198.15919999999994 AuxInfo=1/0/N:16,14,15,12,13,10,9,8,5,4,11,7,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.2,15.2/rA:31NN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5s6;s4s5;s4;s5s9;s1;s11;s11;s12;s13;s14s15;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2882105 0.3467740 0.2951557 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= 8001 NPrTT= 40851 LenC2= 7439 LenP2D= 25287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.418339681770 -667.405478899349 0.012860782421 -667.604602548005 -0.199123648656 -667.550207533278 0.054395014727 -667.673733779125 -0.123526245847 -667.684997421521 -0.011263642396 -667.686043815991 -0.001046394470 -667.686224525716 -0.000180709726 -667.686233044443 -0.000008518726 -667.686341045141 -0.000108000699 -667.686340740951 0.000000304190 -667.686341464839 -0.000000723888 -667.686341578452 -0.000000113613 -667.686341689260 -0.000000110808 -667.686341694939 -0.000000005679 -667.686341695086 -0.000000000147 -667.686341695134 -0.000000000048 -667.686341695128 0.000000000006 -667.686341695 18 6.643335299817e+02 -3.708029627762e+03 1.297657925017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.90D-15 1.04D-09 XBig12= 5.22D+02 1.68D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.90D-15 1.04D-09 XBig12= 2.24D+02 3.38D+00. 93 vectors produced by pass 2 Test12= 7.90D-15 1.04D-09 XBig12= 5.93D-01 6.44D-02. 93 vectors produced by pass 3 Test12= 7.90D-15 1.04D-09 XBig12= 3.22D-04 1.60D-03. 63 vectors produced by pass 4 Test12= 7.90D-15 1.04D-09 XBig12= 5.44D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 7.90D-15 1.04D-09 XBig12= 3.85D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 7.90D-15 1.04D-09 XBig12= 1.44D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.134 -15.090 150.382 10.763 7.182 94.935 410.850 -65.884 322.810 32.463 20.672 163.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1991.800S 2018-01-16T20:59:35.000+01:00 -14.07467 -14.05861 -14.02685 -9.95441 -9.95430 -9.93905 -9.91703 -9.91489 -9.90806 -9.90760 -9.90613 -9.90567 -9.90473 -9.90071 -9.90062 -9.89976 -0.99413 -0.84654 -0.81070 -0.76654 -0.70517 -0.68257 -0.67674 -0.66007 -0.64524 -0.58387 -0.57631 -0.54084 -0.53335 -0.50568 -0.50000 -0.48150 -0.46693 -0.44754 -0.43923 -0.42272 -0.39821 -0.39300 -0.38782 -0.37593 -0.37435 -0.35272 -0.34970 -0.32688 -0.32039 -0.31741 -0.31573 -0.30569 -0.30521 -0.30067 -0.29474 -0.28755 -0.27392 -0.25236 -0.22638 -0.21632 -0.18090 -0.07570 -0.03719 -0.01794 0.06328 0.07370 0.07733 0.09256 0.09728 0.10151 0.10672 0.11015 0.11465 0.12150 0.13063 0.13508 0.13660 0.14262 0.14988 0.15970 0.16148 0.16701 0.17064 0.18436 0.18683 0.19574 0.20288 0.21609 0.22026 0.22504 0.24379 0.25466 0.26293 0.26803 0.27050 0.27568 0.28277 0.28742 0.29040 0.30653 0.31428 0.32030 0.33441 0.34699 0.35187 0.35815 0.36278 0.36905 0.37447 0.38291 0.38918 0.39666 0.40089 0.40230 0.41456 0.41913 0.42242 0.42833 0.43373 0.43802 0.44020 0.45023 0.46549 0.47045 0.47851 0.48807 0.49322 0.51686 0.52453 0.53507 0.54925 0.55897 0.58525 0.59771 0.62006 0.62402 0.63400 0.64432 0.66223 0.67306 0.69623 0.72347 0.74690 0.76536 0.79028 0.84314 0.88771 0.90132 0.91576 0.92384 0.94274 0.96442 0.96930 0.98563 1.00432 1.01888 1.02356 1.05209 1.07463 1.08014 1.09449 1.10398 1.14889 1.16897 1.18876 1.19319 1.21250 1.24521 1.25696 1.30585 1.31799 1.32806 1.36054 1.41679 1.47527 1.48142 1.51188 1.62696 22.28511 22.44991 22.55347 22.55999 22.58001 22.58948 22.62547 22.63496 22.64939 22.66565 22.67432 22.68298 22.77339 31.34783 31.52468 31.57523 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 N N N C C C 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 -0.278316 -0.083599 -0.010700 -0.167112 -0.133789 -0.164132 -0.324716 -0.528934 -0.456688 -0.461379 0.405980 -0.375838 -0.351304 -0.200859 -0.229912 -0.259060 0.267832 0.262740 0.263178 0.257071 0.259297 0.231579 0.233626 0.205120 0.210369 0.233790 0.278530 0.239596 0.226218 0.222929 0.228484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.278316 -0.083599 -0.010700 0.100720 0.128950 0.099047 -0.067646 -0.038058 -0.017942 -0.017220 0.405980 -0.097308 -0.111708 0.025359 -0.006984 -0.030576 0.00000 -5.74051573e-01 -1.50063017e+00 -1.35760667e-01 2.26133802e+02 -1.50902462e+01 1.50381630e+02 1.07629053e+01 7.18227883e+00 9.49348877e+01 -14.3569 -1.7437 0.0005 0.0006 0.0006 14.4553 45.1811 68.5687 94.9070 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 44.9080 68.5318 94.8699 144.8654 206.6651 231.9100 260.0407 285.3951 345.4302 372.1000 408.1876 449.8919 475.9975 507.2340 539.7596 579.1694 613.6669 668.8274 695.2891 741.9365 753.6737 758.0903 795.5083 830.6716 836.0199 850.6323 865.9647 869.4609 875.9171 885.9291 900.6953 925.6840 950.8014 961.6678 965.4213 968.1023 979.2308 982.8383 989.9578 1009.6306 1026.5749 1041.4906 1049.5613 1054.7038 1092.8377 1106.9977 1121.3625 1154.9750 1171.6893 1187.0375 1188.5765 1199.9773 1209.9909 1235.1487 1252.7052 1263.8218 1276.3399 1285.3285 1296.7315 1302.8954 1318.4692 1325.7194 1349.4641 1379.2219 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108.619 0.000 0.000 0.000 0.889 2.981 41.974 0.889 2.981 32.167 167.081 44.999 34.479 1 0.595 1.979 5.030 2 0.598 1.969 4.195 3 0.603 1.953 3.557 4 0.616 1.908 2.739 5 0.641 1.830 2.073 6 0.653 1.792 1.864 7 0.668 1.746 1.662 8 0.683 1.701 1.501 9 0.724 1.585 1.187 10 0.744 1.529 1.071 11 0.773 1.452 0.933 12 0.809 1.361 0.796 13 0.833 1.303 0.721 14 0.862 1.234 0.640 15 0.895 1.162 0.566 16 0.936 1.076 0.487 17 0.973 1.003 0.427 0.584752e+18 17.766972 40.909964 0.200048e+04 3.301133 7.601140 0.100000e+01 0.000000 0.000000 0.122296e+09 8.087412 18.621954 0.239016e+07 6.378427 14.686870 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4591 -3.8142 -0.3451 4.0983 -84.6151 -100.3547 -94.6839 3.4559 1.4166 1.8579 8.6028 -7.1368 -1.4660 3.4559 1.4166 1.8579 8.1684 -35.9921 -3.3030 17.3796 -3.6136 10.7311 -21.4046 1.8894 1.7909 7.0290 -3591.2627 -1035.1230 -304.6440 -3.0881 35.6142 26.8568 15.2858 4.3483 -3.1186 -772.3702 -729.1357 -212.3923 12.6885 -8.5610 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