Gaussian 09 GINC-KIMIK2133 CBGUSER 000072257 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 250.11480639999985 0 1 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16379.inp" -scrdir="/scratch/" chk=000072257.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 000072257 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 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 16 16 18 18 18 11 11 9 12 13 27 15 17 9 14 15 15 17 26 10 19 11 20 21 12 13 22 23 24 16 25 17 18 28 29 30 1.3427 1.3554 1.4369 1.4435 1.4191 0.9723 1.2328 1.2282 1.4337 1.3798 1.4013 1.3992 1.3866 1.0163 1.5173 1.0969 1.5022 1.094 1.0962 1.5145 1.5222 1.095 1.093 1.0944 1.3388 1.0798 1.4871 1.495 1.0949 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 9 9 14 15 15 17 3 3 3 7 7 10 9 9 9 11 11 20 1 1 1 2 2 10 3 3 3 11 11 13 4 4 4 12 12 23 7 7 16 5 5 7 14 14 17 6 6 8 16 16 16 28 28 29 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 27 14 15 15 17 26 26 7 10 19 10 19 19 11 20 21 20 21 21 2 10 12 10 12 12 11 13 22 13 22 22 12 23 24 23 24 24 16 25 25 7 8 8 17 18 18 8 16 16 28 29 30 29 30 30 109.0815 107.6192 117.7535 120.5011 121.7455 126.9773 116.4305 116.5923 109.4104 106.9974 107.1901 112.9604 109.9373 110.1409 101.1144 111.9948 112.3418 113.352 110.2708 107.7675 107.6952 112.5562 113.4861 109.5254 109.577 103.9377 105.449 107.6002 107.2594 113.6876 111.902 110.5179 108.9324 108.409 107.6921 113.1381 110.5497 107.9575 123.7467 118.0439 118.2071 124.5369 121.1071 114.356 118.3562 123.5983 118.0455 123.5747 121.6069 114.8183 110.4397 111.9674 110.4383 107.6607 108.5453 107.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 27 27 27 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 26 26 15 15 26 26 3 3 3 7 7 7 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 22 22 22 7 7 25 25 14 14 18 18 14 14 14 17 17 17 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 10 19 11 13 22 12 23 24 3 10 19 3 10 19 16 25 16 25 5 8 5 8 5 7 5 7 6 16 6 16 11 20 21 11 20 21 11 20 21 1 2 12 1 2 12 1 2 12 3 13 22 3 13 22 3 13 22 4 23 24 4 23 24 4 23 24 17 18 17 18 6 8 6 8 28 29 30 28 29 30 -135.9634 -13.2658 104.8633 -10.0255 111.6392 -129.4394 -58.1613 65.3424 -178.0908 32.8046 -86.2664 150.2655 -147.2054 93.7235 -29.7445 -179.9904 0.5705 0.0198 -179.4194 0.0161 179.9891 -179.9944 -0.0213 179.9716 -0.0025 -0.0082 -179.9823 -179.9523 0.0258 0.0275 -179.9944 30.8419 151.8405 -86.705 151.3007 -87.7008 33.7537 -85.3438 35.6547 157.1093 -159.3083 80.9224 -36.0982 80.6551 -39.1142 -156.1348 -40.2611 -160.0304 82.949 152.0846 34.4511 -91.6279 -87.4995 154.867 28.788 29.4851 -88.1484 145.7726 63.149 -57.4908 -178.7063 179.5302 58.8904 -62.3251 -53.6634 -174.3031 64.4813 0.006 -179.9959 179.4442 -0.5576 179.9518 -0.0269 -0.0465 179.9749 119.9363 -0.0265 -119.9902 -60.0655 179.9716 60.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7904 LenP2D= 26358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00311 0.00448 0.00538 0.00790 0.00939 0.01163 0.01455 0.01523 0.01752 0.01789 0.02176 0.02495 0.03310 0.03750 0.04052 0.04524 0.04817 0.05080 0.05225 0.05312 0.05488 0.05979 0.06446 0.07165 0.07236 0.07392 0.07545 0.08364 0.08664 0.08965 0.11543 0.12134 0.13413 0.14036 0.15203 0.15650 0.15973 0.16003 0.16015 0.16197 0.16554 0.18092 0.21064 0.21522 0.22404 0.22765 0.23582 0.23973 0.24943 0.25042 0.25108 0.27682 0.28283 0.28901 0.30845 0.31976 0.32924 0.33036 0.34004 0.34137 0.34220 0.34246 0.34257 0.34295 0.34472 0.34588 0.34698 0.35381 0.36092 0.37127 0.38083 0.40540 0.43176 0.43273 0.44037 0.44933 0.44956 0.48182 0.50433 0.53234 0.56627 0.88986 0.90981 RFO step: Lambda=-2.37584028D-07. 1 2 3 0.00236356 0.00000301 0.00000000 0.00000517 0.00000485 0.00000485 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.74050 2.69573 2.82557 2.80146 2.76190 1.87391 2.38294 2.38753 2.76537 2.65201 2.68997 2.64238 2.69877 1.93777 2.94968 2.08345 2.89318 2.08239 2.07936 2.90704 2.89470 2.09656 2.09264 2.08279 2.59424 2.06569 2.78532 2.84965 2.08787 2.08451 2.08828 1.90107 1.89090 2.10131 2.05162 2.12866 2.23888 2.01509 2.02922 1.87986 1.85204 1.91381 2.00835 1.84647 1.96138 1.82616 1.92538 1.96709 1.90320 1.94677 1.89415 1.83588 1.92143 1.92904 1.97716 1.95228 1.84952 1.79865 1.87998 1.92006 2.05377 1.89257 1.91368 1.92459 1.95440 1.84316 1.91351 1.91993 1.90709 2.15326 2.00807 2.12181 2.15211 2.15233 1.97867 2.07049 2.15544 2.05719 2.09505 2.19196 1.99617 1.93100 1.94600 1.93176 1.89925 1.85506 1.89808 -2.46322 -0.30378 1.81855 0.54855 2.73138 -1.46668 -1.06035 1.07539 -3.13383 1.04079 -1.02045 3.08647 -2.04114 2.18080 0.00453 -3.10519 0.02605 -0.02595 3.10529 -0.05215 3.10253 -3.13309 0.02159 -3.13684 -0.00833 0.00667 3.13518 3.14047 -0.00197 -0.00306 3.13769 -0.07013 1.97447 -2.18849 2.00666 -2.23192 -0.11169 -2.16169 -0.11709 2.00314 -1.68518 2.54800 0.40115 2.53822 0.48821 -1.65864 0.44652 -1.60349 2.53284 1.49821 -0.56674 -2.75011 -2.74561 1.47262 -0.71075 -0.58311 -2.64807 1.45175 1.16155 -0.99807 -3.09565 -3.10051 1.02305 -1.07453 -0.92763 -3.08725 1.09836 0.01392 -3.13970 -3.11666 0.01290 3.14037 -0.00033 0.01012 -3.13058 2.14926 0.03300 -2.08231 -1.00428 -3.12054 1.04735 -0.00020 0.00007 0.00008 0.00015 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00047 0.00032 0.00021 0.00007 0.00010 0.00007 -0.00002 0.00003 -0.00009 0.00007 0.00013 -0.00004 0.00002 0.00000 -0.00002 -0.00006 -0.00010 -0.00002 -0.00009 0.00009 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00041 -0.00009 0.00002 0.00005 -0.00013 0.00000 0.00002 -0.00002 0.00023 0.00003 -0.00032 -0.00004 -0.00002 0.00012 -0.00005 -0.00006 -0.00005 -0.00002 0.00025 -0.00007 -0.00013 0.00035 0.00029 -0.00031 -0.00007 -0.00010 0.00006 -0.00012 -0.00015 -0.00009 0.00016 0.00012 -0.00012 -0.00006 -0.00002 0.00019 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00009 0.00001 -0.00010 -0.00002 -0.00003 0.00005 0.00303 0.00312 0.00310 -0.00175 -0.00189 -0.00189 0.00197 0.00209 0.00205 0.00141 0.00124 0.00113 0.00236 0.00219 0.00209 0.00093 0.00119 -0.00006 0.00020 -0.00077 -0.00074 0.00020 0.00023 -0.00049 -0.00052 -0.00005 -0.00008 0.00052 0.00058 0.00008 0.00014 -0.00323 -0.00331 -0.00347 -0.00295 -0.00303 -0.00319 -0.00292 -0.00300 -0.00316 0.00174 0.00187 0.00222 0.00184 0.00197 0.00233 0.00179 0.00192 0.00227 0.00017 0.00033 0.00010 0.00015 0.00031 0.00007 -0.00035 -0.00019 -0.00043 -0.00177 -0.00175 -0.00186 -0.00185 -0.00183 -0.00194 -0.00159 -0.00157 -0.00169 0.00012 0.00019 -0.00015 -0.00009 -0.00028 -0.00034 -0.00034 -0.00040 -0.00138 -0.00143 -0.00143 -0.00132 -0.00137 -0.00136 -0.00030 0.00002 0.00029 0.00048 -0.00014 -0.00003 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2.89457 2.09644 2.09260 2.08286 2.59417 2.06567 2.78523 2.84965 2.08788 2.08449 2.08826 1.90119 1.89059 2.10131 2.05164 2.12852 2.23887 2.01515 2.02916 1.88021 1.85214 1.91316 2.00867 1.84631 1.96139 1.82612 1.92536 1.96720 1.90332 1.94681 1.89395 1.83582 1.92164 1.92907 1.97700 1.95230 1.84949 1.79867 1.87985 1.91979 2.05348 1.89283 1.91403 1.92449 1.95440 1.84314 1.91370 1.91999 1.90696 2.15330 2.00823 2.12160 2.15209 2.15230 1.97872 2.07051 2.15536 2.05726 2.09502 2.19197 1.99620 1.93106 1.94599 1.93171 1.89917 1.85505 1.89819 -2.46118 -0.30111 1.82093 0.54703 2.72948 -1.46839 -1.05798 1.07792 -3.13147 1.04265 -1.01917 3.08766 -2.03720 2.18417 0.00781 -3.10348 0.02803 -0.02642 3.10509 -0.05346 3.10117 -3.13228 0.02235 -3.13788 -0.00933 0.00653 3.13508 3.14144 -0.00115 -0.00299 3.13760 -0.07287 1.97184 -2.19131 2.00462 -2.23385 -0.11382 -2.16371 -0.11900 2.00104 -1.68336 2.54984 0.40310 2.54002 0.49004 -1.65671 0.44846 -1.60151 2.53492 1.49811 -0.56655 -2.75040 -2.74576 1.47277 -0.71109 -0.58348 -2.64813 1.45120 1.15933 -1.00034 -3.09791 -3.10297 1.02054 -1.07703 -0.92964 -3.08932 1.09630 0.01418 -3.13949 -3.11669 0.01282 3.13982 -0.00071 0.00962 -3.13090 2.14711 0.03092 -2.08447 -1.00648 -3.12267 1.04513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000026 0.008022 0.002365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.640177e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 16 16 18 18 18 11 11 9 12 13 27 15 17 9 14 15 15 17 26 10 19 11 20 21 12 13 22 23 24 16 25 17 18 28 29 30 1.4502 1.4265 1.4952 1.4825 1.4615 0.9916 1.261 1.2634 1.4634 1.4034 1.4235 1.3983 1.4281 1.0254 1.5609 1.1025 1.531 1.102 1.1004 1.5383 1.5318 1.1095 1.1074 1.1022 1.3728 1.0931 1.4739 1.508 1.1049 1.1031 1.1051 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 13 9 9 14 15 15 17 3 3 3 7 7 10 9 9 9 11 11 20 1 1 1 2 2 10 3 3 3 11 11 13 4 4 4 12 12 23 7 7 16 5 5 7 14 14 17 6 6 8 16 16 16 28 28 29 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 27 14 15 15 17 26 26 7 10 19 10 19 19 11 20 21 20 21 21 2 10 12 10 12 12 11 13 22 13 22 22 12 23 24 23 24 24 16 25 25 7 8 8 17 18 18 8 16 16 28 29 30 29 30 30 108.9234 108.3405 120.396 117.5491 121.963 128.2783 115.456 116.2656 107.7082 106.114 109.653 115.0697 105.795 112.379 104.6311 110.316 112.7058 109.0455 111.5419 108.5266 105.1882 110.0896 110.526 113.2828 111.8576 105.9694 103.055 107.7147 110.0112 117.6724 108.4362 109.6457 110.2707 111.9786 105.6052 109.6363 110.004 109.2683 123.3726 115.054 121.5707 123.3066 123.3192 113.3697 118.6306 123.4979 117.8681 120.0378 125.5903 114.3719 110.6384 111.4977 110.682 108.8187 106.2871 108.7521 -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 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 12 12 12 9 9 9 27 27 27 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 26 26 15 15 26 26 3 3 3 7 7 7 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 22 22 22 7 7 25 25 14 14 18 18 14 14 14 17 17 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 12 12 12 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 7 10 19 11 13 22 12 23 24 3 10 19 3 10 19 16 25 16 25 5 8 5 8 5 7 5 7 6 16 6 16 11 20 21 11 20 21 11 20 21 1 2 12 1 2 12 1 2 12 3 13 22 3 13 22 3 13 22 4 23 24 4 23 24 4 23 24 17 18 17 18 6 8 6 8 28 29 30 28 29 -141.1319 -17.4052 104.1951 31.4297 156.4968 -84.0346 -60.7534 61.6156 -179.5553 59.6331 -58.4675 176.8415 -116.9487 124.9506 0.2597 -177.9143 1.4926 -1.4866 177.9203 -2.9879 177.7616 -179.5127 1.2368 -179.7277 -0.4773 0.3823 179.6326 179.9355 -0.1128 -0.1753 179.7765 -4.0183 113.129 -125.3911 114.9734 -127.8793 -6.3994 -123.8559 -6.7086 114.7714 -96.5538 145.9895 22.9841 145.4291 27.9723 -95.0331 25.5834 -91.8733 145.1213 85.8413 -32.4718 -157.5697 -157.3119 84.375 -40.7229 -33.4099 -151.723 83.1791 66.5517 -57.1854 -177.3678 -177.6464 58.6166 -61.5658 -53.1491 -176.8862 62.9314 0.7978 -179.8914 -178.5716 0.7393 179.9298 -0.0189 0.5799 -179.3688 123.1434 1.8907 -119.3073 -57.5408 -178.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.11480639999985 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.178617 0.000000 3.522124 2.991507 0.000000 4.144544 4.709395 2.806861 0.000000 5.900245 4.987097 4.118061 6.726677 0.000000 8.271901 8.306853 6.070346 7.306958 4.598803 0.000000 4.638426 4.287903 2.342922 4.549395 2.332864 4.044419 0.000000 6.791886 6.439530 4.633938 6.620528 2.293502 2.305394 2.353422 0.000000 3.541683 2.881098 1.436886 4.052037 2.836401 5.476900 1.433674 3.690847 0.000000 2.367927 2.335572 2.375184 4.339214 3.562760 6.224765 2.460646 4.505895 1.517300 0.000000 1.342720 1.355406 2.354161 3.763297 4.824609 7.475743 3.595534 5.841101 2.331885 1.502237 0.000000 2.391154 2.346623 1.443451 2.394283 5.173717 7.203999 3.468528 5.819099 2.346118 2.376253 1.514538 0.000000 2.776780 3.668088 2.393619 1.419077 6.082657 7.179779 4.019650 6.228249 3.321999 3.182344 2.542310 1.522202 0.000000 5.000607 5.102202 2.658436 3.980797 3.574728 3.549814 1.379785 2.706185 2.408643 3.215487 4.147324 3.674183 3.700385 0.000000 5.680217 5.106285 3.594760 5.940339 1.232838 3.610776 1.401269 1.399228 2.461360 3.334467 4.638353 4.741781 5.401999 2.429386 0.000000 6.221649 6.417774 3.960179 4.947258 4.094525 2.373640 2.397647 2.421827 3.669384 4.421932 5.449077 4.982445 4.830680 1.338832 2.861883 0.000000 7.121767 7.083304 4.885622 6.325281 3.594182 1.228171 2.816248 1.386648 4.248860 5.035829 6.275526 6.027791 6.111111 2.427976 2.492936 1.487075 0.000000 6.998033 7.480409 4.887581 5.069893 5.588958 2.846801 3.784736 3.785511 4.901651 5.540220 6.388150 5.736049 5.210501 2.498506 4.356548 1.494967 2.556722 0.000000 4.080723 2.805089 2.049254 4.841295 2.510017 5.969599 2.081125 3.946747 1.096896 2.156741 2.785554 2.945909 4.184137 3.277880 2.589228 4.433229 4.761370 5.753782 0.000000 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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 1.13092 0.86132 1.02455 0.90470 1.31896 1.40002 1.23212 0.42224 0.47949 0.36770 1.13094 0.86130 1.02472 0.90578 1.34536 1.25688 1.34438 0.44362 0.38693 0.44659 1.13230 0.85938 0.93960 0.91440 1.05350 1.15557 1.23796 0.24266 0.33079 0.40219 1.13228 0.85952 0.94470 0.89520 1.15398 1.17383 1.13908 0.34265 0.42677 0.34047 1.13246 0.85923 0.97088 0.84525 1.28995 1.04998 1.06425 0.42284 0.21875 0.38109 1.13246 0.85922 0.97238 0.84082 1.08114 1.29739 1.02346 0.21288 0.42921 0.36488 1.15907 0.83108 0.82581 0.66203 0.98005 0.99006 1.17193 0.07486 0.03005 0.41127 1.15915 0.83105 0.83341 0.71084 0.98448 1.00802 1.14978 0.13614 0.12583 0.44963 1.17435 0.81407 0.75155 0.54204 0.79516 0.86865 0.91142 0.00496 0.08945 0.12871 1.17414 0.81414 0.73006 0.62174 0.86690 0.96755 0.90305 0.06563 0.32973 0.11746 1.17449 0.81379 0.79345 0.30864 0.84642 0.83648 0.78091 0.08019 0.03121 0.03396 1.17433 0.81396 0.75117 0.54196 0.78575 0.91239 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-945.5239 -742.7198 -300.8704 -17.5619 29.8262 7.9886 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 0 250.11480639999985 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285179 0.000000 3.052562 3.625917 0.000000 4.279325 4.533912 2.920522 0.000000 5.907384 6.333741 3.828904 6.532913 0.000000 6.962258 8.616606 6.174237 8.492266 4.672720 0.000000 3.778837 4.820209 2.389198 5.220191 2.363834 4.114381 0.000000 5.961355 7.142907 4.529054 7.161029 2.341458 2.332850 2.358075 0.000000 3.237037 3.670796 1.495229 4.380244 2.803995 5.576908 1.463373 3.702413 0.000000 2.443841 2.470926 2.442884 4.859348 3.999358 6.431620 2.552175 4.773961 1.560904 0.000000 1.450208 1.426519 2.365268 3.878800 5.221030 7.280833 3.493202 5.837404 2.446973 1.531005 0.000000 2.456429 2.456715 1.482471 2.456383 5.081454 7.428552 3.579927 5.871199 2.423046 2.450797 1.538337 0.000000 2.860755 3.312728 2.434359 1.461536 6.263020 7.997274 4.586935 6.740128 3.719796 3.828567 2.627101 1.531810 0.000000 3.403248 5.048769 2.942543 5.385593 3.634620 3.633631 1.403381 2.722744 2.487800 3.116158 3.682060 3.931758 4.589850 0.000000 5.190032 6.042783 3.448135 6.225538 1.260999 3.656268 1.423469 1.398287 2.468723 3.658147 4.788963 4.762713 5.807089 2.471994 0.000000 4.556165 6.357493 4.208792 6.479833 4.173877 2.436440 2.444103 2.439113 3.768799 4.419539 5.015786 5.260754 5.768656 1.372813 2.912885 0.000000 5.828402 7.396629 4.948543 7.380131 3.685694 1.263424 2.853683 1.428130 4.316329 5.195366 6.053525 6.195798 6.843425 2.448707 2.543401 1.473927 0.000000 4.955296 7.038651 5.251533 7.112722 5.681495 2.930113 3.842548 3.821002 5.023645 5.445380 5.771496 6.100660 6.325971 2.538435 4.420548 1.507969 2.554275 0.000000 4.247070 4.251704 2.135444 4.830095 2.229316 5.959820 2.057990 3.817239 1.102517 2.227640 3.243609 3.044047 4.411101 3.357629 2.430188 4.500866 4.741556 5.873914 0.000000 3.313958 2.532876 3.140085 5.388267 4.197607 7.215341 3.328492 5.383750 2.201162 1.101954 2.158551 2.982693 4.462444 4.111800 4.164414 5.374305 5.991768 6.467620 2.366353 0.000000 2.511612 3.016074 3.247444 5.709301 4.242333 5.999071 2.627321 4.594179 2.230052 1.100351 2.189038 3.358557 4.567495 2.874509 3.707480 4.011161 4.831059 4.922293 2.953450 1.787632 0.000000 3.368065 2.570276 2.134074 2.658365 5.298363 8.231264 4.233489 6.473172 2.879136 2.871301 2.162604 1.109453 2.172570 4.834414 5.237276 6.179850 6.982614 7.124040 3.132613 3.002766 3.917431 0.000000 2.580092 3.776282 2.651758 2.138654 6.342348 7.390468 4.399893 6.422266 3.860974 4.010371 2.884408 2.170899 1.107380 4.078460 5.681535 5.117148 6.305566 5.474043 4.725820 4.845694 4.528696 3.088750 0.000000 3.085597 3.116911 3.399724 2.053660 7.191483 8.960416 5.502102 7.728143 4.538431 4.328044 2.909738 2.171705 1.102166 5.467203 6.766051 6.658933 7.803783 7.116736 5.210371 4.834578 5.037273 2.527116 1.801827 0.000000 2.431312 4.335775 2.746379 4.847932 4.474091 4.572452 2.112733 3.812756 2.621025 2.859731 3.001940 3.372486 3.858323 1.093115 3.419470 2.156580 3.461177 2.796493 3.673204 3.951508 2.647627 4.389478 3.250304 4.631836 0.000000 6.957971 8.031438 5.368568 7.968791 2.534937 2.520374 3.280535 1.025421 4.515947 5.619682 6.757326 6.743958 7.644877 3.748159 2.058949 3.364224 2.094556 4.637222 4.435176 6.115992 5.459824 7.261885 7.372199 8.648863 4.837933 0.000000 4.512844 4.986517 2.550835 0.991629 5.880016 7.798852 4.706793 6.456466 4.030286 4.813457 4.100085 2.634164 2.007860 4.934363 5.577484 5.948259 6.719611 6.667213 4.415750 5.396681 5.644596 2.921908 2.410167 2.880324 4.568889 7.214191 0.000000 5.613352 7.644995 6.140468 8.140620 6.153989 2.891201 4.486699 4.161434 5.717098 5.996704 6.453509 6.958050 7.280509 3.274636 4.916769 2.160822 2.830194 1.104852 6.522469 6.956679 5.310682 7.960928 6.446918 8.024129 3.589233 4.861757 7.717225 0.000000 4.258787 6.462360 5.074662 6.669320 6.188277 4.014372 4.075018 4.608836 5.009714 5.211330 5.277747 5.684048 5.759556 2.672735 4.946827 2.170229 3.491600 1.103073 5.983697 6.277218 4.695556 6.758951 4.834688 6.439688 2.472863 5.512136 6.359126 1.795476 0.000000 5.731885 7.846306 5.722411 7.326208 6.145908 2.929954 4.473240 4.167290 5.679242 6.288162 6.534034 6.654288 6.713827 3.254537 4.908815 2.161535 2.848441 1.105068 6.479393 7.324284 5.877633 7.678375 5.812707 7.552852 3.548333 4.872392 6.803723 1.768247 1.794904 0.000000 0.6734528 0.2354628 0.2221577 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7840 LenP2D= 25877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -996.786879099812 -996.437541581873 0.349337517940 -997.066644210603 -0.629102628730 -997.173607629132 -0.106963418529 -997.192835582190 -0.019227953057 -997.197369464992 -0.004533882802 -997.197587071861 -0.000217606869 -997.197617695854 -0.000030623993 -997.197623547022 -0.000005851168 -997.197815270494 -0.000191723472 -997.197813894660 0.000001375834 -997.197815670273 -0.000001775613 -997.197815639080 0.000000031193 -997.197815681803 -0.000000042723 -997.197815683758 -0.000000001955 -997.197815683812 -0.000000000054 -997.197815683840 -0.000000000028 -997.197815683842 -0.000000000002 -997.197815684 18 9.944518105583e+02 -5.235888646365e+03 1.796458523317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28022270e-01 -3.88439754e-01 4.90485604e-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 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040561211 -0.018267739 0.050733854 0.032692868 0.047311884 -0.030918173 -0.007441302 -0.010246346 -0.020953279 0.010084020 -0.024973736 -0.009609551 0.016291281 0.038052285 -0.006083675 -0.054247070 -0.003335459 0.007500695 -0.012772788 -0.003553241 -0.003888200 0.005453512 0.005436667 -0.001014884 0.001105855 0.028271961 -0.003858494 -0.006883928 0.008087297 0.013513580 -0.046632560 -0.014249908 -0.009847013 0.012793276 -0.016003636 0.001376553 0.012951036 0.002048339 0.008504213 0.009457300 -0.010529510 0.004692135 -0.011804192 -0.017966438 0.000765368 -0.025631339 0.002757769 0.003246616 0.038984690 -0.026321775 -0.002341864 0.001719185 -0.000663505 0.000022239 -0.005993204 0.007084558 -0.000226491 0.001811318 0.004200430 -0.000022418 -0.002171471 -0.004162341 0.001844808 0.005758277 -0.002089416 -0.001822539 -0.006066075 0.008216662 0.011985990 0.004584467 -0.002542384 0.000861388 0.008380504 0.000302207 -0.002410933 -0.002981073 0.007545468 -0.000662342 -0.013588368 0.001745637 -0.012919567 -0.005916619 -0.001495563 0.003835482 0.006011023 -0.002515072 -0.000487126 -0.006509832 -0.002145093 -0.001816373 0.054247070 0.016387470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.231236586308 -997.231290059609 -0.000053473301 -997.231288593495 0.000001466114 -997.231290969901 -0.000002376406 -997.231290925897 0.000000044004 -997.231291008493 -0.000000082596 -997.231291010295 -0.000000001802 -997.231291010541 -0.000000000246 -997.231291010534 0.000000000007 -997.231291010568 -0.000000000034 -997.231291011 10 9.928816729764e+02 -5.162283362788e+03 1.761050015130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 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 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 -24.308696 -24.305929 -18.813510 -18.776505 -18.769650 -18.760159 -14.090761 -14.069076 -10.101602 -10.066912 -10.034608 -10.030631 -9.997415 -9.982754 -9.971646 -9.960074 -9.946957 -9.909878 -1.160560 -1.109488 -1.011683 -0.991982 -0.970291 -0.945302 -0.916537 -0.870389 -0.771511 -0.763979 -0.734962 -0.669219 -0.658621 -0.634100 -0.617951 -0.580221 -0.576855 -0.538854 -0.526768 -0.519153 -0.500162 -0.485489 -0.483208 -0.465379 -0.455387 -0.440175 -0.434126 -0.423255 -0.404913 -0.399356 -0.394985 -0.391920 -0.387449 -0.379581 -0.376184 -0.370291 -0.364620 -0.359412 -0.356871 -0.350252 -0.346292 -0.328183 -0.319038 -0.295939 -0.267333 -0.260648 -0.252320 -0.238553 -0.228381 -0.226630 -0.093063 -0.055531 -0.017289 -0.010279 0.018653 0.033872 0.044946 0.052241 0.067097 0.077177 0.080422 0.085379 0.091760 0.100198 0.109982 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9.928816729764D+02 PT8482S Wed Jun 7 23:10:17 2017 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 F F O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.142028 -0.146500 -0.268357 -0.408488 -0.234687 -0.213826 -0.136219 -0.388332 -0.080360 -0.590388 0.300480 -0.166297 -0.376614 -0.203018 0.195705 0.192817 0.083777 -0.764706 0.310095 0.307808 0.268788 0.302322 0.197495 0.261277 0.265095 0.364266 0.355497 0.250804 0.210202 0.253393 0.00000 -18.76016 -14.09076 -14.06908 -10.10160 -10.06691 -10.03461 -10.03063 -9.99742 -9.98275 -9.97165 -9.96007 -9.94696 -9.90988 -1.16056 -1.10949 -1.01168 -0.99198 -0.97029 -0.94530 -0.91654 -0.87039 -0.77151 -0.76398 -0.73496 -0.66922 -0.65862 -0.63410 -0.61795 -0.58022 -0.57686 -0.53885 -0.52677 -0.51915 -0.50016 -0.48549 -0.48321 -0.46538 -0.45539 -0.44018 -0.43413 -0.42325 -0.40491 -0.39936 -0.39498 -0.39192 -0.38745 -0.37958 -0.37618 -0.37029 -0.36462 -0.35941 -0.35687 -0.35025 -0.34629 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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 -24.30870 -24.30593 -18.81351 -18.77650 -18.76965 -18.76016 -14.09076 -14.06908 -10.10160 -10.06691 -10.03461 -10.03063 -9.99742 -9.98275 -9.97165 -9.96007 -9.94696 -9.90988 -1.16056 -1.10949 -1.01168 -0.99198 -0.97029 -0.94530 -0.91654 -0.87039 -0.77151 -0.76398 -0.73496 -0.66922 -0.65862 -0.63410 -0.61795 -0.58022 -0.57686 -0.53885 -0.52677 -0.51915 -0.50016 -0.48549 -0.48321 -0.46538 -0.45539 -0.44018 -0.43413 -0.42325 -0.40491 -0.39936 -0.39498 -0.39192 -0.38745 -0.37958 -0.37618 -0.37029 -0.36462 -0.35941 -0.35687 -0.35025 -0.34629 -0.32818 -0.31904 -0.29594 -0.26733 -0.26065 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13101 0.86129 1.02571 0.92135 1.36704 1.22981 1.31246 0.49005 0.40641 0.45232 1.13101 0.86126 1.02851 0.91419 1.17678 1.38862 1.34596 0.37885 0.48975 0.46144 1.13245 0.85927 0.94752 0.93546 1.01680 1.14588 1.23053 0.23350 0.35956 0.42038 1.13236 0.85947 0.94866 0.90578 1.13125 1.33882 0.96478 0.36310 0.53655 0.24774 1.13252 0.85918 0.97334 0.85943 1.27551 1.03849 1.06717 0.42789 0.28076 0.34758 1.13254 0.85915 0.97630 0.85635 1.04387 1.21052 1.11628 0.21682 0.42054 0.40146 1.15916 0.83106 0.82567 0.69407 0.96603 1.03491 1.10033 0.09089 0.17202 0.30297 1.15920 0.83104 0.83201 0.73080 0.97733 1.04040 1.09831 0.13576 0.23083 0.36865 1.17447 0.81405 0.74928 0.56910 0.76506 0.86267 0.89350 -0.02940 0.11881 0.11370 1.17421 0.81418 0.72701 0.65629 0.89738 0.90761 0.90011 0.16661 0.15499 0.14994 1.17479 0.81370 0.79518 0.39108 0.74301 0.78020 0.83117 0.04200 0.04060 0.06444 1.17443 0.81398 0.75011 0.55559 0.77739 0.94980 0.83802 0.03582 0.12365 0.09025 1.17437 0.81421 0.74410 0.61284 0.98152 0.87928 0.73880 0.23476 0.10177 0.05431 1.17438 0.81403 0.76290 0.48363 0.97926 0.81257 0.80039 0.07695 0.13010 0.19390 1.17444 0.81438 0.79332 0.12155 0.84929 0.84559 0.81172 0.15296 0.08194 0.13127 1.17432 0.81405 0.75041 0.40933 0.89240 0.87783 0.83728 -0.11451 0.00355 0.11368 1.17454 0.81399 0.79133 0.25724 0.89007 0.81305 0.78711 0.08974 0.12858 0.15725 1.17418 0.81435 0.72374 0.73477 0.93992 0.88038 0.91518 0.20542 0.16663 0.20674 0.50845 0.20676 0.50564 0.21328 0.50529 0.20902 0.50841 0.23218 0.51030 0.27420 0.51211 0.25339 0.51047 0.20019 0.48059 0.15498 0.48386 0.15800 0.50518 0.24552 0.50979 0.27345 0.50509 0.24514 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 F F O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.197452 -0.176378 -0.281347 -0.428514 -0.261888 -0.233831 -0.177112 -0.404341 -0.031234 -0.548319 0.323834 -0.109037 -0.335964 -0.228110 0.223541 0.241670 0.097091 -0.761307 0.284794 0.281076 0.285681 0.259406 0.215495 0.234505 0.289340 0.364434 0.358141 0.249297 0.216754 0.249773 0.00000 5.86441060e-01 1.80100714e-01 7.57331221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4906 0.4578 1.9249 2.4773 -129.4035 -105.8666 -109.8701 5.4830 0.5695 1.2765 -14.3568 9.1801 5.1767 5.4830 0.5695 1.2765 96.4461 41.1472 2.3000 1.3814 65.2679 4.0278 -22.3269 17.4731 26.3089 -11.2074 -5134.7385 -1195.1257 -851.9568 57.6364 110.9505 224.3710 93.8394 -4.1011 104.8656 -908.8114 -938.2479 -367.2419 -87.3594 23.3419 99.5450 0 -997.231291 4.906E-9 5.576E-5 -10.6739171,6.825184,3.8487332,4.0764721,0.4234112,0.9490427 C01 [X(C10H12F2N2O4)] 0.5864411 0.1801007 0.7573312 @ 0.000073689 0.000142296 -0.000122584 0.000061582 -0.000002743 0.000034783 -0.000124903 -0.000040916 -0.000179318 -0.000006868 -0.000012055 0.000016128 -0.000002219 -0.000012813 0.000000240 0.000001152 -0.000002273 -0.000005045 0.000022897 0.000085270 0.000001559 0.000023110 0.000049416 -0.000010799 -0.000079325 0.000002778 0.000069503 0.000071963 0.000043842 0.000002838 -0.000179750 -0.000175589 0.000126703 0.000229624 -0.000028644 0.000013742 -0.000077577 0.000043594 -0.000019382 -0.000006677 -0.000026261 0.000014226 -0.000028986 -0.000015044 -0.000005675 -0.000008861 0.000016454 -0.000013548 0.000025732 -0.000020116 0.000023125 0.000012141 -0.000004928 0.000003797 0.000007524 -0.000029822 0.000000052 -0.000040050 0.000005832 0.000019657 0.000039703 0.000000948 -0.000005633 -0.000040345 -0.000021741 -0.000012245 0.000026855 0.000005896 0.000011943 0.000015974 -0.000012224 0.000002960 -0.000011581 -0.000009487 0.000005032 -0.000005387 -0.000006510 0.000011164 0.000000118 0.000014209 0.000003636 0.000013476 0.000001090 0.000009389 -0.000001949 0.000002843 -0.000000225 -0.000011064 0.000006698 0.000003977 250.11480639999985 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000072257 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12F2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.11480639999985 0 1 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16665.inp" -scrdir="/scratch/" chk=000072257-Freq.chk nprocshared=8 mem=31GB #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 000072257 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 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000321 0.000078 0.067846 0.016615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.245585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.1203592822 204 480 204 68 68 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 30 30 30 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 0 250.11480639999985 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285180 0.000000 3.052563 3.625917 0.000000 4.279325 4.533912 2.920522 0.000000 5.907385 6.333741 3.828904 6.532913 0.000000 6.962257 8.616606 6.174237 8.492266 4.672721 0.000000 3.778837 4.820208 2.389198 5.220191 2.363834 4.114382 0.000000 5.961355 7.142907 4.529054 7.161029 2.341459 2.332849 2.358076 0.000000 3.237037 3.670796 1.495229 4.380243 2.803996 5.576908 1.463373 3.702413 0.000000 2.443842 2.470926 2.442885 4.859348 3.999358 6.431619 2.552174 4.773961 1.560904 0.000000 1.450208 1.426519 2.365268 3.878799 5.221029 7.280832 3.493201 5.837404 2.446972 1.531005 0.000000 2.456430 2.456715 1.482471 2.456383 5.081454 7.428552 3.579927 5.871199 2.423046 2.450798 1.538338 0.000000 2.860754 3.312728 2.434358 1.461536 6.263020 7.997273 4.586934 6.740128 3.719795 3.828567 2.627100 1.531809 0.000000 3.403249 5.048769 2.942544 5.385592 3.634620 3.633631 1.403381 2.722744 2.487800 3.116158 3.682060 3.931758 4.589849 0.000000 5.190033 6.042783 3.448135 6.225538 1.260999 3.656268 1.423469 1.398287 2.468724 3.658147 4.788962 4.762714 5.807089 2.471995 0.000000 4.556165 6.357492 4.208792 6.479833 4.173878 2.436440 2.444104 2.439113 3.768799 4.419538 5.015786 5.260754 5.768655 1.372812 2.912885 0.000000 5.828402 7.396629 4.948543 7.380131 3.685693 1.263424 2.853683 1.428129 4.316329 5.195365 6.053525 6.195798 6.843424 2.448707 2.543400 1.473928 0.000000 4.955295 7.038651 5.251533 7.112722 5.681495 2.930113 3.842548 3.821002 5.023645 5.445380 5.771496 6.100660 6.325970 2.538435 4.420548 1.507969 2.554275 0.000000 4.247070 4.251704 2.135444 4.830094 2.229317 5.959819 2.057990 3.817240 1.102517 2.227640 3.243609 3.044047 4.411101 3.357629 2.430188 4.500866 4.741555 5.873914 0.000000 3.313958 2.532876 3.140086 5.388267 4.197607 7.215341 3.328492 5.383751 2.201162 1.101955 2.158551 2.982694 4.462443 4.111801 4.164414 5.374305 5.991768 6.467621 2.366352 0.000000 2.511613 3.016073 3.247444 5.709300 4.242333 5.999070 2.627320 4.594179 2.230051 1.100350 2.189038 3.358558 4.567494 2.874510 3.707480 4.011161 4.831059 4.922293 2.953449 1.787632 0.000000 3.368065 2.570276 2.134075 2.658364 5.298363 8.231264 4.233490 6.473173 2.879136 2.871301 2.162604 1.109452 2.172569 4.834414 5.237276 6.179850 6.982613 7.124040 3.132613 3.002766 3.917431 0.000000 2.580092 3.776282 2.651759 2.138654 6.342348 7.390468 4.399893 6.422266 3.860974 4.010371 2.884408 2.170899 1.107379 4.078460 5.681535 5.117149 6.305566 5.474044 4.725819 4.845694 4.528696 3.088749 0.000000 3.085597 3.116912 3.399724 2.053659 7.191484 8.960416 5.502101 7.728143 4.538430 4.328045 2.909739 2.171704 1.102166 5.467203 6.766051 6.658933 7.803783 7.116736 5.210371 4.834578 5.037274 2.527116 1.801826 0.000000 2.431312 4.335775 2.746380 4.847932 4.474092 4.572452 2.112733 3.812757 2.621025 2.859731 3.001940 3.372486 3.858323 1.093115 3.419470 2.156580 3.461177 2.796493 3.673204 3.951508 2.647628 4.389478 3.250304 4.631836 0.000000 6.957972 8.031438 5.368569 7.968792 2.534937 2.520375 3.280536 1.025422 4.515948 5.619683 6.757326 6.743959 7.644877 3.748160 2.058949 3.364226 2.094556 4.637223 4.435176 6.115993 5.459824 7.261886 7.372200 8.648863 4.837934 0.000000 4.512843 4.986517 2.550835 0.991630 5.880016 7.798852 4.706793 6.456466 4.030285 4.813456 4.100084 2.634163 2.007860 4.934362 5.577484 5.948259 6.719611 6.667213 4.415750 5.396681 5.644595 2.921907 2.410167 2.880323 4.568889 7.214191 0.000000 5.613352 7.644995 6.140469 8.140620 6.153989 2.891201 4.486699 4.161434 5.717098 5.996704 6.453509 6.958050 7.280509 3.274636 4.916769 2.160822 2.830195 1.104852 6.522469 6.956680 5.310683 7.960928 6.446918 8.024129 3.589233 4.861758 7.717225 0.000000 4.258787 6.462361 5.074662 6.669320 6.188277 4.014371 4.075017 4.608836 5.009714 5.211330 5.277747 5.684048 5.759555 2.672735 4.946827 2.170228 3.491600 1.103073 5.983697 6.277219 4.695556 6.758951 4.834688 6.439688 2.472863 5.512137 6.359125 1.795476 0.000000 5.731885 7.846306 5.722411 7.326208 6.145908 2.929953 4.473240 4.167289 5.679242 6.288162 6.534034 6.654288 6.713827 3.254536 4.908814 2.161534 2.848441 1.105068 6.479392 7.324284 5.877633 7.678375 5.812707 7.552852 3.548333 4.872393 6.803724 1.768247 1.794904 0.000000 C10H12F2N2O4 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 0 250.11480639999985 AuxInfo=1/0/N:18,10,14,13,16,12,9,17,15,11,1,2,8,7,4,6,5,3/E:(11,12)/CRV:3.3,5.3,8.3,9.3,16.1,17.1/rA:30FFOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s9;s1s2s10;s3s11;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s9;s10;s10;s12;s13;s13;s14;s8;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6734527 0.2354628 0.2221577 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= 8778 NPrTT= 45564 LenC2= 7840 LenP2D= 25877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -996.817434331143 -996.303213426745 0.514220904398 -996.920511197137 -0.617297770392 -997.217014590982 -0.296503393845 -997.226034307659 -0.009019716677 -997.230627237193 -0.004592929534 -997.231143418130 -0.000516180937 -997.231278014043 -0.000134595913 -997.231302491730 -0.000024477687 -997.231305668115 -0.000003176385 -997.231309901751 -0.000004233636 -997.231309732862 0.000000168889 -997.231310205567 -0.000000472704 -997.231310278408 -0.000000072841 -997.231310344066 -0.000000065658 -997.231310346681 -0.000000002614 -997.231310346911 -0.000000000230 -997.231310346960 -0.000000000049 -997.231310346926 0.000000000034 -997.231310347 19 9.928816437351e+02 -5.162283665831e+03 1.761050352467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 3.34D+02 1.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 1.79D+02 2.40D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 5.60D-01 9.25D-02. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 4.72D-04 1.94D-03. 74 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 9.39D-08 3.10D-05. 11 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 5.81D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.85D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.92D-15 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.670 -12.363 137.086 -5.105 0.712 92.544 322.592 -47.426 260.861 -19.907 -0.393 145.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398S Wed Jun 7 23:13:27 2017 -24.30870 -24.30593 -18.81351 -18.77650 -18.76964 -18.76016 -14.09076 -14.06907 -10.10161 -10.06690 -10.03460 -10.03062 -9.99742 -9.98274 -9.97164 -9.96009 -9.94695 -9.90987 -1.16056 -1.10949 -1.01168 -0.99198 -0.97029 -0.94530 -0.91653 -0.87038 -0.77151 -0.76398 -0.73496 -0.66921 -0.65862 -0.63409 -0.61795 -0.58022 -0.57686 -0.53885 -0.52677 -0.51916 -0.50016 -0.48548 -0.48321 -0.46538 -0.45539 -0.44017 -0.43412 -0.42325 -0.40491 -0.39936 -0.39498 -0.39192 -0.38745 -0.37958 -0.37618 -0.37029 -0.36462 -0.35941 -0.35687 -0.35025 -0.34629 -0.32818 -0.31904 -0.29594 -0.26733 -0.26064 -0.25232 -0.23855 -0.22838 -0.22663 -0.09305 -0.05553 -0.01731 -0.01030 0.01866 0.03388 0.04497 0.05224 0.06710 0.07718 0.08042 0.08539 0.09176 0.10022 0.10998 0.11734 0.12352 0.12577 0.13857 0.14827 0.14890 0.15273 0.16001 0.16730 0.17205 0.17915 0.18862 0.19769 0.21586 0.21988 0.22408 0.23871 0.24907 0.24976 0.26667 0.27403 0.27981 0.28508 0.29167 0.29485 0.30456 0.30818 0.33340 0.33660 0.34404 0.34755 0.35081 0.36348 0.36821 0.37443 0.38778 0.39190 0.41104 0.41998 0.43979 0.44246 0.45448 0.47239 0.48489 0.49809 0.50597 0.52550 0.53833 0.56507 0.58808 0.60494 0.61500 0.63846 0.66132 0.69047 0.70246 0.72566 0.73790 0.75878 0.76821 0.78023 0.79587 0.81041 0.81539 0.81945 0.83786 0.85566 0.87259 0.88906 0.89312 0.91052 0.92045 0.93796 0.94344 0.97866 0.99403 1.00440 1.01380 1.02416 1.03483 1.05387 1.05926 1.07357 1.09658 1.10464 1.11317 1.14210 1.14610 1.16162 1.19590 1.21591 1.24700 1.28821 1.35517 1.36675 1.44206 1.46402 1.63050 1.65764 1.69341 1.75320 1.91293 2.00891 22.28925 22.33644 22.38101 22.48546 22.50489 22.52712 22.57217 22.59999 22.60606 22.71274 31.44105 31.45533 41.46851 41.51205 41.52194 41.54387 52.96382 52.98263 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 F F O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.197396 -0.176323 -0.281326 -0.428505 -0.261916 -0.233856 -0.177149 -0.404441 -0.031270 -0.548221 0.323365 -0.108687 -0.336134 -0.227924 0.223624 0.241673 0.097221 -0.761353 0.284674 0.281116 0.285703 0.259404 0.215518 0.234511 0.289317 0.364424 0.358129 0.249298 0.216753 0.249771 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 F F O O O O N N C C C C C C C C C C -0.197396 -0.176323 -0.281326 -0.070376 -0.261916 -0.233856 -0.177149 -0.040017 0.253404 0.018597 0.323365 0.150717 0.113896 0.061393 0.223624 0.241673 0.097221 -0.045531 0.00000 5.83921988e-01 1.69595364e-01 -7.61782815e-01 1.76669925e+02 -1.23626146e+01 1.37086362e+02 -5.10451784e+00 7.12221377e-01 9.25444280e+01 -10.0617 -0.0007 -0.0002 0.0006 7.1797 9.9628 31.9138 39.9016 55.1546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8924 39.8565 54.8268 74.4123 101.8105 112.8221 126.5754 154.7708 158.4104 175.4249 228.8872 249.7653 273.3626 276.7087 299.5874 344.2707 369.0888 380.5724 401.0072 418.8734 456.5085 461.9208 511.1642 530.2027 549.1054 583.4031 615.5348 672.0896 699.0183 707.2904 719.2869 747.4519 761.8644 784.0794 813.9839 843.6888 896.7766 902.8230 909.2812 974.4175 989.7654 1007.3470 1025.1094 1050.5922 1053.1355 1082.5555 1103.4000 1135.1850 1141.9501 1155.2024 1187.2260 1225.0242 1232.5034 1265.0166 1267.5485 1287.9113 1301.9346 1324.4960 1346.3104 1347.3378 1370.8356 1386.2121 1387.2933 1407.2894 1433.8535 1450.3113 1454.0009 1459.0440 1471.8243 1622.1348 1642.8954 1672.4313 2989.7063 2992.4724 3006.6780 3050.8915 3066.7060 3070.9401 3097.5658 3099.4549 3122.5608 3171.7993 3522.4469 3558.1403 5.9474 6.5424 7.7476 6.2508 3.3687 1.3658 2.6228 5.4131 4.4057 7.5742 8.0116 6.5416 4.2584 3.7591 4.6247 3.5392 4.6527 8.7254 3.8133 1.2433 4.1688 6.3653 3.8248 5.3577 5.1710 8.3431 5.3640 3.8886 3.0831 5.1547 4.0493 6.9788 4.9341 2.1246 2.9697 3.0264 1.4729 2.4000 4.4172 4.7858 2.5543 2.4114 2.0796 1.8804 2.2124 2.7427 2.4979 3.9586 4.5252 2.2780 1.2710 1.9164 4.4040 1.7346 1.5537 1.5881 1.4754 1.4767 1.6805 1.4787 1.7900 1.9267 1.3356 1.2688 1.9204 1.0436 1.0955 1.0844 1.0813 6.1482 8.8809 6.1290 1.0364 1.0802 1.0676 1.0624 1.0863 1.0974 1.1004 1.1007 1.1041 1.0939 1.0770 1.0661 0.0036 0.0061 0.0137 0.0204 0.0206 0.0102 0.0248 0.0764 0.0651 0.1373 0.2473 0.2404 0.1875 0.1696 0.2446 0.2471 0.3734 0.7446 0.3613 0.1285 0.5119 0.8002 0.5888 0.8874 0.9186 1.6731 1.1974 1.0349 0.8876 1.5193 1.2343 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