Gaussian 09 GINC-KIMIK2124 CBGUSER 000072998 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.18910319999986 0 1 AuxInfo=1/0/N:15,16,14,13,12,17,18,19,20,8,11,21,9,7,10,6,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:37FO1NNNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s3;s7;s2s4s9;s8;s7;s9;s12;s5;s13s14;s11;s11;s17;s18;s1s19s20;s6;s8;s8;s4;s5;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10865.inp" -scrdir="/scratch/" chk=000072998.chk nprocshared=8 mem=31GB #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 000072998 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 19 16 14 14 14 12 12 12 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 1 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 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 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 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 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 10 6 7 8 6 10 25 6 15 26 22 9 12 11 23 24 10 13 17 18 14 27 16 28 16 29 30 31 32 33 19 34 20 35 21 36 21 37 1.3392 1.2264 1.4678 1.3938 1.4552 1.4563 1.379 1.0156 1.4689 1.4523 1.0191 1.098 1.4105 1.4063 1.4996 1.0961 1.0983 1.4825 1.4019 1.3906 1.3908 1.3988 1.0861 1.3908 1.0866 1.3899 1.0863 1.095 1.0955 1.0955 1.0859 1.3948 1.0864 1.3949 1.0857 1.3949 1.0861 1.395 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 6 6 7 6 6 10 6 6 15 3 3 3 4 4 5 3 3 9 3 3 3 11 11 23 7 7 10 2 2 4 8 8 17 7 7 14 9 9 16 12 12 16 5 5 5 30 30 31 13 13 14 11 11 19 11 11 20 17 17 21 18 18 21 1 1 19 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 10 25 25 15 26 26 4 5 22 5 22 22 9 12 12 11 23 24 23 24 24 10 13 13 4 9 9 17 18 18 14 27 27 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 116.8967 117.8575 121.4081 123.4556 118.485 117.697 110.507 109.1965 109.3464 109.6508 121.3335 106.4755 106.6478 104.3816 107.1077 120.2048 122.9201 116.8638 109.0031 111.9847 110.3953 112.8553 106.9703 105.4649 119.4565 121.7183 118.76 123.6371 121.1976 115.1438 119.7129 119.6873 120.5998 121.6064 121.846 116.5466 119.8477 121.3236 118.8277 120.2283 119.8169 119.9548 113.219 112.3209 108.4005 109.7127 106.2148 106.5614 119.7247 120.138 120.1353 119.6975 120.8954 119.407 119.7056 122.6649 117.6121 120.0117 120.0174 119.9709 119.9949 120.0567 119.9476 119.9943 120.0152 119.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 6 7 7 7 10 10 10 25 25 25 6 6 25 25 15 15 15 26 26 26 6 6 6 26 26 26 3 3 12 12 3 3 9 9 3 3 23 23 24 24 7 7 13 13 7 7 10 10 8 8 18 18 8 8 17 17 7 7 27 27 9 9 28 28 12 12 29 29 11 11 34 34 11 11 35 35 17 17 36 36 18 18 37 37 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 15 15 15 15 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 22 4 5 22 9 12 9 12 11 23 24 11 23 24 3 5 22 3 5 22 2 9 2 9 3 4 22 3 4 22 30 31 32 30 31 32 10 13 10 13 14 27 14 27 17 18 17 18 17 18 2 4 2 4 16 28 16 28 19 34 19 34 20 35 20 35 16 29 16 29 14 33 14 33 13 33 13 33 21 36 21 36 21 37 21 37 1 20 1 20 1 19 1 19 -44.1764 80.8213 -156.5497 157.5388 -77.4634 45.1655 26.1203 -155.1363 -176.4164 2.327 -121.467 112.9387 -4.2481 81.2772 -44.3171 -161.5039 38.2283 -94.8589 151.9596 -148.8524 78.0604 -35.1211 169.7507 -11.9189 -3.2206 175.1098 -177.4531 -51.0844 60.2176 -57.1391 69.2296 -179.4684 73.705 -51.2467 -168.7185 -46.5192 -171.471 71.0573 2.7821 179.8075 -176.0355 0.9899 -179.9445 0.4489 -1.1619 179.2316 -149.9907 30.0006 -24.9029 155.0884 90.6386 -89.3701 168.0681 -10.3069 -9.0456 172.5795 -0.1675 -179.7978 176.8779 -2.7523 179.9951 -0.069 0.0039 179.9397 -179.9904 1.5665 0.0008 -178.4423 0.5154 -179.5972 -179.8583 0.0292 -0.5262 179.9875 179.1132 -0.3731 0.3579 179.8442 -179.5294 -0.0431 -0.0135 179.9805 -179.9503 0.0436 0.0042 -179.6694 178.5251 -1.1485 179.9648 0.0185 -0.0291 -179.9755 -179.9601 -0.0138 -0.2862 179.6601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11200 LenP2D= 36311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00308 0.00745 0.00822 0.00970 0.01135 0.01299 0.01458 0.01623 0.01705 0.01756 0.01937 0.02031 0.02055 0.02090 0.02138 0.02156 0.02157 0.02161 0.02163 0.02167 0.02172 0.02184 0.02187 0.02195 0.02208 0.02218 0.04124 0.04817 0.06221 0.06550 0.06652 0.06850 0.07125 0.07674 0.10398 0.12366 0.13531 0.15029 0.15338 0.15940 0.15978 0.15994 0.15998 0.15999 0.16000 0.16000 0.16018 0.16037 0.16150 0.17055 0.19156 0.21386 0.21996 0.22064 0.22464 0.22573 0.23078 0.23311 0.24119 0.24557 0.24761 0.24986 0.25000 0.25056 0.25816 0.32080 0.33207 0.33848 0.33942 0.34046 0.34165 0.34191 0.34343 0.35026 0.35188 0.35223 0.35235 0.35270 0.35283 0.35302 0.35308 0.36005 0.36601 0.37628 0.37887 0.40035 0.41597 0.41843 0.42335 0.42552 0.43587 0.44656 0.45136 0.45525 0.45585 0.46305 0.46405 0.46495 0.46798 0.47025 0.48000 0.48189 0.51264 0.89068 RFO step: Lambda=-1.02109770D-08. 1 2 0.00060055 0.00000019 0.00000037 0.00000035 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 R35 R36 R37 R38 R39 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 A66 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 2.66599 2.40249 2.77900 2.65697 2.77940 2.80039 2.64157 1.93352 2.78725 2.79109 1.94465 2.09514 2.71012 2.69501 2.89445 2.09590 2.08919 2.80455 2.67346 2.67968 2.67524 2.66088 2.06528 2.65793 2.06992 2.67915 2.07137 2.10430 2.09093 2.08480 2.06788 2.66814 2.07330 2.66949 2.06924 2.65625 2.06704 2.65429 2.06711 2.10291 2.01904 2.11867 2.18484 2.05181 2.01661 2.02929 1.95294 1.98204 1.90707 1.91776 1.90488 2.02241 1.86205 1.84539 2.09542 2.12276 2.06490 2.00000 1.92840 1.86167 1.91384 1.91795 1.83405 2.10154 2.10098 2.07847 2.11458 2.17403 1.99349 2.08318 2.12194 2.07745 2.09923 2.10336 2.08044 2.11060 2.04447 2.12794 2.11651 2.07486 2.09181 2.00049 1.90698 1.90900 1.88631 1.88363 1.87326 2.07346 2.10658 2.10299 2.11314 2.09137 2.07867 2.10989 2.08171 2.09148 2.05993 2.12690 2.09634 2.06395 2.12373 2.09550 2.06920 2.07201 2.14196 -0.59342 1.64357 -2.62352 2.85319 -1.19300 0.82310 0.28150 -2.87608 3.10047 -0.05711 -2.07025 2.04062 0.05629 1.37935 -0.79296 -2.77729 0.63550 -1.54170 2.69266 -2.77892 1.32707 -0.72175 2.87447 -0.31503 0.00082 3.09451 2.95710 -1.15441 0.90366 -1.00915 1.16253 -3.06259 1.14565 -0.97400 -3.01986 -1.15792 3.00561 0.95976 0.09129 -3.12228 -3.03484 0.03478 3.12247 -0.03808 -0.03484 3.08780 -2.83702 0.34240 -0.65701 2.52241 1.35063 -1.75314 3.01180 -0.08001 -0.05875 3.13264 -0.00776 -3.12949 3.06280 -0.05892 -3.09449 0.04592 0.01025 -3.13253 3.09656 -0.06087 -0.00732 3.11843 0.00808 -3.13758 -3.11480 0.02272 -0.01951 3.14051 3.10126 -0.02191 0.01948 -3.14050 -3.11800 0.00521 -0.00502 -3.14100 3.13775 0.00177 -0.00067 3.13525 -3.12633 0.00958 -3.13905 -0.00336 -0.00296 3.13273 -3.14134 0.00617 0.00584 -3.12984 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00023 0.00021 0.00005 0.00003 -0.00004 -0.00003 0.00015 0.00015 -0.00004 -0.00005 -0.00002 -0.00003 0.00006 0.00006 0.00004 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00010 0.00010 0.00009 0.00010 -0.00008 -0.00008 -0.00006 -0.00007 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00004 2.66607 2.40244 2.77910 2.65704 2.77946 2.80041 2.64162 1.93354 2.78718 2.79107 1.94465 2.09511 2.71010 2.69504 2.89451 2.09590 2.08917 2.80459 2.67346 2.67968 2.67523 2.66088 2.06528 2.65794 2.06992 2.67916 2.07138 2.10431 2.09093 2.08482 2.06789 2.66816 2.07330 2.66951 2.06923 2.65625 2.06704 2.65428 2.06711 2.10279 2.01894 2.11861 2.18477 2.05175 2.01656 2.02927 1.95295 1.98204 1.90699 1.91790 1.90481 2.02240 1.86207 1.84540 2.09539 2.12280 2.06489 1.99997 1.92843 1.86166 1.91382 1.91796 1.83408 2.10158 2.10098 2.07843 2.11456 2.17406 1.99347 2.08317 2.12195 2.07746 2.09924 2.10337 2.08042 2.11060 2.04447 2.12794 2.11649 2.07488 2.09181 2.00051 1.90695 1.90906 1.88629 1.88362 1.87324 2.07346 2.10660 2.10297 2.11315 2.09136 2.07867 2.10988 2.08170 2.09150 2.05991 2.12691 2.09636 2.06394 2.12374 2.09550 2.06919 2.07199 2.14199 -0.59404 1.64298 -2.62407 2.85360 -1.19256 0.82356 0.28221 -2.87565 3.10009 -0.05777 -2.07121 2.03968 0.05531 1.37944 -0.79286 -2.77723 0.63585 -1.54145 2.69290 -2.77937 1.32651 -0.72232 2.87428 -0.31520 0.00143 3.09513 2.95685 -1.15466 0.90343 -1.00941 1.16226 -3.06283 1.14635 -0.97326 -3.01911 -1.15721 3.00637 0.96052 0.09079 -3.12259 -3.03506 0.03474 3.12281 -0.03778 -0.03478 3.08782 -2.83709 0.34231 -0.65707 2.52233 1.35059 -1.75319 3.01203 -0.07979 -0.05869 3.13267 -0.00780 -3.12952 3.06295 -0.05878 -3.09453 0.04587 0.01022 -3.13256 3.09663 -0.06081 -0.00728 3.11847 0.00809 -3.13760 -3.11476 0.02274 -0.01941 3.14061 3.10135 -0.02182 0.01940 -3.14058 -3.11807 0.00514 -0.00504 -3.14101 3.13773 0.00177 -0.00068 3.13523 -3.12634 0.00957 -3.13905 -0.00330 -0.00298 3.13277 -3.14131 0.00613 0.00586 -3.12988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.002334 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.684357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 10 6 7 8 6 10 25 6 15 26 22 9 12 11 23 24 10 13 17 18 14 27 16 28 16 29 30 31 32 33 19 34 20 35 21 36 21 37 1.4108 1.2713 1.4706 1.406 1.4708 1.4819 1.3979 1.0232 1.475 1.477 1.0291 1.1087 1.4341 1.4261 1.5317 1.1091 1.1055 1.4841 1.4147 1.418 1.4157 1.4081 1.0929 1.4065 1.0954 1.4177 1.0961 1.1135 1.1065 1.1032 1.0943 1.4119 1.0971 1.4126 1.095 1.4056 1.0938 1.4046 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 6 6 7 6 6 10 6 6 15 3 3 3 4 4 5 3 3 9 3 3 3 11 11 23 7 7 10 2 2 4 8 8 17 7 7 14 9 9 16 12 12 16 5 5 5 30 30 31 13 13 14 11 11 19 11 11 20 17 17 21 18 18 21 1 1 19 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 10 25 25 15 26 26 4 5 22 5 22 22 9 12 12 11 23 24 23 24 24 10 13 13 4 9 9 17 18 18 14 27 27 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 120.4879 115.6827 121.3909 125.182 117.5603 115.5434 116.2697 111.895 113.5625 109.2669 109.8798 109.1419 115.8758 106.6875 105.7332 120.0587 121.6252 118.3099 114.5917 110.489 106.6658 109.6548 109.8906 105.0836 120.4091 120.3771 119.0874 121.1564 124.563 114.2183 119.3576 121.5784 119.0292 120.2769 120.5139 119.2004 120.9283 117.1394 121.9221 121.2668 118.8806 119.8521 114.6194 109.2622 109.3776 108.0778 107.9238 107.3296 118.8007 120.6983 120.4925 121.0743 119.8265 119.0992 120.8878 119.2732 119.8329 118.0252 121.8626 120.1114 118.2555 121.6806 120.0631 118.5566 118.7173 122.7253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 8 8 6 6 6 7 7 7 10 10 10 25 25 25 6 6 25 25 15 15 15 26 26 26 6 6 6 26 26 26 3 3 12 12 3 3 9 9 3 3 23 23 24 24 7 7 13 13 7 7 10 10 8 8 18 18 8 8 17 17 7 7 27 27 9 9 28 28 12 12 29 29 11 11 34 34 11 11 35 35 17 17 36 36 18 18 37 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 15 15 15 15 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 22 4 5 22 9 12 9 12 11 23 24 11 23 24 3 5 22 3 5 22 2 9 2 9 3 4 22 3 4 22 30 31 32 30 31 32 10 13 10 13 14 27 14 27 17 18 17 18 17 18 2 4 2 4 16 28 16 28 19 34 19 34 20 35 20 35 16 29 16 29 14 33 14 33 13 33 13 33 21 36 21 36 21 37 21 37 1 20 1 20 1 19 1 -34.0007 94.1699 -150.3165 163.4758 -68.3536 47.16 16.1286 -164.7874 177.6439 -3.2722 -118.6167 116.9187 3.2252 79.0311 -45.4334 -159.127 36.4112 -88.3327 154.2782 -159.2204 76.0356 -41.3534 164.695 -18.0501 0.0472 177.3021 169.4294 -66.1427 51.7758 -57.82 66.6079 -175.4736 65.641 -55.8063 -173.0251 -66.3438 172.2089 54.9902 5.2303 -178.8932 -173.8837 1.9927 178.9044 -2.1817 -1.9961 176.9177 -162.5491 19.6184 -37.644 144.5234 77.3853 -100.4472 172.5633 -4.584 -3.3659 179.4868 -0.4448 -179.3066 175.4858 -3.3761 -177.3011 2.6312 0.5871 -179.4806 177.42 -3.4874 -0.4195 178.6731 0.4631 -179.7703 -178.4649 1.3017 -1.1177 179.9378 177.6889 -1.2555 1.116 -179.9373 -178.6484 0.2983 -0.2874 -179.9661 179.7799 0.1011 -0.0382 179.6364 -179.1258 0.5489 -179.8541 -0.1923 -0.1695 179.4923 -179.9854 0.3533 0.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 269.18910319999986 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7.167518 6.922263 8.470180 8.262422 8.920090 3.628651 5.076141 4.214258 4.157376 2.434899 6.690115 7.147614 8.339076 1.792554 1.780060 0.000000 9.313695 4.970129 5.363082 5.851627 6.774719 6.224727 3.957291 6.267399 3.448232 4.676015 6.698798 3.452274 2.178813 2.186752 8.019837 1.094276 7.563386 6.684120 8.333057 7.532674 8.293063 7.176030 6.093960 7.224574 6.708867 6.166315 4.341529 2.544459 2.518636 8.012726 8.739352 8.561397 0.000000 4.585722 8.269770 4.152433 6.455041 5.527796 5.196642 4.816838 2.742033 6.242137 7.011105 2.182229 4.472416 7.147058 5.676716 6.675038 6.924320 1.097143 3.438099 2.168857 3.926242 3.410062 5.117860 2.516711 3.015604 7.221364 5.822930 3.515649 8.198237 5.812563 7.599081 6.555369 7.015247 7.853683 0.000000 4.593306 5.086941 2.550230 3.613345 4.608367 3.258353 3.070167 2.776139 3.831769 4.079694 2.172354 3.645044 4.877254 4.726101 5.642840 5.273912 3.432634 1.094994 3.928803 2.175672 3.414624 3.090985 3.720573 3.342565 4.223990 5.089505 3.672394 5.634174 5.430071 6.030778 5.495185 6.559038 6.260359 4.340949 0.000000 2.645047 9.777131 5.957238 8.080625 7.677341 7.025264 6.499628 4.741113 7.839665 8.595986 3.464096 6.033720 8.631411 7.043474 8.771144 8.300224 2.195565 3.927516 1.093829 3.448477 2.171392 6.755530 4.819190 5.071840 8.779729 8.072597 5.087383 9.656780 7.007779 9.622476 8.487547 9.250118 9.130077 2.523075 5.022384 0.000000 2.646439 7.295210 4.981503 6.064947 7.050524 5.748312 5.343515 4.764975 6.106499 6.441857 3.459673 5.455822 6.880259 6.310058 8.019564 6.991703 3.922736 2.194345 3.448327 1.093870 2.169977 5.390497 5.547636 5.275945 6.548297 7.567523 5.202283 7.611558 6.700584 8.445713 7.703119 8.914711 7.810689 5.019808 2.531932 4.336186 0.000000 0.4532673 0.1878028 0.1588143 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11108 LenP2D= 35792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -957.024936667635 -956.970526888219 0.054409779416 -957.248044121483 -0.277517233264 -957.301874899342 -0.053830777859 -957.383381136692 -0.081506237350 -957.387790529496 -0.004409392805 -957.388614115695 -0.000823586199 -957.388748767249 -0.000134651554 -957.388761105577 -0.000012338328 -957.388787421092 -0.000026315515 -957.388787400990 0.000000020103 -957.388787756278 -0.000000355288 -957.388787945753 -0.000000189475 -957.388787990500 -0.000000044747 -957.388787994179 -0.000000003680 -957.388787994285 -0.000000000106 -957.388787994312 -0.000000000027 -957.388787994337 -0.000000000025 -957.388787994 18 9.540962446840e+02 -5.526649843960e+03 1.969054908677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 4160749568 MDV= 3728268959 LenX= 3728268959 LenY= 3728209954 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84953258e-01 1.01777357e+00 1.34698707e+00 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 9 8 7 7 7 6 6 6 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 1 0.042760697 -0.012590073 -0.024644965 -0.042047352 -0.006545872 -0.050934926 -0.029992128 0.019314505 0.012404452 0.009701729 -0.014158436 -0.022162009 0.022579052 -0.008118012 0.021956010 0.006857527 0.010336462 -0.018833170 0.003115455 -0.010393177 0.006230449 -0.002411465 0.006816306 -0.003157612 -0.008266042 0.010584916 -0.006629658 0.026943004 -0.002409738 0.032826592 -0.009085576 -0.002291531 0.013158281 0.012864813 -0.004446361 0.012272326 -0.002556551 -0.002100963 -0.000678077 0.008163236 0.002106042 0.005537213 -0.014848055 0.013997045 0.010890369 -0.009093139 -0.014957368 -0.003669366 0.007693145 -0.002021161 0.002008928 0.005788310 0.002835041 -0.013289899 0.015410650 -0.003981667 0.007705278 0.003039619 0.000528374 -0.014176976 -0.037604818 0.010572255 0.022061038 0.004657460 0.007814478 0.005338419 0.001301888 -0.003882830 0.005939896 -0.008024497 0.005571118 0.000562833 -0.001894650 0.001651684 -0.004011405 -0.003748941 -0.008118657 0.009186373 0.004878073 0.004194889 0.001965396 -0.003458215 0.005862456 -0.005597358 0.003385274 -0.003536060 0.004051082 -0.005711648 -0.000420657 -0.010056807 0.005476305 0.002771169 -0.002883059 -0.002832427 0.004687099 0.004351153 -0.002563778 -0.005815113 -0.000446244 -0.000928318 -0.000544485 0.006379365 -0.007481003 -0.000685486 0.001101888 0.006245042 -0.002203592 0.001581547 0.001687324 -0.000422597 -0.006337359 0.050934926 0.012904429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.421897061234 -957.421910157036 -0.000013095801 -957.421910099015 0.000000058021 -957.421910216355 -0.000000117340 -957.421910223521 -0.000000007166 -957.421910225474 -0.000000001954 -957.421910225642 -0.000000000167 -957.421910225645 -0.000000000004 -957.421910225635 0.000000000011 -957.421910226 9 9.527357543245e+02 -5.456816854509e+03 1.935015354637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 4160749568 MDV= 3728268959 LenX= 3728268959 LenY= 3728209954 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.274900 -18.727868 -14.041682 -14.027559 -14.004780 -10.023307 -10.000229 -9.994623 -9.962711 -9.952933 -9.933767 -9.930668 -9.926241 -9.925917 -9.924021 -9.921629 -9.915060 -9.913651 -9.908525 -9.907248 -9.901593 -1.102729 -0.945735 -0.913019 -0.845921 -0.817664 -0.798292 -0.776502 -0.717013 -0.697540 -0.695404 -0.687361 -0.653513 -0.623771 -0.603255 -0.594562 -0.575834 -0.555000 -0.531305 -0.509138 -0.507525 -0.494124 -0.486193 -0.461610 -0.445435 -0.444273 -0.433956 -0.426416 -0.406822 -0.402219 -0.400818 -0.398903 -0.393593 -0.390750 -0.388202 -0.379998 -0.370164 -0.368601 -0.353274 -0.348695 -0.344171 -0.341868 -0.327475 -0.322083 -0.314959 -0.307980 -0.304450 -0.270860 -0.245655 -0.236677 -0.228254 -0.224211 -0.203330 -0.196120 -0.184335 -0.070660 -0.057249 -0.046567 -0.029879 0.015183 0.043792 0.044520 0.058256 0.065020 0.079277 0.082569 0.095486 0.102138 0.105146 0.109212 0.112240 0.121691 0.131429 0.134183 0.136504 0.142012 0.148708 0.150734 0.153585 0.160089 0.164668 0.169423 0.171779 0.186177 0.194734 0.196907 0.206200 0.210651 0.217731 0.223394 0.245013 0.249010 0.254356 0.257563 0.270724 0.275072 0.279782 0.285161 0.287046 0.292794 0.295540 0.301034 0.302883 0.318143 0.325325 0.328868 0.334826 0.338782 0.343964 0.348852 0.351916 0.354970 0.360726 0.366761 0.377693 0.379532 0.383231 0.385670 0.391649 0.400484 0.409853 0.413766 0.414782 0.417373 0.423751 0.440293 0.442808 0.446627 0.457367 0.465300 0.479729 0.491559 0.504186 0.512095 0.526842 0.527333 0.538263 0.548275 0.565234 0.584581 0.600365 0.610414 0.620131 0.621135 0.626614 0.634928 0.640544 0.668183 0.693208 0.697244 0.707819 0.721397 0.730951 0.756753 0.785898 0.797807 0.808423 0.822608 0.854566 0.871080 0.873804 0.884509 0.892638 0.898782 0.905918 0.917866 0.930912 0.938598 0.945255 0.961701 0.963771 0.971885 0.989251 1.001037 1.011311 1.017820 1.030222 1.051072 1.068662 1.071786 1.096040 1.100295 1.117751 1.134185 1.154665 1.167792 1.201283 1.202139 1.210994 1.241067 1.247866 1.309151 1.357811 1.392291 1.447789 1.457604 1.488863 1.519231 1.586421 1.719471 1.928106 22.268814 22.308567 22.479445 22.488318 22.513602 22.554984 22.561939 22.580971 22.594724 22.603595 22.650285 22.673618 22.680560 22.707187 22.760007 22.783515 31.470080 31.502909 31.560584 41.573154 52.988613 37.167979 29.117795 22.045887 22.044579 22.048233 15.961726 15.956494 15.957687 15.955233 15.957042 15.958582 15.955247 15.954737 15.954936 15.954508 15.954648 15.952425 15.955855 15.954310 15.954388 15.955698 3.672013 2.245518 2.004150 1.898621 2.031853 1.565186 1.567001 1.666494 1.619900 1.689855 1.615792 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13099 0.86133 1.02561 0.91683 1.15297 1.38597 1.37736 0.37408 0.50409 0.47763 1.13252 0.85920 0.97150 0.86115 1.02701 1.29384 1.05516 0.29702 0.45957 0.32215 1.15908 0.83112 0.80453 0.74524 1.01093 0.93872 1.14912 0.19733 0.01259 0.33659 1.15919 0.83109 0.82289 0.72741 1.09806 0.97613 1.03493 0.30971 0.14638 0.25594 1.15935 0.83102 0.83545 0.71477 1.08005 0.93878 1.03448 0.29179 0.08044 0.28101 1.17447 0.81411 0.74176 0.59901 0.84189 0.87711 0.80840 0.13203 0.13659 0.12033 1.17439 0.81386 0.76339 0.34414 0.88276 0.84171 0.84826 -0.03084 -0.05421 0.09061 1.17426 0.81415 0.72762 0.70352 0.81489 0.95515 0.88865 0.05879 0.24116 0.17532 1.17425 0.81391 0.74519 0.45726 0.87243 0.91649 0.85343 -0.00956 -0.03384 0.10468 1.17452 0.81395 0.78843 0.22503 0.81036 0.86351 0.82222 0.11496 0.14644 0.14340 1.17440 0.81399 0.75550 0.39402 0.89483 0.77857 0.91058 -0.13656 0.19846 -0.25449 1.17431 0.81409 0.74754 0.52351 0.89748 0.90369 0.83772 0.18747 0.02088 0.24162 1.17440 0.81399 0.75554 0.57057 0.88193 0.90641 0.81679 0.18867 0.04840 0.18055 1.17444 0.81409 0.75751 0.53920 0.86627 0.92113 0.80718 0.08550 0.08243 0.18094 1.17427 0.81445 0.73249 0.69253 0.91381 0.82063 0.94758 0.19163 0.11138 0.23749 1.17436 0.81418 0.74969 0.53574 0.86422 0.93092 0.82570 0.07883 0.14269 0.14828 1.17438 0.81408 0.74964 0.55835 0.90688 0.77270 0.93544 0.03148 0.24230 0.19476 1.17438 0.81402 0.75195 0.56025 0.93310 0.76132 0.91852 0.11117 0.22464 0.08956 1.17435 0.81414 0.75026 0.54362 0.93983 0.78598 0.90414 0.13836 0.24485 0.07049 1.17435 0.81412 0.75039 0.54751 0.90354 0.78550 0.94088 0.04686 0.25011 0.16320 1.17454 0.81399 0.78173 0.32892 0.72488 0.83251 0.92469 -0.00085 0.18769 -0.08604 0.51799 0.22727 0.51211 0.25135 0.50962 0.22188 0.49153 0.18746 0.50075 0.21403 0.51650 0.23596 0.50992 0.21831 0.51598 0.25786 0.51110 0.27579 0.51186 0.26331 0.51164 0.24795 0.51538 0.25234 0.51514 0.24789 0.51261 0.22147 0.50975 0.23440 0.50939 0.23315 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 33 34 35 36 37 F O N N N C C C 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 H -0.206860 -0.279110 -0.185255 -0.361709 -0.247148 -0.245715 0.325935 -0.553500 0.105754 0.097175 0.470704 -0.348307 -0.337234 -0.228690 -0.636255 -0.264620 -0.380015 -0.338909 -0.366034 -0.376461 0.317938 0.254746 0.236535 0.268502 0.321003 0.285214 0.247538 0.271772 0.226167 0.213113 0.224838 0.240409 0.232279 0.236970 0.265923 0.255853 0.257455 0.00000 1.63847556e-01 1.23346784e+00 1.50433760e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4165 3.1352 3.8236 4.9622 -145.2899 -109.0551 -122.7646 -7.3551 -3.9114 -3.6239 -19.5867 16.6481 2.9386 -7.3551 -3.9114 -3.6239 4.7935 -13.8847 10.3967 -34.1597 26.1173 86.9989 55.5378 6.3991 -2.7378 3.6853 -6563.3732 -2073.0143 -941.3450 -114.6278 -100.1889 -83.9437 -105.2423 -182.0193 -68.4278 -1249.7033 -1171.9841 -536.6768 -1.7733 -16.2293 -58.4976 0 -957.4219102 3.457E-9 1.044E-5 -14.562244,12.3774475,2.1847965,-5.4683665,-2.9079932,-2.6942813 C01 [X(C16H16F1N3O1)] 0.1638476 1.2334678 1.5043376 @ 0.000002311 -0.000000306 -0.000002168 0.000016575 0.000010626 0.000012103 0.000022602 0.000008621 -0.000046489 0.000022012 -0.000007184 -0.000028568 0.000002066 -0.000002338 -0.000008113 -0.000005003 0.000021405 0.000044371 -0.000020567 -0.000020622 0.000023495 -0.000004596 0.000007993 0.000013644 0.000016345 0.000003831 0.000000925 -0.000038298 -0.000014388 -0.000011724 -0.000001524 -0.000002726 -0.000007517 0.000002663 -0.000001028 -0.000001509 -0.000006494 0.000005891 -0.000004369 -0.000002461 -0.000004671 -0.000002007 0.000002574 0.000004331 0.000008512 0.000003568 -0.000003794 0.000001138 0.000003125 -0.000001044 0.000000087 -0.000002969 -0.000001217 -0.000000280 0.000002771 0.000000467 0.000001144 0.000006276 -0.000000535 -0.000000170 -0.000000631 -0.000006019 -0.000006234 -0.000002937 -0.000001420 0.000004634 -0.000000314 -0.000001125 0.000000881 -0.000001339 -0.000004450 0.000003488 -0.000012778 0.000012748 0.000010954 -0.000000284 0.000001282 -0.000003980 -0.000001400 -0.000004357 -0.000002661 -0.000000765 0.000002087 -0.000000988 -0.000000755 -0.000002346 -0.000001825 -0.000002974 0.000003239 0.000003606 0.000000912 -0.000002629 0.000000160 0.000001871 0.000002132 0.000004449 -0.000000303 -0.000000900 -0.000004034 0.000001585 -0.000001840 0.000000357 -0.000000768 0.000002033 0.000001705 0.000001268 -0.000002708 -0.000000744 -0.000001365 0.000000962 -0.000002271 269.18910319999986 AuxInfo=1/0/N:15,16,14,13,12,17,18,19,20,8,11,21,9,7,10,6,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:37FO1NNNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s3;s7;s2s4s9;s8;s7;s9;s12;s5;s13s14;s11;s11;s17;s18;s1s19s20;s6;s8;s8;s4;s5;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000072998 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16FN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.18910319999986 0 1 AuxInfo=1/0/N:15,16,14,13,12,17,18,19,20,8,11,21,9,7,10,6,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:37FO1NNNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s3;s7;s2s4s9;s8;s7;s9;s12;s5;s13s14;s11;s11;s17;s18;s1s19s20;s6;s8;s8;s4;s5;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12488.inp" -scrdir="/scratch/" chk=000072998-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072998 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 19 16 14 14 14 12 12 12 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 1 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 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 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 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| 0.000153 0.000040 0.122438 0.028436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.296210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.6437972560 242 568 242 75 75 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 37 37 37 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 0 0 0 0 0 269.18910319999986 AuxInfo=1/0/N:15,16,14,13,12,17,18,19,20,8,11,21,9,7,10,6,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:37FO1NNNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s3;s7;s2s4s9;s8;s7;s9;s12;s5;s13s14;s11;s11;s17;s18;s1s19s20;s6;s8;s8;s4;s5;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.603958 0.000000 6.524064 4.160574 0.000000 8.166298 2.325776 2.407659 0.000000 8.532812 4.418697 2.411068 2.505854 0.000000 7.487568 3.695616 1.470585 1.481900 1.474950 0.000000 6.950746 3.712990 1.406008 2.785515 3.293653 2.497509 0.000000 5.745797 5.629154 1.470796 3.743463 3.022298 2.490106 2.508862 0.000000 8.023485 2.441247 2.460404 2.420457 3.675650 2.892063 1.434135 3.819160 0.000000 8.604105 1.271342 2.892528 1.397859 3.401330 2.556778 2.532585 4.362386 1.484104 0.000000 4.215193 6.405464 2.526712 4.633103 4.435821 3.605861 3.288298 1.531679 4.592172 5.193057 0.000000 6.665180 4.886895 2.472568 4.209876 4.426362 3.802648 1.426140 2.921062 2.455714 3.820957 3.371315 0.000000 8.746434 2.900073 3.752958 3.720523 4.951229 4.297660 2.471884 4.980158 1.414732 2.499091 5.628338 2.826429 0.000000 7.527673 5.110162 3.752213 5.051994 5.518716 4.942644 2.457940 4.328292 2.816908 4.297891 4.687949 1.408079 2.430976 0.000000 9.564997 4.930441 3.765366 3.131487 1.476980 2.507054 4.679139 4.310035 4.834047 4.182235 5.627074 5.880953 6.085385 6.931407 0.000000 8.543662 4.302361 4.268839 4.874368 5.750803 5.158902 2.863040 5.199981 2.454624 3.798966 5.686373 2.462710 1.406517 1.417745 7.031756 0.000000 3.701911 7.788096 3.811744 6.015638 5.507050 4.891289 4.473702 2.546857 5.850053 6.563390 1.418025 4.219905 6.774808 5.437430 6.665469 6.619267 0.000000 3.705037 6.066891 2.920317 4.486824 5.012091 3.838810 3.510863 2.573162 4.542702 4.984890 1.415676 3.755376 5.535273 4.908962 6.107416 5.709270 2.441965 0.000000 2.421153 8.720719 4.979043 7.037668 6.801098 6.041700 5.543949 3.855710 6.849621 7.553481 2.463964 5.198694 7.689170 6.272824 7.912052 7.458573 1.411920 2.833921 0.000000 2.422278 7.207672 4.326554 5.771237 6.402974 5.217263 4.790684 3.872188 5.759587 6.215317 2.460271 4.822506 6.609161 5.812797 7.443963 6.652846 2.829115 1.412634 2.466448 0.000000 1.410782 8.434496 5.147624 6.898970 7.146279 6.139595 5.639639 4.335143 6.777279 7.370361 2.804411 5.422541 7.585651 6.410905 8.216407 7.445106 2.415432 2.418066 1.405628 1.404593 0.000000 7.102962 4.410593 2.112132 2.090170 2.071600 1.108699 3.355551 2.659812 3.843686 3.377716 3.497108 4.573155 5.257885 5.799610 2.654313 6.101010 4.734538 3.614971 5.776457 4.891805 5.805385 0.000000 6.211952 6.148031 2.129630 4.453659 3.362122 3.211586 2.735879 1.109103 4.106266 4.883532 2.172311 2.733705 5.085610 4.061995 4.716415 5.082363 2.708090 3.405708 4.094808 4.589435 4.826636 3.582421 0.000000 6.179693 6.006593 2.078013 3.874944 2.675333 2.440663 3.359934 1.105549 4.515077 4.772564 2.172675 3.960267 5.782518 5.356649 3.714971 6.145227 2.970308 3.163548 4.257757 4.395995 4.799029 2.295559 1.757985 0.000000 8.741156 2.502239 3.325780 1.023172 2.959349 2.155454 3.806386 4.547436 3.342504 2.057747 5.383200 5.229198 4.541173 6.046492 3.099375 5.779287 6.759515 5.140242 7.731987 6.350023 7.521740 2.382011 5.321042 4.501643 0.000000 9.024442 4.277559 2.642251 2.820592 1.029065 2.089608 3.108245 3.365790 3.363654 3.306090 4.849643 4.121441 4.463438 5.046686 2.110831 5.201170 5.882167 5.490989 7.220279 6.901863 7.622219 2.957164 3.431706 3.263273 3.404272 0.000000 6.005885 5.853540 2.730608 4.868331 4.724792 4.174629 2.193418 2.584056 3.454954 4.715897 2.800211 1.092899 3.918667 2.163020 6.195166 3.443395 3.355472 3.458080 4.339957 4.417484 4.760930 4.779175 2.193756 3.652092 5.870332 4.525678 0.000000 9.631168 2.539744 4.607079 4.034128 5.516620 4.896711 3.443884 5.929031 2.148259 2.656314 6.598604 3.920735 1.095354 3.440653 6.472302 2.192569 7.797764 6.399631 8.690737 7.446395 8.504704 5.839009 6.094978 6.654977 4.675689 5.018032 5.012895 0.000000 7.597675 6.185127 4.631269 6.118689 6.429565 5.910735 3.443744 4.957248 3.912948 5.393353 5.148282 2.162194 3.426436 1.096124 7.870370 2.181413 5.649591 5.440839 6.366038 6.176144 6.581778 6.723216 4.539416 6.012464 7.120354 5.940857 2.470783 4.355924 0.000000 10.213620 4.379821 4.268696 2.966804 2.189011 2.897724 4.987715 5.082135 4.818090 3.895512 6.352046 6.288085 5.983086 7.202221 1.113546 7.083531 7.500213 6.652669 8.708626 7.983505 8.885436 3.131785 5.541654 4.617664 2.674861 2.584816 6.762390 6.183688 8.205619 0.000000 9.195125 5.492878 4.024599 3.469066 2.117544 2.740732 5.150327 4.365339 5.432329 4.725071 5.499537 6.356965 6.769881 7.517825 1.106473 7.710190 6.488700 5.909491 7.643381 7.154359 7.900494 2.414188 4.932168 3.588818 3.292897 3.001799 6.561976 7.192482 8.443500 1.796924 0.000000 10.284238 5.788792 4.512271 4.143695 2.116569 3.434275 5.369929 4.873650 5.583625 5.064624 6.270072 6.442308 6.749668 7.462217 1.103230 7.607299 7.167519 6.922262 8.470181 8.262422 8.920090 3.628651 5.076141 4.214258 4.157376 2.434899 6.690116 7.147614 8.339076 1.792553 1.780060 0.000000 9.313695 4.970128 5.363081 5.851627 6.774719 6.224727 3.957291 6.267398 3.448232 4.676015 6.698798 3.452274 2.178812 2.186752 8.019837 1.094276 7.563386 6.684120 8.333057 7.532673 8.293063 7.176029 6.093960 7.224573 6.708867 6.166315 4.341529 2.544458 2.518635 8.012726 8.739351 8.561397 0.000000 4.585722 8.269770 4.152433 6.455042 5.527797 5.196642 4.816838 2.742034 6.242138 7.011106 2.182230 4.472416 7.147058 5.676716 6.675039 6.924320 1.097142 3.438099 2.168857 3.926242 3.410062 5.117861 2.516712 3.015604 7.221364 5.822931 3.515649 8.198237 5.812563 7.599082 6.555369 7.015247 7.853682 0.000000 4.593306 5.086942 2.550231 3.613346 4.608367 3.258353 3.070168 2.776139 3.831770 4.079694 2.172354 3.645044 4.877254 4.726102 5.642841 5.273913 3.432634 1.094994 3.928803 2.175672 3.414624 3.090985 3.720573 3.342565 4.223990 5.089506 3.672395 5.634175 5.430071 6.030779 5.495185 6.559038 6.260359 4.340949 0.000000 2.645047 9.777131 5.957239 8.080625 7.677341 7.025264 6.499628 4.741113 7.839666 8.595986 3.464097 6.033720 8.631411 7.043474 8.771145 8.300225 2.195565 3.927516 1.093829 3.448478 2.171391 6.755531 4.819191 5.071840 8.779729 8.072597 5.087383 9.656780 7.007779 9.622477 8.487547 9.250119 9.130077 2.523075 5.022384 0.000000 2.646439 7.295210 4.981503 6.064947 7.050525 5.748312 5.343514 4.764975 6.106499 6.441856 3.459673 5.455822 6.880258 6.310058 8.019564 6.991703 3.922737 2.194345 3.448328 1.093870 2.169978 5.390496 5.547636 5.275944 6.548296 7.567523 5.202283 7.611558 6.700584 8.445713 7.703119 8.914711 7.810689 5.019808 2.531931 4.336186 0.000000 C16H16FN3O 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 0 0 0 0 0 269.18910319999986 AuxInfo=1/0/N:15,16,14,13,12,17,18,19,20,8,11,21,9,7,10,6,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:37FO1NNNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s3;s7;s2s4s9;s8;s7;s9;s12;s5;s13s14;s11;s11;s17;s18;s1s19s20;s6;s8;s8;s4;s5;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4532672 0.1878028 0.1588143 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= 12561 NPrTT= 64750 LenC2= 11108 LenP2D= 35792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -957.081887282584 -956.964629973153 0.117257309431 -957.266379331460 -0.301749358307 -957.339529798717 -0.073150467257 -957.415155242975 -0.075625444259 -957.421084870149 -0.005929627174 -957.421922154708 -0.000837284559 -957.422062015183 -0.000139860475 -957.422077832634 -0.000015817451 -957.421947374013 0.000130458620 -957.421950542685 -0.000003168671 -957.421947731352 0.000002811333 -957.421951128021 -0.000003396668 -957.421951254447 -0.000000126427 -957.421951258287 -0.000000003839 -957.421951258353 -0.000000000067 -957.421951258393 -0.000000000040 -957.421951258 17 9.527355566234e+02 -5.456816356171e+03 1.935015051033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.31D+02 1.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.42D+02 1.75D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.07D-01 7.68D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.45D-04 1.43D-03. 84 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.49D-08 2.54D-05. 11 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.01D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.81D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.276 -3.822 197.160 -24.042 -2.650 159.430 410.571 -18.413 355.109 -78.543 -0.687 330.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4694.900S Wed Jun 7 10:34:30 2017 -24.27490 -18.72787 -14.04169 -14.02758 -14.00478 -10.02331 -10.00024 -9.99461 -9.96273 -9.95294 -9.93377 -9.93066 -9.92623 -9.92591 -9.92401 -9.92161 -9.91508 -9.91366 -9.90854 -9.90726 -9.90160 -1.10273 -0.94574 -0.91302 -0.84592 -0.81767 -0.79829 -0.77651 -0.71701 -0.69754 -0.69541 -0.68737 -0.65352 -0.62377 -0.60326 -0.59457 -0.57583 -0.55500 -0.53131 -0.50914 -0.50753 -0.49413 -0.48619 -0.46161 -0.44544 -0.44427 -0.43396 -0.42642 -0.40682 -0.40222 -0.40082 -0.39891 -0.39359 -0.39075 -0.38821 -0.38000 -0.37017 -0.36861 -0.35328 -0.34870 -0.34417 -0.34187 -0.32748 -0.32209 -0.31495 -0.30798 -0.30445 -0.27086 -0.24565 -0.23669 -0.22826 -0.22421 -0.20334 -0.19612 -0.18433 -0.07066 -0.05724 -0.04657 -0.02989 0.01518 0.04378 0.04452 0.05826 0.06501 0.07927 0.08256 0.09548 0.10215 0.10515 0.10920 0.11223 0.12169 0.13142 0.13417 0.13650 0.14201 0.14871 0.15073 0.15358 0.16009 0.16467 0.16942 0.17177 0.18614 0.19472 0.19689 0.20620 0.21065 0.21772 0.22338 0.24499 0.24902 0.25436 0.25754 0.27072 0.27509 0.27978 0.28513 0.28702 0.29276 0.29551 0.30103 0.30287 0.31811 0.32531 0.32886 0.33480 0.33878 0.34395 0.34883 0.35192 0.35501 0.36074 0.36674 0.37769 0.37952 0.38325 0.38568 0.39164 0.40048 0.40984 0.41372 0.41474 0.41741 0.42374 0.44028 0.44276 0.44656 0.45733 0.46530 0.47974 0.49154 0.50417 0.51209 0.52683 0.52735 0.53827 0.54828 0.56523 0.58455 0.60038 0.61042 0.62013 0.62115 0.62660 0.63492 0.64056 0.66820 0.69320 0.69724 0.70781 0.72140 0.73095 0.75674 0.78590 0.79780 0.80841 0.82262 0.85457 0.87108 0.87379 0.88450 0.89264 0.89879 0.90592 0.91787 0.93092 0.93858 0.94524 0.96170 0.96376 0.97188 0.98924 1.00104 1.01128 1.01780 1.03023 1.05106 1.06865 1.07177 1.09603 1.10030 1.11774 1.13420 1.15464 1.16779 1.20129 1.20210 1.21098 1.24105 1.24787 1.30914 1.35782 1.39227 1.44779 1.45761 1.48885 1.51922 1.58643 1.71946 1.92810 22.26882 22.30856 22.47944 22.48832 22.51359 22.55499 22.56194 22.58096 22.59473 22.60358 22.65029 22.67362 22.68055 22.70718 22.76002 22.78350 31.47007 31.50289 31.56058 41.57315 52.98862 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 33 34 35 36 37 F O N N N C C C 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 H -0.206859 -0.279083 -0.185124 -0.361468 -0.247079 -0.246096 0.325852 -0.553530 0.105787 0.097016 0.470787 -0.348505 -0.337102 -0.228572 -0.636304 -0.264655 -0.380051 -0.338854 -0.365992 -0.376463 0.317908 0.254775 0.236567 0.268487 0.321009 0.285226 0.247621 0.271721 0.226145 0.213131 0.224847 0.240423 0.232301 0.236966 0.265866 0.255845 0.257457 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 17 18 19 20 21 F O N N N C C C C C C C C C C C C C C C C -0.206859 -0.279083 -0.185124 -0.040458 0.038147 0.008679 0.325852 -0.048475 0.105787 0.097016 0.470787 -0.100884 -0.065381 -0.002427 0.042097 -0.032354 -0.143085 -0.072988 -0.110147 -0.119006 0.317908 0.00000 2.38784211e-01 -1.37357592e+00 -1.36669290e+00 2.27275762e+02 -3.82162727e+00 1.97160060e+02 -2.40416532e+01 -2.65045763e+00 1.59429593e+02 -6.4698 -3.6077 -0.0005 -0.0003 0.0006 5.4285 16.6444 26.8920 33.7337 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0241 26.4669 33.7140 39.9523 79.4286 110.8587 130.0881 137.2829 160.3907 203.6235 222.6182 230.2567 271.9910 276.3704 313.8549 342.6268 381.3385 393.4973 411.8933 421.3429 447.2657 469.3112 493.2511 498.8437 517.4250 555.6505 557.6358 590.6198 599.0133 627.0380 639.9398 690.1863 692.8494 702.1788 733.4341 756.9602 772.1907 789.8600 796.2096 815.3491 823.6821 827.2920 860.7354 920.4053 942.8742 958.6438 964.8356 969.5075 990.5146 1005.0344 1015.5271 1038.8020 1053.7170 1100.2346 1101.4936 1112.3182 1117.6772 1134.2407 1153.5632 1157.7042 1165.4667 1181.4590 1190.5801 1207.1744 1236.4669 1270.5497 1278.9117 1287.1615 1322.9247 1335.7863 1358.2872 1379.1516 1391.1225 1392.7639 1407.8601 1420.6651 1433.5416 1451.0859 1463.0729 1471.1967 1480.1982 1494.5659 1498.2796 1501.3142 1573.1487 1604.1039 1609.4940 1614.6826 1629.7178 2917.6242 2967.5799 2984.5866 3022.7954 3033.9946 3083.4269 3123.6907 3131.5492 3147.2528 3147.7392 3164.8699 3173.2046 3174.3861 3175.7679 3454.1787 3533.2884 4.5661 4.1787 6.2792 5.2692 3.9118 5.0136 3.8030 3.4303 3.3650 1.5559 3.2187 6.6609 3.4172 5.1256 7.0663 2.5360 4.9217 4.9139 2.9677 3.4411 5.0267 7.4293 2.8190 3.3539 4.4953 4.3411 4.4938 1.4451 2.6363 6.5523 2.3938 3.3511 3.9241 4.1094 4.5060 2.0766 2.3177 4.8925 4.7966 1.5012 3.6807 1.4197 1.4855 1.8003 1.5851 1.9009 1.3634 1.4326 1.3307 2.8000 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