Gaussian 09 GINC-KIMIK2027 CBGUSER 000278472 EM64L-G09RevD.01 25-Mar-2018 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 210.1665999999999 0 1 AuxInfo=1/0/N:8,17,15,16,13,14,10,11,9,12,3,6,4,7,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s3;s4;s6;s6;s7;s9;s12s13;s10;s11;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19144.inp" -scrdir="/scratch/" chk=000278472.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 000278472 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 32 7 30 31 5 6 8 5 7 9 10 11 12 18 19 20 13 21 15 22 16 23 14 24 14 25 26 17 27 17 28 29 1.3916 0.9915 1.4088 1.0165 1.0093 1.3509 1.4794 1.494 1.4714 1.4203 1.4037 1.4041 1.4041 1.4163 1.0995 1.099 1.0993 1.3936 1.0916 1.3969 1.089 1.3973 1.0888 1.3898 1.0864 1.4019 1.0861 1.0904 1.399 1.0889 1.3985 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 30 5 5 6 5 5 7 1 1 3 3 3 10 2 2 4 3 3 3 18 18 19 4 4 13 6 6 15 6 6 16 7 7 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 32 30 31 31 6 8 8 7 9 9 3 4 4 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 15 22 22 16 23 23 14 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 112.1184 116.2214 116.5963 112.4133 121.8045 122.8456 115.3499 121.7741 119.1112 119.1121 122.3837 109.425 128.1884 120.1159 120.1366 119.7471 120.9846 119.3482 119.5297 111.2002 110.9036 112.4433 107.1676 107.003 107.8761 121.0061 119.1361 119.8572 119.9707 119.7024 120.3268 119.9729 119.804 120.2192 119.9798 119.8886 120.1292 119.6797 120.2276 120.0923 120.6854 119.6859 119.6281 120.2166 119.8539 119.9295 120.2038 119.8309 119.9651 119.8888 120.0425 120.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 30 30 31 31 6 6 8 8 5 5 8 8 5 5 5 6 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 11 11 3 3 10 10 2 2 4 4 4 4 21 21 6 6 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 27 27 11 11 28 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 3 4 4 12 4 12 1 4 1 4 10 11 10 11 18 19 20 18 19 20 1 3 1 3 2 12 2 12 13 21 13 21 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 17 27 17 27 17 28 17 28 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 29 3.5921 -176.9744 23.5257 -160.7572 159.7388 -24.5441 -2.7139 177.9658 177.1666 -2.1537 104.2853 -75.9648 -75.6037 104.1462 -138.9815 101.872 -19.0101 40.9062 -78.2403 160.8776 -53.1629 126.2285 126.2478 -54.3609 -4.0376 -179.7471 176.5517 0.8423 179.6774 -0.5988 -0.8961 178.8277 179.7675 -0.1084 0.0166 -179.8593 -179.7119 -0.4283 0.0389 179.3225 -175.953 3.4901 -0.1728 179.2703 0.2685 -179.9532 -179.4532 0.325 0.0132 -179.9175 179.8882 -0.0424 -0.1245 179.7144 -179.4051 0.4338 -0.4655 179.8143 -179.9072 0.3725 0.4235 -179.8561 -179.3551 0.3653 -0.0983 -179.9236 179.8323 0.007 0.1541 179.9794 -179.6845 0.1407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7945 LenP2D= 26366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.52D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00608 0.01217 0.01458 0.01620 0.01665 0.01742 0.01826 0.01834 0.01942 0.02031 0.02051 0.02072 0.02083 0.02102 0.02105 0.02106 0.02115 0.02116 0.02118 0.02124 0.02148 0.02164 0.02200 0.02355 0.03059 0.04853 0.07108 0.07257 0.14516 0.15849 0.15913 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16011 0.16028 0.16117 0.16406 0.16637 0.21802 0.21999 0.22015 0.22484 0.23002 0.23565 0.24559 0.24970 0.25037 0.25243 0.27264 0.31467 0.33590 0.33677 0.33772 0.33926 0.34617 0.34775 0.34913 0.34936 0.34951 0.35006 0.35081 0.35226 0.35300 0.35832 0.37840 0.40675 0.41177 0.41638 0.42154 0.42898 0.44033 0.44864 0.44989 0.45301 0.45683 0.45822 0.45918 0.46225 0.46604 0.48389 0.49330 0.49670 0.56745 0.61461 RFO step: Lambda=-4.61250150D-07. 1 2 3 0.00136659 0.00000134 0.00000000 0.00000134 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.70557 1.87984 2.62851 1.92940 1.92104 2.61184 2.82927 2.87329 2.80010 2.72509 2.68651 2.69232 2.70075 2.69796 2.09025 2.09402 2.08107 2.66147 2.06979 2.66661 2.07079 2.66969 2.07256 2.65606 2.07390 2.67792 2.06827 2.07157 2.67429 2.07126 2.67175 2.07135 2.07018 1.90909 2.05754 2.08601 2.08937 2.09734 2.14249 2.04259 2.12930 2.08656 2.06731 2.10467 1.95438 2.22390 2.12172 2.10883 2.05238 2.11972 2.09033 2.07280 1.92818 1.95182 1.95178 1.85686 1.88372 1.88761 2.13368 2.06296 2.08636 2.11515 2.08486 2.08302 2.11518 2.08032 2.08634 2.11668 2.07235 2.09412 2.07523 2.10108 2.10682 2.09954 2.08583 2.09769 2.10265 2.08750 2.09303 2.09996 2.08734 2.09579 2.08097 2.10067 2.10150 -0.02776 3.09222 0.31438 -2.85536 3.11994 -0.04980 -0.13877 3.02805 2.95940 -0.15696 2.28417 -0.88244 -0.81643 2.30014 -2.31893 1.89956 -0.22042 0.78053 -1.28417 2.87904 -0.71060 2.40758 2.42656 -0.73845 0.01853 -3.09520 -3.11868 0.05078 3.10392 -0.05860 -0.04195 3.07872 3.13038 -0.03002 0.01302 3.13581 -3.12976 -0.04419 -0.01222 3.07335 -3.13958 0.01092 -0.02538 3.12512 0.00573 3.13580 -3.11466 0.01541 -0.00446 3.13441 -3.12727 0.01160 0.00284 3.12945 -3.08255 0.04407 -0.01127 -3.13527 3.12131 -0.00270 0.02139 -3.13791 -3.10863 0.01525 -0.00532 -3.13773 3.13900 0.00659 0.00610 3.13851 -3.12044 0.01196 0.00007 -0.00001 0.00005 -0.00004 -0.00005 -0.00012 0.00008 -0.00001 -0.00013 -0.00008 -0.00004 -0.00001 -0.00010 -0.00004 -0.00003 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00013 -0.00017 0.00015 0.00002 0.00005 -0.00019 0.00014 -0.00003 -0.00002 0.00005 -0.00017 0.00016 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00006 -0.00004 -0.00004 -0.00003 0.00001 0.00002 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00007 0.00014 -0.00005 0.00012 -0.00007 -0.00006 0.00009 -0.00003 -0.00010 -0.00008 0.00017 0.00002 -0.00005 0.00004 -0.00005 0.00004 0.00002 0.00003 0.00000 0.00008 -0.00004 -0.00004 -0.00004 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 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0.00004 -0.00019 -0.00016 0.00010 0.00006 0.00026 -0.00026 0.00001 -0.00008 0.00006 0.00002 -0.00027 0.00030 -0.00005 0.00005 -0.00017 0.00013 -0.00003 -0.00018 0.00018 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00004 0.00009 0.00001 0.00009 -0.00010 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00064 -0.00028 0.00033 -0.00055 -0.00114 -0.00202 -0.00002 -0.00043 -0.00032 -0.00074 0.00073 0.00061 0.00102 0.00089 0.00346 0.00357 0.00336 0.00317 0.00328 0.00307 -0.00058 -0.00018 -0.00083 -0.00044 -0.00109 -0.00022 -0.00084 0.00003 0.00015 0.00016 -0.00010 -0.00008 -0.00012 0.00001 0.00000 0.00014 0.00008 0.00020 -0.00004 0.00007 0.00099 0.00094 0.00012 0.00007 0.00002 0.00017 0.00001 0.00016 0.00008 0.00007 -0.00005 -0.00007 0.00000 0.00002 -0.00012 -0.00009 -0.00020 0.00006 -0.00015 0.00011 0.00013 -0.00014 -0.00002 -0.00029 -0.00013 -0.00004 -0.00012 -0.00002 0.00009 0.00000 0.00006 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-0.00023 -0.00023 -0.00009 0.00006 -0.00014 0.00000 0.00004 0.00024 0.00010 0.00029 0.00064 0.00067 0.00023 0.00025 0.00016 0.00023 0.00016 0.00023 0.00014 0.00011 0.00000 -0.00004 -0.00004 0.00000 -0.00024 -0.00019 -0.00031 0.00002 -0.00033 -0.00001 0.00011 -0.00021 0.00004 -0.00029 -0.00008 -0.00004 -0.00005 -0.00001 0.00004 0.00000 -0.00001 -0.00005 2.70567 1.87986 2.62862 1.92936 1.92098 2.61174 2.82944 2.87325 2.79990 2.72511 2.68643 2.69234 2.70064 2.69786 2.09018 2.09391 2.08095 2.66150 2.06977 2.66659 2.07075 2.66966 2.07249 2.65608 2.07388 2.67780 2.06824 2.07153 2.67423 2.07122 2.67168 2.07130 2.07015 1.90895 2.05746 2.08591 2.08938 2.09743 2.14265 2.04232 2.12907 2.08676 2.06735 2.10483 1.95404 2.22408 2.12165 2.10884 2.05244 2.11941 2.09067 2.07277 1.92826 1.95165 1.95198 1.85679 1.88351 1.88775 2.13365 2.06301 2.08634 2.11513 2.08485 2.08306 2.11511 2.08027 2.08646 2.11669 2.07244 2.09402 2.07522 2.10105 2.10686 2.09955 2.08576 2.09773 2.10262 2.08754 2.09303 2.10000 2.08732 2.09577 2.08100 2.10067 2.10148 -0.02836 3.09188 0.31410 -2.85606 3.11913 -0.05103 -0.13895 3.02758 2.95890 -0.15775 2.28547 -0.88108 -0.81484 2.30180 -2.31586 1.90276 -0.21743 0.78329 -1.28127 2.88172 -0.71067 2.40777 2.42605 -0.73869 0.01772 -3.09559 -3.11906 0.05082 3.10411 -0.05841 -0.04218 3.07848 3.13029 -0.02996 0.01288 3.13581 -3.12972 -0.04395 -0.01213 3.07365 -3.13894 0.01158 -0.02515 3.12537 0.00590 3.13603 -3.11450 0.01564 -0.00432 3.13452 -3.12727 0.01157 0.00279 3.12945 -3.08278 0.04388 -0.01157 -3.13526 3.12098 -0.00270 0.02150 -3.13812 -3.10860 0.01496 -0.00540 -3.13777 3.13895 0.00658 0.00614 3.13850 -3.12045 0.01192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000044 0.007526 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.002911e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 32 7 30 31 5 6 8 5 7 9 10 11 12 18 19 20 13 21 15 22 16 23 14 24 14 25 26 17 27 17 28 29 1.4317 0.9948 1.3909 1.021 1.0166 1.3821 1.4972 1.5205 1.4818 1.4421 1.4216 1.4247 1.4292 1.4277 1.1061 1.1081 1.1013 1.4084 1.0953 1.4111 1.0958 1.4127 1.0968 1.4055 1.0975 1.4171 1.0945 1.0962 1.4152 1.0961 1.4138 1.0961 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 7 7 30 5 5 6 5 5 7 1 1 3 3 3 10 2 2 4 3 3 3 18 18 19 4 4 13 6 6 15 6 6 16 7 7 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 32 30 31 31 6 8 8 7 9 9 3 4 4 10 11 11 4 12 12 18 19 20 19 20 20 13 21 21 15 22 22 16 23 23 14 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 109.3828 117.8883 119.5195 119.7119 120.1685 122.7558 117.0316 121.9999 119.5514 118.4482 120.5889 111.9776 127.4201 121.5657 120.827 117.5925 121.451 119.7671 118.7628 110.4764 111.8309 111.8285 106.39 107.9294 108.1522 122.2507 118.1991 119.5395 121.1892 119.4538 119.3484 121.1907 119.1937 119.5384 121.2771 118.7367 119.9842 118.9017 120.383 120.712 120.2947 119.509 120.1886 120.4731 119.6049 119.9218 120.3187 119.5959 120.0798 119.2309 120.3597 120.4073 -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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 32 32 30 30 31 31 6 6 8 8 5 5 8 8 5 5 5 6 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 11 11 3 3 10 10 2 2 4 4 4 4 21 21 6 6 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 27 27 11 11 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 3 4 4 12 4 12 1 4 1 4 10 11 10 11 18 19 20 18 19 20 1 3 1 3 2 12 2 12 13 21 13 21 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 17 27 17 27 17 28 17 28 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 -1.5908 177.1714 18.0125 -163.6002 178.7594 -2.8532 -7.9512 173.4942 169.5613 -8.9933 130.8734 -50.5599 -46.7782 131.7885 -132.8647 108.8369 -12.6289 44.721 -73.5774 164.9568 -40.7143 137.9439 139.0318 -42.31 1.0615 -177.3417 -178.6873 2.9095 177.8416 -3.3576 -2.4033 176.3975 179.3573 -1.72 0.746 179.6687 -179.3223 -2.5319 -0.7002 176.0902 -179.8846 0.6256 -1.4539 179.0563 0.3286 179.668 -178.4566 0.8828 -0.2557 179.5887 -179.1795 0.6648 0.1626 179.3045 -176.6169 2.5249 -0.6456 -179.6379 178.8379 -0.1544 1.2256 -179.789 -178.1116 0.8738 -0.3047 -179.7785 179.8514 0.3777 0.3496 179.8231 -178.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,13,14,10,11,9,12,3,6,4,7,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s3;s4;s6;s6;s7;s9;s12s13;s10;s11;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871187 0.000000 2.403125 3.992022 0.000000 2.337376 2.462071 2.539241 0.000000 1.391554 2.921898 1.350903 1.471394 0.000000 2.877642 4.959243 1.479429 3.881733 2.473909 0.000000 2.910933 1.408755 3.664738 1.420263 2.526455 4.909325 0.000000 3.788233 4.748352 1.494020 3.072832 2.499273 2.512660 4.198026 0.000000 3.460991 3.730849 3.170311 1.403661 2.478885 4.563289 2.434591 3.234002 0.000000 3.714197 5.345492 2.498917 4.803054 3.444901 1.404062 5.591479 3.233448 5.648694 0.000000 3.347665 5.909524 2.499238 4.617406 3.241189 1.404134 5.758176 3.474797 5.102515 2.428864 0.000000 4.246779 2.438456 4.885520 2.450653 3.812615 6.221533 1.416252 5.156357 2.801271 6.936916 7.034512 0.000000 4.627081 4.220022 4.512791 2.434717 3.768464 5.936294 2.812994 4.397083 1.393630 6.965850 6.493149 2.425991 0.000000 4.936780 3.708458 5.215446 2.810907 4.281925 6.640146 2.429873 5.227769 2.417109 7.517609 7.335154 1.389768 1.401925 0.000000 4.707195 6.539540 3.780004 6.098803 4.680717 2.425316 6.880573 4.502841 6.931951 1.396863 2.798581 8.254331 8.278900 8.857211 0.000000 4.425659 7.007626 3.780684 5.954866 4.534104 2.425806 7.017108 4.678741 6.496558 2.798894 1.397326 8.337042 7.887112 8.704034 2.421321 0.000000 5.007145 7.283613 4.281786 6.589352 5.126103 2.802362 7.507115 5.100815 7.296373 2.423936 2.423703 8.880302 8.684715 9.386891 1.399011 1.398459 0.000000 4.482958 5.311924 2.151490 4.000961 3.313807 2.672530 4.968803 1.099451 4.281707 2.922498 3.761245 5.951820 5.380209 6.116015 4.108760 4.740237 4.885420 0.000000 4.357404 5.607718 2.147471 3.605785 3.111263 2.937727 4.883359 1.099021 3.380831 3.852121 3.501068 5.728498 4.508653 5.564526 4.958547 4.691831 5.310718 1.769168 0.000000 4.049244 4.349054 2.166731 2.700849 2.672718 3.445983 3.650926 1.099346 2.741015 4.090003 4.458381 4.403404 3.677761 4.404807 5.429327 5.711315 6.119741 1.767553 1.777118 0.000000 3.722823 4.614138 2.992212 2.157282 2.671724 4.259650 3.422138 2.912927 1.091589 5.468693 4.600491 3.892807 2.156031 3.407230 6.674289 5.986327 6.895546 4.001268 2.720319 2.683143 0.000000 3.970434 4.980369 2.706638 4.738191 3.563487 2.161639 5.336324 3.195107 5.664818 1.089034 3.414522 6.632902 6.883173 7.294413 2.161817 3.887920 3.412451 2.707210 4.030290 3.839573 5.637913 0.000000 3.349536 6.012236 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3.140647 1.421642 2.508891 4.553300 2.460441 3.160193 0.000000 4.007953 5.997857 2.550409 5.022567 3.664582 1.424715 6.010008 3.108787 5.680641 0.000000 2.999435 5.656876 2.545018 4.503422 3.101838 1.429175 5.583563 3.753086 5.115179 2.441020 0.000000 4.308498 2.438217 4.963185 2.469653 3.844508 6.304553 1.427696 5.244385 2.806981 7.300790 6.892320 0.000000 4.813459 4.252281 4.509795 2.478207 3.818631 5.949035 2.861635 4.338784 1.408392 7.031339 6.514382 2.448085 0.000000 5.080022 3.729971 5.260933 2.852173 4.332933 6.697231 2.469300 5.247945 2.433292 7.737861 7.286849 1.405524 1.417092 0.000000 4.939982 7.116853 3.847489 6.294593 4.868049 2.470486 7.251958 4.461350 6.976374 1.411109 2.818118 8.588886 8.353397 9.069091 0.000000 4.166576 6.834393 3.846320 5.891100 4.462459 2.475813 6.905084 4.933808 6.526404 2.821274 1.412737 8.246790 7.925287 8.689662 2.440441 0.000000 5.013440 7.492266 4.363705 6.670298 5.200263 2.866608 7.649107 5.230276 7.347495 2.453448 2.451800 9.016062 8.754783 9.500224 1.415175 1.413830 0.000000 4.491112 5.581103 2.170719 4.020112 3.333735 2.754182 5.096338 1.106114 4.195052 2.737167 4.097682 6.031172 5.303683 6.119269 4.049093 5.070411 5.060280 0.000000 4.505446 5.852485 2.189257 3.703697 3.219560 2.981394 5.050833 1.108107 3.383794 3.569197 3.906078 5.851202 4.508050 5.631727 4.768711 5.027404 5.396956 1.772881 0.000000 4.093129 4.607371 2.183993 2.712220 2.692130 3.503016 3.783739 1.101254 2.599316 4.070936 4.652219 4.479323 3.559885 4.390068 5.461465 5.909290 6.255707 1.785001 1.789138 0.000000 3.903735 4.629310 2.899798 2.166170 2.690354 4.194806 3.446600 2.747311 1.095285 5.330869 4.693118 3.901837 2.168936 3.427071 6.573232 6.069576 6.896870 3.837805 2.634411 2.446164 0.000000 4.461457 6.013775 2.766235 5.095114 3.909810 2.183118 6.003087 2.890928 5.720466 1.095817 3.438794 7.213544 6.982083 7.635116 2.169747 3.916980 3.440449 2.187228 3.505797 3.722963 5.442265 0.000000 2.749724 5.432428 2.751448 4.150708 2.931047 2.185063 5.241669 4.006401 4.663468 3.436395 1.096754 6.475454 6.012888 6.802055 3.913697 2.174040 3.440762 4.601335 4.055757 4.767840 4.243034 4.349260 0.000000 4.993460 2.657267 5.890608 3.460509 4.730383 7.173988 2.179306 6.218205 3.904417 8.113342 7.752858 1.097463 3.442268 2.172947 9.374278 9.066380 9.809938 6.931454 6.888805 5.439484 4.999169 7.994151 7.353154 0.000000 5.746349 5.346499 5.196573 3.465388 4.685812 6.605341 3.955883 4.818575 2.177323 7.673305 7.139138 3.442467 1.094483 2.188673 8.981826 8.531965 9.371711 5.777306 4.764267 4.056125 2.502016 7.616745 6.607548 4.349849 0.000000 6.148404 4.603535 6.333681 3.948353 5.429045 7.781372 3.456243 6.224239 3.431028 8.804151 8.370661 2.166807 2.184527 1.096225 10.146727 9.775111 10.591768 7.067653 6.557283 5.308839 4.338959 8.661957 7.861264 2.493955 2.527354 0.000000 5.887070 7.882333 4.721743 7.167787 5.781196 3.457557 8.071089 5.138634 7.851707 2.172725 3.914162 9.390980 9.199133 9.888689 1.096062 3.435638 2.179798 4.525380 5.467617 6.102083 7.461953 2.489687 5.009657 10.142794 9.820033 10.951484 0.000000 4.707939 7.429634 4.717983 6.528472 5.166302 3.462996 7.512399 5.852454 7.126141 3.917253 2.174129 8.829616 8.494464 9.261073 3.436883 1.096109 2.180326 6.083554 5.857704 6.800422 6.653160 5.013005 2.495144 9.634456 9.072383 10.330776 4.346171 0.000000 5.995664 8.477841 5.459187 7.745863 6.272401 3.962100 8.696799 6.293789 8.428491 3.446500 3.445951 10.075619 9.836608 10.580879 2.184027 2.183322 1.095495 6.068022 6.418158 7.330238 7.960114 4.343770 4.346226 10.848946 10.443387 11.673454 2.515614 2.517712 0.000000 1.989260 1.020994 3.789699 2.661873 2.609519 4.501051 2.075021 4.859305 4.059032 5.358769 4.908907 3.337462 4.827585 4.529216 6.366796 5.995611 6.651959 5.394724 5.719134 4.696552 4.772518 5.499431 4.738880 3.649936 5.905497 5.473382 7.153421 6.564563 7.600804 0.000000 3.664737 1.016568 5.178009 3.385846 3.970417 6.110866 2.088433 5.948013 4.547115 6.917439 6.614967 2.625243 4.821441 4.025167 8.003863 7.746320 8.382207 6.491265 6.820182 5.485554 5.504205 6.890996 6.382385 2.404023 5.899639 4.720863 8.728095 8.310755 9.338073 1.762016 0.000000 0.994771 3.562763 2.478158 3.272625 1.996187 2.343833 3.864937 3.984571 4.407251 3.370198 2.315067 5.271206 5.675864 6.027337 4.118542 3.314243 4.103541 4.453149 4.608883 4.450213 4.510363 3.977572 2.320713 5.942585 6.562846 7.105931 5.074215 3.893075 5.052474 2.690141 4.443663 0.000000 1.2089508 0.2350568 0.2187818 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 44953 LenC2= 7919 LenP2D= 26210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.311601840856 -709.414796601719 -0.103194760864 -709.584038972516 -0.169242370796 -709.587619040973 -0.003580068457 -709.608315539124 -0.020696498151 -709.609708822616 -0.001393283492 -709.609778171920 -0.000069349305 -709.609792800061 -0.000014628141 -709.609831780230 -0.000038980168 -709.609831708553 0.000000071677 -709.609831968099 -0.000000259546 -709.609832008331 -0.000000040232 -709.609832018493 -0.000000010162 -709.609832018891 -0.000000000398 -709.609832018942 -0.000000000051 -709.609832018957 -0.000000000014 -709.609832019 16 7.067002308547e+02 -3.877810305178e+03 1.348332184549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23826217e-01 3.23487156e-01 2.38612210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008790241 0.009629228 0.026135101 -0.002336850 -0.007959781 0.002687484 -0.000563436 -0.002716682 -0.010348825 -0.002626592 -0.002646932 -0.005479973 0.009405135 0.001349169 -0.000141020 0.010260818 0.000577354 0.003780343 -0.002511573 0.015357659 0.002790047 0.006614181 0.000542581 -0.011252383 -0.003403066 -0.004430257 -0.002417389 -0.000290241 0.004923407 -0.004491386 0.001381973 -0.005199128 0.003967055 -0.003749617 0.003942949 0.002212362 0.005992587 -0.009556175 -0.004008372 0.011319138 -0.004002637 -0.001665176 -0.005666653 0.008938553 -0.004182797 -0.006396698 -0.007949379 0.006239313 -0.010217908 0.000049722 0.002577049 -0.004075861 0.001341864 -0.002199687 -0.001355158 -0.005814563 -0.003190816 0.002903245 -0.000817800 0.000281113 -0.002130319 -0.001671355 0.000010061 0.002656507 0.003248526 -0.002048265 0.003239095 -0.003441001 0.001233821 0.003278985 0.005947244 0.001460445 0.002342917 -0.005311916 -0.001949486 0.004046395 -0.000121213 -0.000282884 -0.002695382 0.003866084 -0.001299485 -0.002434518 -0.003423400 0.002567781 -0.005175689 0.000328801 0.001161433 -0.006847121 -0.002649660 -0.000415557 0.009621320 0.007840805 0.000545794 -0.001795375 -0.000172066 -0.002275698 0.026135101 0.005664097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.621109863864 -709.621143426159 -0.000033562295 -709.621142369470 0.000001056689 -709.621143768588 -0.000001399119 -709.621143787988 -0.000000019400 -709.621143806106 -0.000000018117 -709.621143806549 -0.000000000443 -709.621143806565 -0.000000000016 -709.621143806582 -0.000000000016 -709.621143807 9 7.059048609423e+02 -3.854182597583e+03 1.336973104896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784407 -13.991121 -9.959269 -9.944707 -9.924355 -9.913383 -9.912968 -9.911527 -9.911251 -9.910429 -9.906374 -9.904918 -9.897550 -9.896100 -9.891900 -9.887094 -9.886336 -0.958499 -0.830499 -0.784529 -0.754654 -0.727050 -0.687864 -0.680273 -0.655413 -0.650325 -0.609894 -0.571758 -0.551424 -0.543883 -0.530086 -0.508045 -0.477376 -0.463769 -0.459982 -0.431266 -0.424107 -0.408713 -0.396248 -0.390729 -0.380490 -0.378308 -0.372933 -0.361387 -0.356162 -0.339289 -0.334854 -0.328448 -0.317815 -0.312643 -0.309086 -0.301939 -0.299685 -0.286899 -0.261161 -0.239388 -0.233045 -0.221308 -0.180642 -0.159715 -0.062325 -0.046699 -0.029417 -0.011593 0.022076 0.061892 0.084974 0.087567 0.091981 0.098935 0.114786 0.117485 0.122589 0.130664 0.137433 0.138864 0.146259 0.151265 0.157324 0.160117 0.166176 0.182150 0.183387 0.200734 0.209458 0.213433 0.218843 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85948 0.94153 0.91695 1.08375 1.26883 1.10272 0.29605 0.50161 0.36974 1.15906 0.83134 0.81436 0.76603 1.01099 1.02017 1.12004 0.23744 0.28574 0.43569 1.17428 0.81401 0.73415 0.44218 0.87579 0.84181 0.88661 -0.06769 0.26039 -0.06484 1.17425 0.81391 0.74246 0.44415 0.87745 0.89282 0.86247 -0.13483 -0.07341 0.17600 1.17448 0.81383 0.76339 0.41611 0.92754 0.81812 0.76398 0.00865 0.23798 0.01303 1.17440 0.81390 0.74901 0.47744 0.90747 0.81636 0.86186 -0.10162 0.04555 -0.02892 1.17443 0.81391 0.76452 0.37118 0.93579 0.82208 0.79406 -0.09808 0.01696 0.13625 1.17420 0.81425 0.72156 0.74455 0.94252 0.91967 0.86193 0.23724 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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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.472973 -0.680857 0.103299 0.224753 0.062891 0.284560 0.268889 -0.814058 -0.367764 -0.405531 -0.432170 -0.413024 -0.293137 -0.213978 -0.231403 -0.222288 -0.245681 0.224406 0.231575 0.261377 0.246654 0.234306 0.285279 0.211398 0.225601 0.220902 0.226165 0.229274 0.231387 0.357154 0.292510 0.370485 0.00000 -5.69004726e-01 4.74266689e-01 1.05889638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4463 1.2055 0.2691 1.9019 -87.1963 -95.3756 -97.5535 2.0187 -0.0616 3.7364 6.1788 -2.0005 -4.1784 2.0187 -0.0616 3.7364 -10.8604 -3.3301 16.9142 18.4954 20.7390 20.3014 -13.4582 5.0401 16.4274 34.6101 -4933.1394 -565.7583 -762.7489 -12.0054 -61.5941 14.6524 -45.7541 -33.0296 -94.1444 -986.0947 -1043.7435 -183.8182 -17.7063 11.5146 10.1054 0 -709.6211438 6.601E-9 5.46E-5 4.5938104,-1.4873072,-3.1065032,1.5008847,-0.0458046,2.7779207 C01 [X(C15H15N1O1)] -0.5690047 0.4742667 0.1058896 @ 0.000061283 0.000038085 0.000084900 -0.000128818 0.000025607 0.000071750 0.000247414 -0.000014329 0.000111458 -0.000094888 -0.000015592 0.000024653 -0.000024859 -0.000014223 -0.000199252 -0.000198706 -0.000087501 0.000053764 0.000129318 -0.000022225 -0.000018745 -0.000050606 0.000021905 0.000004680 -0.000024181 0.000026207 0.000034900 0.000023883 0.000038283 -0.000031269 0.000076853 -0.000018465 -0.000030520 -0.000056551 0.000007072 0.000004605 0.000071782 0.000023215 0.000033090 -0.000024478 -0.000056849 -0.000055332 -0.000018744 -0.000001042 -0.000006192 -0.000044829 0.000027354 -0.000031007 0.000041507 -0.000004749 0.000008897 0.000050600 -0.000003631 -0.000002162 -0.000023964 0.000044737 0.000009251 -0.000040368 -0.000015378 -0.000028378 0.000018846 -0.000003291 0.000009453 0.000008721 -0.000011412 0.000015899 -0.000000463 0.000053960 -0.000014432 0.000004743 -0.000034204 0.000009343 -0.000014131 0.000013387 -0.000000670 -0.000013325 0.000003862 0.000015490 0.000006663 -0.000009142 0.000011817 -0.000000278 0.000012406 -0.000022400 0.000014689 0.000001927 -0.000008080 0.000027199 0.000012072 -0.000040905 -0.000030574 -0.000044311 -0.000008164 0.000006262 0.000006262 -0.000006445 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,13,14,10,11,9,12,3,6,4,7,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s3;s4;s6;s6;s7;s9;s12s13;s10;s11;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278472 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:8,17,15,16,13,14,10,11,9,12,3,6,4,7,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s3;s4;s6;s6;s7;s9;s12s13;s10;s11;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2644.inp" -scrdir="/scratch/" chk=000278472-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 000278472 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000072 0.020706 0.007550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.021541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.6834700157 200 468 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,13,14,10,11,9,12,3,6,4,7,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s3;s4;s6;s6;s7;s9;s12s13;s10;s11;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.740933 0.000000 2.444191 4.173523 0.000000 2.415227 2.471319 2.568028 0.000000 1.431728 2.953932 1.382126 1.481750 0.000000 2.869118 5.132644 1.497185 3.911261 2.496331 0.000000 2.921471 1.390948 3.770404 1.442057 2.557291 5.008514 0.000000 3.854678 4.996257 1.520480 3.112808 2.548765 2.573446 4.335265 0.000000 3.628119 3.745706 3.140646 1.421642 2.508891 4.553300 2.460442 3.160193 0.000000 4.007953 5.997857 2.550410 5.022567 3.664582 1.424715 6.010008 3.108787 5.680641 0.000000 2.999435 5.656876 2.545018 4.503421 3.101837 1.429175 5.583562 3.753085 5.115178 2.441020 0.000000 4.308499 2.438218 4.963185 2.469654 3.844508 6.304553 1.427697 5.244386 2.806981 7.300790 6.892320 0.000000 4.813459 4.252281 4.509794 2.478207 3.818631 5.949034 2.861635 4.338784 1.408392 7.031339 6.514381 2.448085 0.000000 5.080023 3.729971 5.260932 2.852173 4.332933 6.697231 2.469299 5.247945 2.433293 7.737862 7.286849 1.405523 1.417093 0.000000 4.939981 7.116853 3.847489 6.294593 4.868049 2.470486 7.251958 4.461350 6.976374 1.411109 2.818118 8.588886 8.353397 9.069091 0.000000 4.166576 6.834393 3.846320 5.891100 4.462459 2.475814 6.905084 4.933808 6.526404 2.821275 1.412737 8.246790 7.925286 8.689662 2.440441 0.000000 5.013440 7.492266 4.363705 6.670298 5.200263 2.866608 7.649107 5.230276 7.347495 2.453448 2.451800 9.016063 8.754782 9.500224 1.415175 1.413830 0.000000 4.491112 5.581103 2.170720 4.020112 3.333735 2.754183 5.096338 1.106113 4.195052 2.737168 4.097682 6.031172 5.303683 6.119269 4.049094 5.070412 5.060281 0.000000 4.505446 5.852486 2.189257 3.703697 3.219561 2.981394 5.050834 1.108107 3.383794 3.569197 3.906078 5.851202 4.508050 5.631727 4.768712 5.027404 5.396956 1.772881 0.000000 4.093129 4.607371 2.183993 2.712220 2.692130 3.503016 3.783739 1.101254 2.599316 4.070937 4.652219 4.479323 3.559885 4.390068 5.461465 5.909290 6.255708 1.785000 1.789139 0.000000 3.903735 4.629310 2.899798 2.166169 2.690354 4.194806 3.446600 2.747311 1.095284 5.330869 4.693118 3.901837 2.168935 3.427071 6.573232 6.069576 6.896870 3.837804 2.634411 2.446164 0.000000 4.461457 6.013775 2.766235 5.095113 3.909810 2.183119 6.003086 2.890928 5.720465 1.095817 3.438794 7.213544 6.982082 7.635116 2.169747 3.916981 3.440449 2.187229 3.505797 3.722962 5.442265 0.000000 2.749724 5.432428 2.751448 4.150708 2.931046 2.185063 5.241668 4.006401 4.663468 3.436395 1.096753 6.475455 6.012887 6.802055 3.913697 2.174039 3.440762 4.601335 4.055757 4.767840 4.243035 4.349260 0.000000 4.993461 2.657268 5.890608 3.460509 4.730383 7.173988 2.179306 6.218205 3.904417 8.113343 7.752858 1.097463 3.442268 2.172946 9.374278 9.066381 9.809938 6.931454 6.888805 5.439484 4.999168 7.994151 7.353154 0.000000 5.746349 5.346499 5.196573 3.465388 4.685813 6.605340 3.955884 4.818575 2.177323 7.673305 7.139137 3.442468 1.094484 2.188674 8.981826 8.531965 9.371711 5.777306 4.764267 4.056125 2.502015 7.616745 6.607548 4.349849 0.000000 6.148404 4.603535 6.333681 3.948353 5.429045 7.781371 3.456242 6.224239 3.431028 8.804151 8.370661 2.166806 2.184528 1.096225 10.146727 9.775111 10.591768 7.067653 6.557283 5.308839 4.338959 8.661956 7.861264 2.493954 2.527355 0.000000 5.887070 7.882333 4.721744 7.167786 5.781196 3.457558 8.071089 5.138634 7.851707 2.172725 3.914162 9.390981 9.199133 9.888689 1.096062 3.435638 2.179798 4.525381 5.467617 6.102084 7.461953 2.489687 5.009656 10.142794 9.820033 10.951483 0.000000 4.707939 7.429634 4.717983 6.528472 5.166302 3.462996 7.512398 5.852454 7.126141 3.917253 2.174130 8.829617 8.494463 9.261073 3.436883 1.096109 2.180326 6.083555 5.857705 6.800422 6.653160 5.013005 2.495144 9.634456 9.072383 10.330776 4.346171 0.000000 5.995664 8.477841 5.459187 7.745863 6.272401 3.962100 8.696799 6.293789 8.428491 3.446500 3.445952 10.075619 9.836608 10.580879 2.184027 2.183322 1.095495 6.068023 6.418158 7.330238 7.960114 4.343770 4.346226 10.848947 10.443387 11.673454 2.515614 2.517712 0.000000 1.989260 1.020994 3.789698 2.661874 2.609519 4.501051 2.075022 4.859305 4.059033 5.358769 4.908907 3.337463 4.827585 4.529216 6.366795 5.995611 6.651959 5.394724 5.719134 4.696552 4.772518 5.499430 4.738879 3.649937 5.905497 5.473382 7.153420 6.564563 7.600804 0.000000 3.664738 1.016569 5.178009 3.385847 3.970418 6.110865 2.088434 5.948014 4.547116 6.917439 6.614967 2.625244 4.821442 4.025167 8.003863 7.746320 8.382207 6.491266 6.820183 5.485554 5.504206 6.890996 6.382384 2.404024 5.899640 4.720863 8.728095 8.310755 9.338073 1.762016 0.000000 0.994770 3.562762 2.478158 3.272625 1.996186 2.343832 3.864936 3.984571 4.407251 3.370198 2.315067 5.271206 5.675863 6.027336 4.118542 3.314244 4.103541 4.453149 4.608883 4.450212 4.510362 3.977572 2.320712 5.942585 6.562845 7.105931 5.074215 3.893075 5.052475 2.690141 4.443662 0.000000 C15H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,13,14,10,11,9,12,3,6,4,7,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s3;s4;s6;s6;s7;s9;s12s13;s10;s11;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2089507 0.2350568 0.2187818 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= 44953 LenC2= 7919 LenP2D= 26210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.343252332196 -709.446318822150 -0.103066489954 -709.590449701959 -0.144130879808 -709.600853109107 -0.010403407149 -709.619252981559 -0.018399872451 -709.620926745525 -0.001673763966 -709.621027648270 -0.000100902745 -709.621043895491 -0.000016247221 -709.621045869602 -0.000001974111 -709.621107630935 -0.000061761333 -709.621107899521 -0.000000268587 -709.621107867374 0.000000032148 -709.621107981628 -0.000000114254 -709.621107986417 -0.000000004789 -709.621107986882 -0.000000000465 -709.621107986944 -0.000000000061 -709.621107986978 -0.000000000035 -709.621107987 17 7.059050938712e+02 -3.854183130320e+03 1.336973458446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 7.89D+02 1.90D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.04D+02 2.04D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 6.32D-01 5.22D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 2.63D-04 1.41D-03. 68 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 3.11D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 3.61D-12 3.28D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.57D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 462 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.252 -4.501 147.079 2.940 -3.762 122.181 526.496 1.199 306.083 12.657 -11.519 241.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.400S 2018-03-25T11:50:13.000+02:00 -18.78441 -13.99112 -9.95927 -9.94470 -9.92434 -9.91338 -9.91296 -9.91152 -9.91125 -9.91042 -9.90637 -9.90491 -9.89755 -9.89609 -9.89189 -9.88709 -9.88633 -0.95850 -0.83050 -0.78452 -0.75465 -0.72705 -0.68786 -0.68027 -0.65541 -0.65032 -0.60989 -0.57176 -0.55142 -0.54388 -0.53008 -0.50804 -0.47737 -0.46377 -0.45998 -0.43126 -0.42410 -0.40871 -0.39624 -0.39073 -0.38049 -0.37831 -0.37293 -0.36139 -0.35616 -0.33929 -0.33485 -0.32844 -0.31781 -0.31264 -0.30908 -0.30194 -0.29968 -0.28690 -0.26116 -0.23938 -0.23304 -0.22130 -0.18064 -0.15971 -0.06232 -0.04669 -0.02941 -0.01159 0.02208 0.06190 0.08498 0.08757 0.09198 0.09894 0.11479 0.11749 0.12260 0.13067 0.13744 0.13887 0.14627 0.15127 0.15734 0.16012 0.16618 0.18216 0.18340 0.20075 0.20948 0.21344 0.21886 0.22593 0.23586 0.23866 0.24473 0.24858 0.25308 0.27720 0.27766 0.28867 0.29571 0.29859 0.30549 0.31999 0.32578 0.34113 0.34367 0.35364 0.35499 0.36416 0.36822 0.37413 0.37789 0.38256 0.38587 0.39162 0.39635 0.39999 0.40721 0.41437 0.41867 0.42330 0.43189 0.43521 0.44309 0.44956 0.45870 0.46193 0.47104 0.48780 0.49308 0.49750 0.52122 0.52927 0.54250 0.55722 0.56652 0.58406 0.59172 0.61476 0.61651 0.62261 0.63026 0.63558 0.64048 0.65591 0.68900 0.69740 0.71015 0.72392 0.73407 0.75882 0.83630 0.86040 0.86689 0.87501 0.89805 0.91541 0.91956 0.93698 0.94029 0.95456 0.97636 0.98976 1.00345 1.02915 1.03039 1.06133 1.10706 1.10947 1.12181 1.13332 1.13787 1.16287 1.17310 1.19127 1.21432 1.21860 1.22687 1.25462 1.29029 1.32238 1.34508 1.43387 1.48487 1.49583 1.70961 22.27751 22.40819 22.50778 22.54810 22.56282 22.59061 22.60882 22.63158 22.65819 22.67236 22.68398 22.71088 22.75731 22.77007 22.79251 31.51680 41.52404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.472976 -0.680990 0.103263 0.224617 0.062893 0.284758 0.269234 -0.814010 -0.367756 -0.405566 -0.432171 -0.413168 -0.293171 -0.213996 -0.231499 -0.222220 -0.245688 0.224388 0.231565 0.261379 0.246687 0.234226 0.285275 0.211429 0.225606 0.220904 0.226195 0.229235 0.231386 0.357186 0.292510 0.370475 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 O N C C C C C C C C C C C C C C C -0.102501 -0.031293 0.103263 0.224617 0.062893 0.284758 0.269234 -0.096677 -0.121069 -0.171340 -0.146896 -0.201740 -0.067566 0.006908 -0.005304 0.007015 -0.014302 0.00000 -5.61129361e-01 3.67155378e-01 -3.32245377e-01 2.98252396e+02 -4.50144030e+00 1.47078688e+02 2.93990091e+00 -3.76215863e+00 1.22180531e+02 -10.8789 -6.0817 -0.0008 -0.0008 -0.0002 6.2462 37.6754 52.8466 63.5296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4815 52.8298 63.5045 78.5598 127.3649 165.1067 188.0415 210.6910 238.3272 255.1133 311.7297 330.8533 368.8820 394.3304 402.6885 420.6488 452.9983 469.4157 502.0725 519.9572 543.4210 553.3861 584.5583 597.4008 613.4751 620.1356 654.1920 675.7095 708.4679 749.6747 754.0198 761.7352 775.3688 841.2768 848.5675 860.6285 927.6614 943.2725 967.6437 974.2548 983.1910 986.7183 997.2309 1022.5470 1026.3224 1036.5747 1052.3611 1067.8661 1080.4671 1091.5160 1142.3174 1172.4396 1173.1548 1189.6064 1198.7922 1276.9183 1287.3619 1301.4283 1324.7241 1341.5549 1367.1156 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0.2018 0.4063 0.3519 0.2661 0.1213 0.4280 0.4761 0.4917 0.2160 0.4947 0.7815 0.8950 0.5916 0.7233 0.3920 1.2493 1.5306 0.5558 0.9438 0.5655 0.7426 0.8675 1.7414 0.6494 0.5471 0.6966 0.7091 0.7629 1.3460 1.0528 1.6227 0.7634 1.5628 1.1674 0.9110 1.2381 1.9155 1.3562 1.4010 1.0662 0.8583 0.8541 0.9975 1.2915 2.2118 2.3681 1.7151 1.8581 2.0070 5.9386 8.4489 1.3876 2.8180 3.7012 1.3595 1.5598 2.3705 3.4965 7.7644 8.0346 7.7541 3.6287 6.9861 3.4419 5.3904 5.9501 6.2117 6.2080 6.2271 6.2556 6.2925 6.3383 6.3671 6.3965 6.4979 6.4972 7.5856 7.5505 8.7145 0.7530 0.1458 1.2136 0.1444 1.5594 0.8453 2.0574 3.5613 3.8420 1.3923 13.9137 1.9807 3.3437 10.9033 1.3082 121.1016 3.6817 8.5828 3.8229 33.5306 20.3583 3.8451 8.4545 42.6118 32.6213 116.0244 20.4992 4.7199 36.0305 15.0995 73.3564 25.9921 31.4905 4.2579 1.5678 1.5339 1.4083 4.6380 7.8321 49.6095 2.1623 0.1640 1.1172 12.0264 12.2360 1.7696 20.1551 28.8202 28.2590 23.9612 18.7562 9.2420 0.0420 14.5910 45.7818 4.2116 6.2419 15.3985 26.9840 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