Gaussian 09 GINC-KIMIK2032 CBGUSER 000226078 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29998.inp" -scrdir="/scratch/" chk=000226078.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 3 3 6 6 8 9 12 7 10 11 13 7 14 15 16 10 17 18 11 19 20 21 22 23 24 1.2214 1.2175 1.5288 1.5568 1.5424 1.5442 1.1141 1.5449 1.5444 1.5452 1.112 1.5382 1.1209 1.1117 1.1042 1.5409 1.1053 1.105 1.5416 1.1041 1.1054 1.1052 1.1041 1.1045 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 6 6 6 8 8 9 7 7 7 10 10 11 3 3 3 4 4 7 5 5 5 6 6 15 4 4 4 10 10 17 4 4 4 11 11 19 5 5 5 8 8 21 5 5 5 9 9 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 6 6 8 9 12 9 12 12 10 11 13 11 13 13 4 7 14 7 14 14 6 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 124.5722 115.9642 119.4613 110.0861 107.2049 109.5626 109.2672 110.2524 110.4175 108.8939 109.266 109.4967 109.3742 109.9028 109.8873 109.0376 112.3521 105.7273 110.2721 109.0338 110.2773 109.4347 109.7388 110.5479 111.1447 110.1675 105.7633 110.0284 109.5812 110.6188 110.41 110.5008 105.6189 109.8924 110.5201 109.4349 110.6795 110.3734 105.868 109.8507 110.0384 110.0361 110.3118 110.4452 106.0993 109.9194 109.8548 110.1287 110.321 110.5053 106.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 8 8 8 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 8 8 8 12 12 12 10 10 10 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 10 10 10 13 13 13 3 3 3 4 4 4 14 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 7 14 4 7 14 3 7 14 3 7 14 3 7 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 6 15 16 6 15 16 6 15 16 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 5 15 16 5 15 16 5 15 16 5 21 22 5 21 22 5 21 22 5 23 24 5 23 24 5 23 24 -62.0407 175.3988 55.0618 118.4877 -4.0728 -124.4098 -67.7272 56.0743 177.2885 173.52 -62.6785 58.5358 53.6784 177.48 -61.3058 -58.3532 -179.9298 64.02 59.1278 -62.4487 -178.499 -179.3463 59.0771 -56.9732 59.63 -62.8106 -179.0197 -59.6507 177.9088 61.6997 178.9234 56.4829 -59.7263 -62.1606 60.0479 176.3262 57.2496 179.4582 -64.2635 177.6489 -60.1426 56.1357 59.9354 -61.7001 -178.2641 -59.4074 178.9571 62.393 179.8747 58.2392 -58.3249 -60.2676 178.1597 61.7134 58.8452 -62.7275 -179.1738 179.5726 57.9999 -58.4465 125.7771 4.4142 -112.4806 3.9165 -117.4464 125.6588 -116.5539 122.0831 5.1884 0.3437 121.8156 -121.2123 121.4248 -117.1032 -0.1312 -122.0992 -0.6273 116.3448 0.6091 121.9028 -121.1476 122.9552 -115.7511 1.1985 -120.1773 1.1165 118.0661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4163 LenP2D= 15201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.65D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00246 0.00518 0.00554 0.01839 0.01977 0.02252 0.02940 0.03066 0.03685 0.04194 0.04309 0.04334 0.04479 0.04614 0.04690 0.04889 0.04958 0.05249 0.05309 0.05842 0.06387 0.06915 0.07259 0.07754 0.07780 0.07837 0.07857 0.07893 0.08003 0.08316 0.08489 0.08645 0.09376 0.11253 0.12699 0.15243 0.17451 0.18623 0.20232 0.24761 0.25062 0.25268 0.26059 0.26130 0.26970 0.27454 0.28021 0.28405 0.29143 0.31354 0.31539 0.32204 0.32418 0.33090 0.33098 0.33106 0.33140 0.33193 0.33209 0.33235 0.33252 0.33252 0.33941 0.69872 0.96006 RFO step: Lambda=-7.47951376D-07. 1 2 3 0.00124902 0.00000221 0.00000000 0.00000225 0.00000084 0.00000084 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 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 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 2.43435 2.43020 2.91988 2.94735 2.92948 2.93730 2.08930 2.93198 2.93266 2.93308 2.09099 2.92889 2.08458 2.08748 2.08883 2.96220 2.08965 2.08776 2.96230 2.09146 2.08949 2.08885 2.09045 2.09017 2.09117 2.16905 2.02307 2.08995 1.93056 1.85854 1.90393 1.91008 1.93479 1.92451 1.90447 1.90901 1.90387 1.90977 1.91728 1.91932 1.88888 1.96886 1.79803 1.92632 1.90209 1.97382 1.91450 1.91649 1.93021 1.90703 1.91471 1.88050 1.91841 1.88715 1.93009 1.93371 1.93371 1.85957 1.92094 1.91971 1.88990 1.93826 1.93313 1.86048 1.91311 1.91193 1.91114 1.92575 1.93292 1.86847 1.90937 1.91073 1.91680 1.93141 1.93204 1.86302 -1.37510 2.77158 0.63755 1.71777 -0.41873 -2.55277 -1.17675 0.98552 -3.12019 3.03254 -1.08837 1.08910 0.95577 3.11803 -0.98768 -0.99820 -3.11106 1.14235 1.04416 -1.06870 -3.09847 -3.11253 1.05780 -0.97198 1.07136 -1.06968 -3.09643 -1.01589 3.12626 1.09951 3.13463 0.99360 -1.03315 -1.07371 1.02227 3.09529 1.01491 3.11088 -1.09928 3.11480 -1.07241 1.00061 1.05506 -1.06027 -3.10443 -1.03308 3.13478 1.09061 3.14145 1.02612 -1.01804 -1.02474 3.13924 1.09908 1.06061 -1.05859 -3.09875 -3.11516 1.04882 -0.99134 2.16643 0.06471 -1.99324 0.05108 -2.05065 2.17459 -2.08481 2.09664 0.03869 -0.01940 2.08757 -2.12997 2.06524 -2.11097 -0.04533 -2.15782 -0.05085 2.01480 -0.03101 2.07566 -2.14562 2.09907 -2.07746 -0.01554 -2.12033 -0.01367 2.04824 0.00017 0.00058 -0.00031 -0.00002 -0.00001 -0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00007 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00007 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00017 -0.00003 0.00012 -0.00006 -0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00022 0.00003 0.00007 0.00000 -0.00012 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00007 0.00002 -0.00008 0.00002 -0.00003 0.00000 0.00013 -0.00038 -0.00022 0.00008 0.00027 0.00012 -0.00010 0.00010 0.00009 -0.00004 -0.00004 -0.00001 -0.00002 0.00012 -0.00001 -0.00006 -0.00001 -0.00001 -0.00005 0.00007 -0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00008 0.00000 0.00001 -0.00007 0.00003 -0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00004 0.00293 0.00299 0.00318 0.00316 0.00322 0.00341 0.00004 -0.00030 0.00010 0.00002 -0.00032 0.00008 0.00002 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0.00021 0.00013 -0.00036 -0.00013 -0.00003 0.00000 0.00007 -0.00015 0.00001 0.00010 0.00009 -0.00014 -0.00017 0.00006 0.00008 0.00008 0.00010 -0.00034 -0.00014 0.00013 0.00014 0.00010 0.00002 -0.00030 0.00018 0.00002 -0.00002 0.00010 0.00004 -0.00029 0.00001 0.00007 0.00009 0.00008 0.00117 0.00090 0.00093 0.00149 0.00122 0.00126 0.00040 0.00056 0.00024 0.00056 0.00072 0.00040 0.00051 0.00068 0.00035 0.00096 0.00092 0.00101 0.00077 0.00072 0.00081 0.00101 0.00097 0.00105 0.00060 0.00060 0.00074 0.00084 0.00084 0.00098 0.00054 0.00053 0.00068 0.00044 0.00024 0.00040 0.00043 0.00023 0.00039 0.00067 0.00047 0.00063 0.00113 0.00128 0.00123 0.00109 0.00125 0.00120 0.00079 0.00095 0.00090 0.00082 0.00090 0.00096 0.00053 0.00061 0.00067 0.00076 0.00084 0.00090 -0.00068 -0.00057 -0.00060 -0.00098 -0.00087 -0.00091 -0.00052 -0.00041 -0.00044 -0.00152 -0.00186 -0.00174 -0.00159 -0.00194 -0.00182 -0.00141 -0.00176 -0.00164 -0.00126 -0.00155 -0.00136 -0.00153 -0.00182 -0.00162 -0.00123 -0.00153 -0.00133 0.00024 0.00068 -0.00117 0.00002 -0.00009 -0.00013 -0.00009 -0.00012 0.00008 -0.00002 0.00003 0.00017 0.00016 -0.00003 -0.00006 0.00016 0.00007 0.00001 0.00011 0.00000 0.00001 0.00005 -0.00007 -0.00004 -0.00001 0.00004 0.00001 -0.00003 -0.00012 -0.00008 -0.00007 -0.00002 0.00017 0.00011 -0.00029 0.00019 -0.00020 0.00011 0.00002 0.00017 0.00030 -0.00041 -0.00001 0.00021 -0.00009 -0.00001 -0.00013 0.00010 0.00016 -0.00019 -0.00003 0.00008 0.00006 -0.00003 -0.00018 0.00001 0.00006 0.00007 0.00005 -0.00027 -0.00016 0.00011 0.00013 0.00015 -0.00002 -0.00022 0.00018 0.00002 -0.00009 0.00013 0.00003 -0.00025 0.00002 0.00002 0.00006 0.00012 0.00410 0.00388 0.00412 0.00465 0.00443 0.00467 0.00044 0.00027 0.00034 0.00058 0.00041 0.00048 0.00053 0.00036 0.00043 0.00083 0.00080 0.00084 0.00065 0.00062 0.00065 0.00088 0.00085 0.00089 0.00035 0.00037 0.00043 0.00055 0.00057 0.00063 0.00028 0.00030 0.00036 0.00013 -0.00012 0.00015 0.00020 -0.00005 0.00022 0.00040 0.00015 0.00042 0.00098 0.00110 0.00097 0.00086 0.00099 0.00086 0.00057 0.00069 0.00056 0.00054 0.00065 0.00064 0.00036 0.00047 0.00046 0.00056 0.00068 0.00066 -0.00029 -0.00022 -0.00019 -0.00055 -0.00048 -0.00045 -0.00059 -0.00052 -0.00049 -0.00117 -0.00144 -0.00133 -0.00116 -0.00143 -0.00132 -0.00103 -0.00131 -0.00119 -0.00086 -0.00115 -0.00094 -0.00110 -0.00138 -0.00118 -0.00077 -0.00105 -0.00085 2.43459 2.43087 2.91870 2.94737 2.92939 2.93717 2.08921 2.93186 2.93273 2.93306 2.09102 2.92906 2.08474 2.08746 2.08876 2.96236 2.08973 2.08777 2.96241 2.09146 2.08949 2.08889 2.09038 2.09013 2.09117 2.16909 2.02307 2.08992 1.93045 1.85846 1.90386 1.91005 1.93496 1.92462 1.90418 1.90919 1.90367 1.90988 1.91730 1.91949 1.88918 1.96845 1.79802 1.92654 1.90200 1.97381 1.91436 1.91659 1.93037 1.90685 1.91469 1.88059 1.91847 1.88712 1.92991 1.93372 1.93377 1.85963 1.92099 1.91944 1.88973 1.93836 1.93326 1.86063 1.91309 1.91171 1.91132 1.92577 1.93283 1.86859 1.90939 1.91048 1.91682 1.93144 1.93210 1.86314 -1.37101 2.77546 0.64167 1.72242 -0.41430 -2.54810 -1.17632 0.98578 -3.11985 3.03312 -1.08797 1.08958 0.95629 3.11839 -0.98724 -0.99737 -3.11025 1.14319 1.04481 -1.06808 -3.09782 -3.11165 1.05865 -0.97109 1.07171 -1.06931 -3.09600 -1.01534 3.12683 1.10014 3.13492 0.99390 -1.03279 -1.07358 1.02215 3.09544 1.01511 3.11084 -1.09906 3.11520 -1.07226 1.00103 1.05604 -1.05917 -3.10346 -1.03222 3.13576 1.09147 -3.14117 1.02682 -1.01748 -1.02420 3.13989 1.09972 1.06097 -1.05812 -3.09829 -3.11460 1.04949 -0.99068 2.16615 0.06449 -1.99344 0.05053 -2.05113 2.17413 -2.08540 2.09613 0.03820 -0.02058 2.08612 -2.13130 2.06408 -2.11240 -0.04665 -2.15885 -0.05215 2.01361 -0.03187 2.07451 -2.14656 2.09797 -2.07884 -0.01672 -2.12110 -0.01472 2.04739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000580 0.000056 0.009444 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.770205e-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 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 3 3 6 6 8 9 12 7 10 11 13 7 14 15 16 10 17 18 11 19 20 21 22 23 24 1.2882 1.286 1.5451 1.5597 1.5502 1.5544 1.1056 1.5515 1.5519 1.5521 1.1065 1.5499 1.1031 1.1046 1.1054 1.5675 1.1058 1.1048 1.5676 1.1068 1.1057 1.1054 1.1062 1.1061 1.1066 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-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 = 0.0001|-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 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 1 1 2 6 6 6 8 8 9 7 7 7 10 10 11 3 3 3 4 4 7 5 5 5 6 6 15 4 4 4 10 10 17 4 4 4 11 11 19 5 5 5 8 8 21 5 5 5 9 9 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 6 6 8 9 12 9 12 12 10 11 13 11 13 13 4 7 14 7 14 14 6 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 124.2775 115.9131 119.7452 110.6131 106.4866 109.0871 109.4393 110.8554 110.2666 109.1183 109.378 109.0837 109.422 109.8522 109.9688 108.2247 112.8072 103.0197 110.3703 108.9818 113.0916 109.6925 109.8068 110.593 109.2649 109.7049 107.7447 109.9167 108.1255 110.5862 110.7935 110.7934 106.5452 110.0619 109.9912 108.2832 111.054 110.7604 106.5977 109.6131 109.5456 109.5004 110.3372 110.7481 107.0553 109.3986 109.4769 109.8246 110.6619 110.6979 106.7432 -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 = -0.0001|-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 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 1 1 1 2 2 2 8 8 8 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 8 8 8 12 12 12 10 10 10 11 11 11 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 10 10 10 13 13 13 3 3 3 4 4 4 14 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 7 14 4 7 14 3 7 14 3 7 14 3 7 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 6 15 16 6 15 16 6 15 16 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 5 15 16 5 15 16 5 15 16 5 21 22 5 21 22 5 21 22 5 23 24 5 23 24 5 23 -78.7877 158.8 36.5287 98.4208 -23.9915 -146.2628 -67.4229 56.466 -178.7739 173.752 -62.3592 62.401 54.7614 178.6502 -56.5896 -57.1926 -178.2505 65.4521 59.826 -61.2319 -177.5293 -178.3349 60.6072 -55.6902 61.3842 -61.288 -177.4124 -58.2063 179.1215 62.9971 179.6013 56.9292 -59.1953 -61.519 58.5716 177.3469 58.15 178.2406 -62.9841 178.4649 -61.4446 57.3308 60.4505 -60.7488 -177.8708 -59.1912 179.6094 62.4874 -180.008 58.7926 -58.3294 -58.7133 179.8651 62.9727 60.7686 -60.653 -177.5454 -178.4855 60.0929 -56.7995 124.1276 3.7074 -114.2044 2.9267 -117.4935 124.5947 -119.451 120.1289 2.217 -1.1118 119.6089 -122.0385 118.3295 -120.9499 -2.5972 -123.634 -2.9134 115.4393 -1.7765 118.9263 -122.9348 120.2678 -119.0295 -0.8905 -121.4861 -0.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.159125 0.000000 1.221378 1.217536 0.000000 2.909949 3.423892 2.512632 0.000000 4.682340 3.892397 3.669638 2.593554 0.000000 2.337483 2.377064 1.528761 1.556785 2.516797 0.000000 3.654905 2.738070 2.547885 2.539489 1.544931 1.538195 0.000000 3.601036 3.530932 3.046782 1.542361 2.525001 2.540020 2.951042 0.000000 4.281576 4.724666 3.848584 1.544172 2.527380 2.496031 2.964564 2.516968 0.000000 4.582125 3.813531 3.683072 2.526069 1.544409 2.965976 2.513418 1.540865 2.951173 0.000000 5.128594 4.933067 4.363196 2.526082 1.545247 2.920618 2.519922 2.955128 1.541635 2.521183 0.000000 2.595018 3.778929 2.700169 1.114123 3.707589 2.196899 3.503723 2.193126 2.196835 3.499308 3.501024 0.000000 5.641077 4.555221 4.545411 3.705511 1.111958 3.483630 2.184026 3.494004 3.495922 2.188809 2.189346 4.819542 0.000000 2.572393 3.081008 2.126647 2.195067 3.248834 1.120943 2.194918 3.507167 2.706864 3.966654 3.270372 2.534879 4.140066 0.000000 3.768028 2.217963 2.550341 3.278244 2.186944 2.198983 1.111676 3.328097 3.968564 2.749908 3.490171 4.167598 2.520416 2.959195 0.000000 4.258072 3.432447 3.231969 3.318888 2.191726 2.180947 1.104222 3.974981 3.403745 3.483853 2.802178 4.213204 2.503325 2.309355 1.766943 0.000000 4.380539 4.571376 4.025513 2.177882 3.280018 3.501030 3.962935 1.105275 2.769958 2.187179 3.359529 2.518158 4.177713 4.346615 4.403240 4.932309 0.000000 3.184477 3.024564 2.728922 2.190975 3.285310 2.822137 3.361156 1.105039 3.488177 2.188156 3.969015 2.520523 4.181324 3.846539 3.431332 4.441356 1.760802 0.000000 4.403677 5.118039 4.123602 2.190596 3.294236 2.756006 3.387974 3.486019 1.104080 3.968441 2.190384 2.519689 4.191148 2.493991 4.460840 3.536014 3.770146 4.346435 0.000000 4.966808 5.558814 4.671992 2.177690 3.273360 3.467963 3.968772 2.761933 1.105415 3.340820 2.187494 2.524370 4.170122 3.721738 4.908456 4.473477 2.554158 3.767935 1.763048 0.000000 4.702370 3.491218 3.714988 3.282349 2.185511 3.379471 2.765574 2.185886 3.962822 1.105221 3.487488 4.180495 2.515152 4.457293 2.537108 3.761601 2.908896 2.311554 4.923768 4.415195 0.000000 5.587929 4.898589 4.756018 3.278659 2.184614 3.971611 3.480507 2.186713 3.353290 1.104060 2.780315 4.183159 2.515090 4.903698 3.755937 4.339442 2.311976 2.905915 4.429694 3.440483 1.765562 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0.01895 0.08770 0.00572 -0.12434 0.01451 -0.00217 0.00226 0.00402 0.02606 0.00592 0.06663 0.00154 0.01308 -0.00746 0.02543 0.01090 0.01675 0.04452 0.05698 0.06095 -0.01196 0.02232 -0.01110 0.06093 -0.05424 -0.01265 0.01998 -0.01911 -0.00865 0.00583 0.03154 -0.03891 -0.04610 -0.01945 -0.05039 -0.03251 -0.03139 -0.05707 -0.02963 -0.07248 -0.13303 -0.04726 0.02914 -0.04521 0.02075 -0.02323 -0.00151 0.01613 0.06289 0.05424 0.01297 -0.06264 -0.03521 -0.06422 -0.01696 0.04951 -0.07217 -0.04299 -0.04256 -0.00804 0.00357 0.10978 -0.05583 -0.11015 -0.02478 0.00850 -0.17149 -0.31974 -0.35797 0.01067 0.14591 -0.00643 -0.04368 0.47157 -0.37188 0.32546 0.11471 0.38963 0.29401 0.63767 -0.47918 -0.57246 0.06173 -0.05102 -0.31871 -0.46314 0.10709 0.28290 -0.01031 0.01459 -0.01154 -0.00107 0.00857 -0.00285 0.00037 -0.00208 0.00940 0.00084 0.00105 0.00060 0.00025 0.00056 0.00100 -0.00024 0.00032 -0.00009 -0.00039 -0.00084 0.00053 0.00340 0.00100 -0.00332 0.00192 -0.00416 -0.00422 -0.00181 -0.01254 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-0.03941 -0.01378 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13261 0.85893 0.98197 0.91127 1.18774 1.13384 1.02613 0.33746 0.30253 0.31635 1.13260 0.85892 0.98269 0.90312 1.29502 0.95847 1.09676 0.40424 0.19119 0.36070 1.15956 0.83054 0.90686 0.56074 1.03111 0.96214 0.96943 0.18706 0.04956 0.25850 1.17433 0.81409 0.72249 0.59657 0.87167 0.89208 0.85018 0.08701 0.09157 0.03597 1.17433 0.81412 0.72244 0.57546 0.86099 0.88093 0.86969 0.04897 0.07821 0.05037 1.17442 0.81395 0.73932 0.59235 0.75647 0.91770 0.90038 0.02317 0.12266 0.07310 1.17424 0.81420 0.72017 0.63856 0.88352 0.89750 0.90038 0.10129 0.16656 0.20568 1.17426 0.81423 0.72129 0.62549 0.91150 0.86763 0.89171 0.21733 0.09754 0.16244 1.17428 0.81422 0.72174 0.62854 0.86716 0.89144 0.90730 0.11577 0.16893 0.20055 1.17427 0.81423 0.72276 0.61794 0.90960 0.89368 0.86327 0.19907 0.18651 0.07723 1.17428 0.81424 0.72285 0.61666 0.89748 0.85979 0.90850 0.17271 0.07692 0.20836 0.51158 0.22977 0.51604 0.27172 0.50786 0.22116 0.50388 0.24014 0.51633 0.26253 0.51578 0.26267 0.51658 0.24621 0.51733 0.25676 0.51546 0.26141 0.51623 0.25552 0.51728 0.26804 0.51692 0.26894 0.51761 0.26745 -4.0263 -0.7608 0.8085 4.1766 -76.6178 -67.3165 -63.0354 -0.6466 2.3578 -1.5084 -7.6279 1.6734 5.9545 -0.6466 2.3578 -1.5084 -17.3820 -0.7215 2.6357 -1.3593 0.3110 3.7806 6.5413 -1.5209 1.6903 -4.5505 -1235.6718 -454.0873 -384.4794 -9.8693 32.3199 -12.7582 -13.9288 8.4362 -13.3554 -288.9536 -249.2799 -137.7090 -11.2461 1.7793 -1.7929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275809 0.000000 1.288201 1.286005 0.000000 3.099701 3.325627 2.515424 0.000000 4.821254 3.860309 3.692572 2.616693 0.000000 2.405528 2.452134 1.545131 1.559669 2.535769 0.000000 3.715995 2.850186 2.578030 2.552969 1.551536 1.549904 0.000000 3.864699 3.296543 3.053732 1.550217 2.549244 2.556982 2.980405 0.000000 4.423388 4.684295 3.859341 1.554354 2.546099 2.494906 2.962474 2.534373 0.000000 4.798365 3.614929 3.691832 2.552626 1.551895 2.984279 2.528410 1.567529 2.986084 0.000000 5.279416 4.933694 4.402894 2.558318 1.552119 2.952998 2.532665 2.972998 1.567582 2.533647 0.000000 2.800230 3.669133 2.693958 1.105612 3.722075 2.186942 3.506178 2.201343 2.197485 3.524634 3.524783 0.000000 5.749807 4.535720 4.558852 3.723148 1.106504 3.493671 2.180417 3.515424 3.513948 2.190666 2.192362 4.828446 0.000000 2.459648 3.211045 2.090998 2.183728 3.301232 1.103114 2.227145 3.506039 2.727023 3.992839 3.354787 2.485560 4.191625 0.000000 3.789961 2.309200 2.543327 3.266672 2.188384 2.179959 1.104649 3.339268 3.954965 2.750613 3.496242 4.145240 2.523453 2.947512 0.000000 4.247658 3.653362 3.268822 3.320725 2.198981 2.186167 1.105360 3.997536 3.380537 3.499647 2.804765 4.199951 2.509116 2.355726 1.785036 0.000000 4.666902 4.326277 4.033291 2.166229 3.285634 3.503171 3.975859 1.105797 2.754208 2.215995 3.339591 2.517995 4.186703 4.326719 4.411202 4.931127 0.000000 3.483622 2.730140 2.745153 2.197307 3.321143 2.852232 3.412591 1.104797 3.504142 2.215243 3.994802 2.524297 4.214561 3.838075 3.467753 4.488845 1.771769 0.000000 4.467525 5.129621 4.117985 2.194805 3.299751 2.732424 3.359269 3.500728 1.106754 3.994412 2.220080 2.518460 4.194721 2.497448 4.419291 3.478836 3.760169 4.357924 0.000000 5.128524 5.456252 4.668364 2.171853 3.304424 3.459721 3.973361 2.772762 1.105709 3.389555 2.215553 2.506045 4.208557 3.721919 4.902734 4.457091 2.531037 3.768959 1.773873 0.000000 4.886505 3.235900 3.696943 3.292508 2.185870 3.375852 2.765139 2.209835 3.985408 1.105370 3.495750 4.190632 2.514586 4.452227 2.525526 3.768391 2.956443 2.344490 4.930675 4.456654 0.000000 5.826581 4.683257 4.768841 3.313880 2.185917 3.993722 3.491877 2.215730 3.400694 1.106218 2.785709 4.222293 2.511333 4.940308 3.757241 4.349657 2.352444 2.930004 4.473643 3.513832 1.778435 0.000000 6.220545 5.768297 5.335043 3.296952 2.185700 3.959684 3.494968 3.351986 2.214565 2.769880 1.106070 4.198691 2.524275 4.423854 4.342381 3.810622 3.417321 4.429674 2.953560 2.349836 3.777972 2.562730 0.000000 5.706421 5.482460 4.880708 3.325103 2.190581 3.359655 2.793850 3.990545 2.215423 3.498673 1.106601 4.218075 2.508787 3.470103 3.807215 2.611078 4.417201 4.958860 2.356355 2.941031 4.344608 3.782571 1.775717 0.000000 1.9629044 0.8995625 0.8382394 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= 135 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4161 LenP2D= 15142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.44D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.745929949931 -516.876296342222 -0.130366392291 -517.084983396226 -0.208687054004 -517.076638827987 0.008344568239 -517.082628655083 -0.005989827096 -517.097920471803 -0.015291816720 -517.098560552307 -0.000640080505 -517.098579550159 -0.000018997852 -517.098579982197 -0.000000432038 -517.098626805091 -0.000046822895 -517.098627237645 -0.000000432553 -517.098627227463 0.000000010182 -517.098627239966 -0.000000012503 -517.098627245267 -0.000000005301 -517.098627245787 -0.000000000520 -517.098627245850 -0.000000000062 -517.098627245855 -0.000000000005 -517.098627246 17 5.151900786001e+02 -2.566016443226e+03 8.539707289125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58406986e+00 -2.99318856e-01 3.18091423e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049877704 -0.067290077 -0.039498104 0.024758008 0.090961556 0.012107660 -0.057556696 -0.022163638 0.023651157 0.006169510 -0.008645476 -0.005210118 -0.004684587 0.005018428 0.004133081 -0.012690736 -0.010452391 0.008566203 -0.001920726 0.009210003 0.006366529 0.005784246 -0.002476522 -0.008534715 0.001513996 -0.008663895 -0.003667551 -0.005616826 0.010433814 0.001547148 -0.009431622 0.004587580 0.004994651 -0.002002691 0.003845979 0.004000437 0.002135602 -0.002296795 -0.001440261 0.002940730 0.006119224 -0.008905617 -0.000696274 -0.005169321 -0.002191701 -0.000939406 -0.001328355 0.000718836 0.000557645 -0.002612358 0.000432250 0.001555955 -0.000873934 -0.000395234 0.001847422 -0.001653877 0.000593978 0.001697192 0.000111364 -0.001671007 0.000058812 0.000778304 0.001620233 -0.002169654 0.000145805 0.000759647 -0.001182720 0.001524325 -0.000339187 -0.000004882 0.000890259 0.002361687 0.090961556 0.018019880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.112318590094 -517.112514800184 -0.000196210089 -517.112510707692 0.000004092492 -517.112517213707 -0.000006506015 -517.112516619418 0.000000594288 -517.112517470224 -0.000000850805 -517.112509359601 0.000008110623 -517.112509776291 -0.000000416690 -517.112509770036 0.000000006255 -517.112509776612 -0.000000006576 -517.112509783124 -0.000000006512 -517.112509783519 -0.000000000394 -517.112509783587 -0.000000000068 -517.112509783586 0.000000000002 -517.112509784 14 5.146181645106e+02 -2.550204790412e+03 8.465125179412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O 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 -18.801795 -18.798851 -14.200174 -9.962733 -9.923721 -9.910645 -9.906784 -9.906743 -9.900731 -9.899495 -9.895799 -1.106778 -0.953031 -0.801219 -0.724152 -0.694650 -0.675189 -0.620467 -0.557221 -0.551775 -0.530390 -0.479591 -0.474345 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13276 0.85882 0.99100 0.93249 1.12769 1.10326 1.05490 0.32880 0.31223 0.36666 1.13276 0.85882 0.99087 0.92923 1.31859 0.90643 1.06348 0.44066 0.19940 0.37137 1.15976 0.83046 0.90520 0.63351 0.99887 0.93422 0.94827 0.17455 0.03360 0.29333 1.17435 0.81408 0.72388 0.59977 0.86660 0.89134 0.84908 0.08180 0.09660 0.04386 1.17434 0.81413 0.72288 0.58009 0.85738 0.87973 0.86944 0.05293 0.07532 0.05564 1.17446 0.81392 0.74219 0.59609 0.74805 0.91557 0.89663 0.01636 0.12107 0.06849 1.17426 0.81420 0.72176 0.64317 0.88213 0.89500 0.89717 0.10314 0.15063 0.20378 1.17429 0.81424 0.72108 0.63537 0.91257 0.86006 0.88565 0.21266 0.09247 0.16399 1.17431 0.81423 0.72181 0.63621 0.85956 0.88580 0.90533 0.10865 0.17110 0.19652 1.17430 0.81424 0.72269 0.62871 0.90755 0.88925 0.85595 0.19419 0.18993 0.07726 1.17431 0.81425 0.72263 0.62762 0.89218 0.85351 0.90591 0.17078 0.07960 0.20236 0.51561 0.23145 0.51776 0.26888 0.51471 0.21124 0.50733 0.24497 0.51505 0.26420 0.51536 0.26896 0.51501 0.24187 0.51591 0.26027 0.51482 0.26335 0.51529 0.25341 0.51606 0.27546 0.51585 0.27199 0.51612 0.27263 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.208620 -0.211622 0.088241 -0.141367 -0.081867 -0.092838 -0.485239 -0.472395 -0.473514 -0.454071 -0.443143 0.252939 0.213360 0.274046 0.247701 0.220746 0.215677 0.243120 0.223819 0.221834 0.231303 0.208472 0.212161 0.211256 0.00000 -1.69664121e+00 -3.21975040e-01 3.54234281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3124 -0.8184 0.9004 4.4808 -77.3800 -67.5349 -62.7154 -0.3013 2.1970 0.0307 -8.1699 1.6752 6.4947 -0.3013 2.1970 0.0307 -22.2303 -1.4544 3.5457 -2.3081 3.1173 3.6911 6.9723 -1.8945 2.3786 -1.2297 -1274.7570 -469.7448 -380.0876 4.5694 33.9137 -6.9617 -2.0547 10.9109 -2.9767 -297.2151 -249.9637 -139.0869 0.6403 4.4629 0.1868 0 -517.1125098 7.801E-9 1.166E-4 -6.0741099,1.2454579,4.828652,-0.2240285,1.6334272,0.0227918 C01 [X(C8H13N1O2)] -1.6966412 -0.321975 0.3542343 @ 0.000083180 -0.000143092 -0.000028370 0.000067200 0.000588115 -0.000042321 -0.000429604 -0.000451307 0.000231532 -0.000007576 -0.000116352 -0.000017219 -0.000035310 -0.000076211 0.000016395 0.000199304 0.000073252 -0.000237132 -0.000022123 0.000108755 0.000035185 -0.000006146 -0.000008919 0.000020073 0.000015784 0.000000643 -0.000013231 -0.000040909 0.000036188 -0.000021442 -0.000024713 -0.000005133 0.000021752 0.000003722 0.000024851 0.000032869 0.000004252 0.000014364 0.000009132 0.000039386 -0.000029118 0.000055821 0.000009440 -0.000002942 -0.000000438 0.000007770 0.000012070 -0.000022650 -0.000010342 -0.000008056 -0.000018510 0.000015261 -0.000018020 0.000001161 0.000042890 0.000006898 -0.000001919 0.000028431 -0.000005752 -0.000016064 0.000005817 0.000008302 0.000018577 0.000024156 -0.000019483 -0.000010750 0.000027245 0.000011266 -0.000008561 0.000002885 -0.000000320 -0.000003891 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226078 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22427.inp" -scrdir="/scratch/" chk=000226078-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 000226078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000594 0.000156 0.018097 0.005605 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.015562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.9616280198 136 316 136 42 42 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 24 24 24 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275809 0.000000 1.288201 1.286005 0.000000 3.099702 3.325628 2.515424 0.000000 4.821254 3.860309 3.692572 2.616693 0.000000 2.405528 2.452134 1.545132 1.559668 2.535770 0.000000 3.715995 2.850186 2.578030 2.552969 1.551537 1.549905 0.000000 3.864699 3.296544 3.053732 1.550216 2.549244 2.556981 2.980406 0.000000 4.423387 4.684294 3.859341 1.554353 2.546099 2.494905 2.962473 2.534372 0.000000 4.798365 3.614929 3.691832 2.552625 1.551896 2.984279 2.528411 1.567529 2.986084 0.000000 5.279416 4.933694 4.402894 2.558317 1.552119 2.952998 2.532666 2.972997 1.567582 2.533647 0.000000 2.800230 3.669133 2.693959 1.105613 3.722075 2.186942 3.506179 2.201343 2.197485 3.524634 3.524783 0.000000 5.749806 4.535720 4.558852 3.723148 1.106504 3.493671 2.180417 3.515424 3.513947 2.190667 2.192362 4.828446 0.000000 2.459648 3.211044 2.090998 2.183728 3.301232 1.103114 2.227145 3.506039 2.727022 3.992839 3.354787 2.485559 4.191625 0.000000 3.789961 2.309200 2.543326 3.266672 2.188384 2.179959 1.104648 3.339268 3.954964 2.750613 3.496242 4.145240 2.523453 2.947512 0.000000 4.247658 3.653362 3.268822 3.320724 2.198981 2.186167 1.105360 3.997536 3.380536 3.499647 2.804765 4.199951 2.509115 2.355726 1.785037 0.000000 4.666901 4.326277 4.033291 2.166228 3.285634 3.503170 3.975859 1.105797 2.754208 2.215995 3.339591 2.517995 4.186703 4.326719 4.411202 4.931127 0.000000 3.483622 2.730140 2.745153 2.197307 3.321144 2.852233 3.412591 1.104798 3.504142 2.215243 3.994802 2.524298 4.214561 3.838075 3.467753 4.488845 1.771769 0.000000 4.467525 5.129620 4.117985 2.194804 3.299750 2.732424 3.359269 3.500727 1.106754 3.994412 2.220080 2.518459 4.194720 2.497448 4.419290 3.478835 3.760168 4.357924 0.000000 5.128525 5.456253 4.668364 2.171853 3.304424 3.459720 3.973362 2.772761 1.105710 3.389555 2.215553 2.506045 4.208557 3.721919 4.902735 4.457091 2.531037 3.768959 1.773873 0.000000 4.886505 3.235901 3.696943 3.292508 2.185871 3.375853 2.765140 2.209835 3.985408 1.105370 3.495751 4.190633 2.514587 4.452228 2.525526 3.768392 2.956443 2.344490 4.930675 4.456655 0.000000 5.826581 4.683257 4.768841 3.313879 2.185917 3.993722 3.491877 2.215730 3.400694 1.106219 2.785709 4.222293 2.511333 4.940308 3.757241 4.349657 2.352445 2.930005 4.473642 3.513832 1.778435 0.000000 6.220545 5.768297 5.335044 3.296952 2.185700 3.959684 3.494969 3.351986 2.214565 2.769880 1.106070 4.198692 2.524275 4.423855 4.342381 3.810622 3.417322 4.429675 2.953561 2.349836 3.777972 2.562730 0.000000 5.706420 5.482460 4.880708 3.325103 2.190580 3.359655 2.793850 3.990544 2.215423 3.498673 1.106601 4.218075 2.508787 3.470103 3.807215 2.611078 4.417200 4.958860 2.356355 2.941031 4.344608 3.782570 1.775716 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,5,4,6,3,1,2/E:(1,2)(3,4)(10,11)/CRV:10.1,11.1/rA:24O1O1NCCCCCCCCHHHHHHHHHHHHH/rB:;s1s2;;;s3s4;s5s6;s4;s4;s5s8;s5s9;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9629048 0.8995625 0.8382394 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= 4278 NPrTT= 21591 LenC2= 4161 LenP2D= 15142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.44D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.746791759198 -516.877411982882 -0.130620223684 -517.094959753802 -0.217547770920 -517.105994188829 -0.011034435027 -517.110002465601 -0.004008276771 -517.111103582546 -0.001101116946 -517.112494522966 -0.001390940420 -517.112509168851 -0.000014645884 -517.112509913543 -0.000000744692 -517.112500557810 0.000009355733 -517.112500991566 -0.000000433756 -517.112500697375 0.000000294192 -517.112501002470 -0.000000305095 -517.112501015214 -0.000000012744 -517.112501015547 -0.000000000333 -517.112501015689 -0.000000000142 -517.112501015707 -0.000000000018 -517.112501016 17 5.146182010891e+02 -2.550204889705e+03 8.465125595809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691200. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.86D+02 6.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 1.31D+02 1.84D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 5.64D-01 1.48D-01. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 3.11D-04 1.79D-03. 39 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 2.11D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.33D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 6.40D-16 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.521 2.289 94.517 1.910 -0.451 80.829 164.673 17.184 214.735 3.434 -4.112 130.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.300S Sat Dec 9 01:24:35 2017 -18.80180 -18.79886 -14.20018 -9.96274 -9.92372 -9.91064 -9.90678 -9.90676 -9.90073 -9.89948 -9.89578 -1.10678 -0.95304 -0.80122 -0.72415 -0.69465 -0.67518 -0.62047 -0.55722 -0.55177 -0.53039 -0.47960 -0.47435 -0.46047 -0.44767 -0.43399 -0.42447 -0.39707 -0.36564 -0.35259 -0.34782 -0.34553 -0.33931 -0.33430 -0.33090 -0.29877 -0.27567 -0.26643 -0.26386 -0.26198 -0.24656 -0.23503 -0.12253 0.04328 0.06700 0.08783 0.09736 0.10143 0.10628 0.11343 0.11549 0.12683 0.12909 0.13974 0.14920 0.16615 0.16804 0.17420 0.18075 0.19161 0.19575 0.20978 0.22007 0.23266 0.24412 0.26569 0.27587 0.28191 0.28885 0.29943 0.30117 0.30981 0.31682 0.33045 0.34004 0.34028 0.38116 0.39847 0.41308 0.42436 0.44220 0.45289 0.45727 0.47165 0.47961 0.48219 0.50695 0.51571 0.53822 0.54166 0.55128 0.56464 0.62156 0.62637 0.69772 0.70922 0.73585 0.75028 0.78492 0.80229 0.81677 0.86837 0.89717 0.94316 0.99044 0.99290 1.00344 1.02192 1.03936 1.05351 1.07449 1.08493 1.13142 1.15457 1.17715 1.19416 1.20901 1.25880 1.27035 1.34913 1.44460 1.45758 1.61063 1.65935 1.71608 22.41316 22.58211 22.59907 22.61269 22.63089 22.65931 22.66603 22.71289 31.29719 41.46613 41.54212 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.208617 -0.211600 0.088304 -0.141649 -0.081683 -0.093174 -0.485194 -0.471961 -0.473265 -0.454146 -0.443322 0.252976 0.213323 0.274124 0.247719 0.220777 0.215577 0.243026 0.223780 0.221785 0.231289 0.208460 0.212187 0.211284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.208617 -0.211600 0.088304 0.111327 0.131640 0.180950 -0.016698 -0.013358 -0.027700 -0.014397 -0.019851 0.00000 -1.70928784e+00 2.85196267e-01 -3.23187967e-01 1.01521302e+02 2.28879140e+00 9.45165448e+01 1.91012071e+00 -4.50866771e-01 8.08290681e+01 -13.6689 -0.0008 -0.0007 0.0004 7.8670 22.7280 46.6807 64.0039 167.2178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2667 62.9094 167.1602 192.8542 263.9973 305.7381 350.7807 373.4032 404.9010 504.3277 551.9875 592.8635 630.3104 691.7137 769.9746 791.6143 801.0691 815.0141 823.5732 869.0100 894.3531 909.9448 959.5407 960.4846 974.0825 1052.1035 1067.2722 1080.6489 1088.6125 1103.6804 1134.0137 1157.1893 1182.4328 1207.8721 1224.2266 1229.5400 1242.9904 1272.7862 1282.3886 1294.1578 1306.5073 1318.5209 1323.8453 1325.9533 1333.3379 1354.7896 1361.5557 1421.2860 1460.9951 1464.4741 1475.3951 1479.5660 1496.4913 2981.1283 2988.5691 2996.1212 3000.7055 3004.3567 3023.9457 3031.2524 3034.3174 3040.5191 3053.4497 3057.5122 3066.7188 3071.2434 4.4564 4.4174 2.7112 3.4239 2.1237 3.7221 2.3318 2.3698 3.5943 4.2628 4.0509 5.5229 6.5283 4.6615 3.1249 1.9189 2.2093 1.8640 2.3095 2.5804 2.4550 1.6495 2.0609 4.2385 2.4725 2.2290 2.2300 1.7629 1.8891 1.5933 1.0895 1.0285 1.2987 2.2595 1.2143 1.1351 1.9340 1.7037 1.4987 1.6444 1.5555 1.4643 1.3756 1.5820 1.5316 1.4900 1.4404 3.4255 1.1279 1.0758 1.0801 1.0878 1.1019 1.0597 1.0604 1.0641 1.0625 1.0627 1.0830 1.1005 1.0875 1.1026 1.0897 1.1035 1.1029 1.0988 0.0054 0.0103 0.0446 0.0750 0.0872 0.2050 0.1690 0.1947 0.3472 0.6388 0.7272 1.1437 1.5281 1.3141 1.0916 0.7085 0.8353 0.7295 0.9229 1.1481 1.1570 0.8047 1.1180 2.3038 1.3822 1.4537 1.4966 1.2130 1.3190 1.1435 0.8255 0.8115 1.0698 1.9422 1.0723 1.0111 1.7605 1.6262 1.4522 1.6227 1.5644 1.4999 1.4204 1.6388 1.6043 1.6113 1.5733 4.0769 1.4185 1.3594 1.3853 1.4030 1.4539 5.5485 5.5801 5.6278 5.6365 5.6517 5.8348 5.9579 5.8995 6.0055 5.9862 6.0779 6.1115 6.1064 1.0687 0.5243 2.5448 2.4842 0.3000 1.0375 0.5029 0.4861 2.1377 0.2589 3.8401 2.0136 3.4383 1.5711 14.5602 1.6736 9.9421 3.8423 4.8936 3.2958 9.7824 3.2938 0.9333 0.7662 2.4691 0.9615 0.9223 3.3280 0.6066 1.4717 2.6298 0.3774 16.9221 45.5461 2.1013 0.6444 26.0320 4.5338 42.1897 6.5455 1.8601 2.2364 1.2059 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