Gaussian 09 GINC-KIMIK2124 CBGUSER 000034561 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25744.inp" -scrdir="/scratch/" chk=000034561.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034561 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 12 17 3 5 8 5 6 9 7 10 18 11 19 13 14 20 21 22 11 23 24 15 16 15 25 16 26 27 28 29 30 31 1.361 1.4268 1.2527 1.4004 1.4054 1.3948 1.3949 1.4939 1.3948 1.3948 1.0868 1.3947 1.087 1.3914 1.3913 1.0955 1.0947 1.0951 1.3949 1.086 1.0861 1.3949 1.3948 1.3948 1.0868 1.3949 1.0867 1.0846 1.0866 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 2 5 5 6 2 2 4 4 4 10 5 5 11 3 3 13 4 4 4 20 20 21 6 6 11 7 7 10 1 1 15 8 8 15 8 8 16 12 12 13 12 12 14 1 1 1 29 29 30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 17 5 8 6 9 9 4 7 7 10 18 18 11 19 19 13 14 14 20 21 22 21 22 22 11 23 23 10 24 24 15 16 16 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 117.0739 109.9095 109.9296 119.996 120.9769 119.0271 120.7801 119.2248 119.9951 120.0123 120.9321 119.0555 120.0046 120.5908 119.4047 119.7583 119.7517 120.49 111.7584 110.3379 110.7341 107.6774 106.9577 109.2535 119.9843 120.0181 119.9976 120.0078 120.0027 119.9895 120.0082 119.9946 119.9972 119.7603 120.6486 119.591 119.7537 120.7168 119.5294 119.997 123.8433 116.1598 120.0018 120.3373 119.6609 111.5535 111.5551 107.1731 112.2702 106.9718 106.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 5 3 3 2 2 6 6 9 9 5 5 9 9 5 5 5 6 6 6 2 2 4 4 4 4 18 18 5 5 19 19 3 3 14 14 3 3 13 13 6 6 23 23 1 1 16 16 1 1 15 15 8 8 25 25 8 8 26 26 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 17 17 17 3 5 5 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 15 16 29 30 31 8 4 7 13 14 2 7 2 7 10 18 10 18 20 21 22 20 21 22 11 19 11 19 11 23 11 23 10 24 10 24 15 25 15 25 16 26 16 26 7 24 7 24 13 27 13 27 14 28 14 28 12 27 12 27 12 28 12 28 0.0014 179.9135 63.2405 -63.2105 -179.9799 179.9843 89.9782 -89.9948 89.9992 -89.9813 -179.9678 0.005 0.0271 179.9999 0.0041 179.918 -179.991 -0.0771 171.0056 -69.217 51.8701 -8.9994 110.778 -128.135 179.9624 -0.074 -0.0108 179.9528 -0.0073 179.981 -179.9228 0.0655 0.0076 -179.9997 -179.9564 0.0363 -179.9754 0.0482 0.0049 -179.9715 179.9765 -0.0605 -0.0038 179.9592 0.0015 -179.9913 -179.9869 0.0204 179.9135 -0.0888 0.0013 179.999 -179.9124 0.0728 -0.0003 179.985 -0.0036 179.9985 179.973 -0.0249 0.0015 -179.9838 -179.962 0.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7392 LenP2D= 24282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00475 0.00997 0.01034 0.01620 0.01996 0.02092 0.02128 0.02155 0.02156 0.02157 0.02158 0.02159 0.02160 0.02167 0.02170 0.02175 0.02182 0.02202 0.02230 0.02248 0.02329 0.02477 0.07135 0.07161 0.07286 0.10061 0.10722 0.13908 0.15433 0.15632 0.15899 0.15998 0.16001 0.16005 0.16010 0.16017 0.16031 0.16034 0.16088 0.16297 0.16471 0.20392 0.21928 0.22301 0.22444 0.23004 0.24043 0.24119 0.24517 0.25006 0.26977 0.28830 0.31198 0.32019 0.33588 0.33978 0.34133 0.34180 0.34211 0.34227 0.34466 0.34880 0.35144 0.35206 0.35212 0.35246 0.35253 0.35284 0.35340 0.37097 0.41530 0.42221 0.42630 0.42965 0.43457 0.44320 0.46380 0.46556 0.46614 0.46768 0.47135 0.47976 0.48083 0.50827 0.56259 0.85321 RFO step: Lambda=-5.37624275D-08. 1 2 3 0.00121116 0.00000164 0.00000000 0.00000154 0.00000006 0.00000006 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 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 2.64158 2.77210 2.47875 2.70774 2.69509 2.70632 2.67661 2.86668 2.69221 2.67037 2.07187 2.65564 2.06806 2.69000 2.69078 2.08592 2.08711 2.08690 2.67832 2.07100 2.07065 2.69031 2.68283 2.65489 2.06826 2.64955 2.06877 2.06789 2.06687 2.09171 2.09168 2.07779 2.05930 2.00230 2.00392 2.05929 2.11779 2.10610 2.01909 2.16051 2.10358 2.12020 2.07492 2.08806 2.09937 2.06103 2.12278 2.18687 2.01647 2.07984 1.93233 1.94090 1.94108 1.89528 1.89579 1.85603 2.09392 2.09240 2.09687 2.08999 2.09753 2.09566 2.17130 2.01218 2.09971 2.10348 2.06693 2.11278 2.10748 2.06228 2.11343 2.08806 2.10869 2.08643 2.08780 2.07101 2.12438 1.94134 1.94156 1.83286 1.91570 1.91535 1.91545 -0.00440 3.13784 1.07704 -1.06442 -3.13540 -3.14015 -3.13657 0.00555 0.00524 -3.13696 -3.14087 0.00021 0.00076 -3.14135 0.00011 -3.14146 -3.14152 0.00010 3.13577 -1.03872 1.02632 -0.00578 2.10291 -2.11523 3.14067 -0.00069 -0.00037 3.14146 -0.00027 3.14154 3.14129 -0.00009 0.00020 -3.14142 3.14155 -0.00007 3.14123 0.00000 0.00026 -3.14097 3.14139 0.00037 -0.00077 3.14139 0.00012 -3.14145 3.14149 -0.00007 -3.14150 -0.00025 -0.00058 3.14067 3.14105 -0.00045 0.00008 -3.14143 0.00041 -3.14085 -3.14156 0.00037 0.00060 -3.14108 -3.14158 -0.00007 0.00007 0.00001 -0.00004 -0.00005 0.00000 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00009 -0.00006 0.00004 0.00018 -0.00012 0.00006 0.00001 0.00001 -0.00004 -0.00002 -0.00007 0.00001 -0.00005 -0.00009 -0.00001 -0.00006 0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00009 0.00002 -0.00002 0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00017 -0.00018 0.00000 -0.00002 0.00002 -0.00004 0.00009 -0.00006 0.00002 -0.00011 0.00009 0.00006 -0.00013 0.00007 -0.00005 0.00011 -0.00013 0.00009 -0.00009 0.00007 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00003 -0.00007 0.00000 0.00007 -0.00004 0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00003 0.00014 -0.00011 -0.00005 0.00006 -0.00001 0.00006 0.00003 0.00007 0.00007 -0.00012 -0.00011 0.00054 0.00042 -0.00066 -0.00081 -0.00073 -0.00017 -0.00004 -0.00036 -0.00049 -0.00038 -0.00015 0.00017 0.00002 0.00033 -0.00009 -0.00008 -0.00025 -0.00025 0.00171 0.00187 0.00194 0.00188 0.00204 0.00211 0.00021 0.00019 -0.00013 -0.00015 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00007 0.00003 -0.00005 0.00004 -0.00001 -0.00007 -0.00012 -0.00007 -0.00006 0.00003 0.00004 0.00007 0.00015 0.00004 0.00013 -0.00007 0.00001 0.00007 0.00015 0.00001 0.00001 -0.00011 -0.00011 0.00002 -0.00005 0.00007 -0.00001 0.00006 0.00006 0.00005 0.00005 0.00009 0.00003 -0.00002 -0.00006 -0.00001 -0.00008 0.00005 0.00005 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00009 -0.00009 -0.00014 -0.00002 -0.00007 0.00009 0.00005 -0.00009 0.00003 0.00002 -0.00008 0.00006 -0.00002 0.00000 0.00002 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00005 0.00005 -0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00006 -0.00002 0.00004 0.00003 0.00126 0.00123 -0.00126 -0.00124 -0.00123 0.00019 -0.00024 0.00041 0.00001 -0.00006 0.00041 -0.00022 0.00038 -0.00025 -0.00003 -0.00001 0.00000 0.00002 0.00103 0.00108 0.00108 0.00100 0.00105 0.00104 -0.00038 -0.00038 0.00030 0.00030 0.00019 -0.00002 0.00018 -0.00003 -0.00013 -0.00001 -0.00013 0.00000 0.00004 -0.00006 0.00012 0.00002 0.00006 -0.00006 -0.00001 -0.00013 -0.00011 -0.00024 0.00010 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00013 0.00012 0.00010 0.00009 -0.00012 -0.00007 -0.00001 0.00004 -0.00010 -0.00009 0.00003 0.00003 0.00029 -0.00006 -0.00008 -0.00002 0.00017 -0.00020 0.00010 0.00006 0.00008 -0.00004 -0.00001 -0.00008 0.00003 -0.00005 -0.00004 -0.00001 -0.00005 0.00006 0.00009 0.00001 0.00000 -0.00003 -0.00009 0.00004 0.00001 0.00008 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00012 -0.00012 -0.00001 0.00010 -0.00009 0.00006 -0.00011 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00011 0.00012 0.00000 -0.00008 0.00008 -0.00007 0.00012 -0.00008 0.00014 -0.00013 0.00003 0.00001 0.00005 -0.00006 -0.00003 0.00009 -0.00006 -0.00005 -0.00006 0.00011 -0.00005 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00004 0.00011 -0.00007 -0.00007 0.00010 -0.00002 0.00009 0.00001 0.00001 0.00005 -0.00008 -0.00008 0.00181 0.00165 -0.00192 -0.00205 -0.00196 0.00002 -0.00028 0.00005 -0.00048 -0.00044 0.00027 -0.00005 0.00040 0.00008 -0.00012 -0.00009 -0.00025 -0.00023 0.00275 0.00295 0.00302 0.00288 0.00309 0.00316 -0.00017 -0.00020 0.00017 0.00014 0.00016 -0.00002 0.00014 -0.00004 -0.00012 -0.00008 -0.00010 -0.00006 0.00008 -0.00006 0.00004 -0.00010 -0.00001 -0.00012 0.00002 -0.00009 -0.00004 -0.00008 0.00014 0.00010 -0.00009 -0.00006 0.00008 0.00011 0.00014 0.00013 -0.00001 -0.00002 -0.00009 -0.00012 0.00006 0.00003 -0.00004 -0.00003 0.00007 0.00008 2.64187 2.77204 2.47867 2.70772 2.69526 2.70612 2.67672 2.86674 2.69229 2.67033 2.07186 2.65557 2.06809 2.68995 2.69074 2.08590 2.08706 2.08697 2.67841 2.07101 2.07065 2.69029 2.68274 2.65493 2.06826 2.64963 2.06876 2.06788 2.06686 2.09171 2.09169 2.07783 2.05922 2.00218 2.00380 2.05929 2.11789 2.10601 2.01915 2.16040 2.10363 2.12018 2.07494 2.08807 2.09937 2.06092 2.12290 2.18687 2.01640 2.07992 1.93225 1.94101 1.94100 1.89543 1.89565 1.85607 2.09394 2.09245 2.09680 2.08996 2.09762 2.09560 2.17125 2.01212 2.09981 2.10343 2.06692 2.11283 2.10746 2.06230 2.11343 2.08802 2.10880 2.08636 2.08773 2.07110 2.12435 1.94143 1.94156 1.83287 1.91575 1.91527 1.91537 -0.00259 3.13949 1.07511 -1.06647 -3.13737 -3.14013 -3.13685 0.00560 0.00476 -3.13740 -3.14061 0.00016 0.00116 -3.14126 -0.00001 -3.14155 3.14141 -0.00013 3.13852 -1.03577 1.02934 -0.00290 2.10600 -2.11208 3.14050 -0.00089 -0.00020 -3.14158 -0.00011 3.14152 3.14143 -0.00013 0.00008 -3.14150 3.14146 -0.00012 3.14131 -0.00006 0.00030 -3.14107 3.14138 0.00024 -0.00075 3.14130 0.00007 -3.14153 -3.14155 0.00003 -3.14158 -0.00030 -0.00050 3.14078 3.14119 -0.00032 0.00007 -3.14145 0.00031 -3.14097 -3.14150 0.00040 0.00056 -3.14111 -3.14150 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.005928 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624351e-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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 12 17 3 5 8 5 6 9 7 10 18 11 19 13 14 20 21 22 11 23 24 15 16 15 25 16 26 27 28 29 30 31 1.3979 1.4669 1.3117 1.4329 1.4262 1.4321 1.4164 1.517 1.4247 1.4131 1.0964 1.4053 1.0944 1.4235 1.4239 1.1038 1.1045 1.1043 1.4173 1.0959 1.0957 1.4237 1.4197 1.4049 1.0945 1.4021 1.0947 1.0943 1.0937 1.1069 1.1069 1.0995 -DE/DX = 0.0001|-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 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 12 3 2 5 5 6 2 2 4 4 4 10 5 5 11 3 3 13 4 4 4 20 20 21 6 6 11 7 7 10 1 1 15 8 8 15 8 8 16 12 12 13 12 12 14 1 1 1 29 29 30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 17 5 8 6 9 9 4 7 7 10 18 18 11 19 19 13 14 14 20 21 22 21 22 22 11 23 23 10 24 24 15 16 16 15 25 25 16 26 26 13 27 27 14 28 28 29 30 31 30 31 31 117.989 114.7235 114.8163 117.9888 121.3404 120.6708 115.6854 123.7881 120.5265 121.4786 118.8843 119.6371 120.2853 118.0882 121.6265 125.2983 115.5355 119.1662 110.7142 111.2052 111.2156 108.5918 108.6206 106.3429 119.973 119.8854 120.1416 119.7478 120.1798 120.0724 124.4063 115.2895 120.3042 120.5206 118.4263 121.0531 120.7497 118.1598 121.0904 119.6371 120.8192 119.5437 119.6221 118.66 121.7179 111.2304 111.2431 105.015 109.7616 109.7413 109.7473 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 5 3 3 2 2 6 6 9 9 5 5 9 9 5 5 5 6 6 6 2 2 4 4 4 4 18 18 5 5 19 19 3 3 14 14 3 3 13 13 6 6 23 23 1 1 16 16 1 1 15 15 8 8 25 25 8 8 26 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 12 12 17 17 17 3 5 5 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 15 16 29 30 31 8 4 7 13 14 2 7 2 7 10 18 10 18 20 21 22 20 21 22 11 19 11 19 11 23 11 23 10 24 10 24 15 25 15 25 16 26 16 26 7 24 7 24 13 27 13 27 14 28 14 28 12 27 12 27 12 28 12 -0.252 179.785 61.7096 -60.9868 -179.6455 -179.9171 -179.7124 0.3178 0.3001 -179.7346 -179.9587 0.0121 0.0433 -179.9858 0.006 -179.9923 180.004 0.0057 179.6665 -59.5145 58.8041 -0.3314 120.4876 -121.1938 179.9474 -0.0393 -0.021 -180.0077 -0.0155 179.9968 179.9828 -0.0049 0.0114 -179.9901 179.9977 -0.0039 179.979 0.0 0.0149 -179.9641 179.9882 0.0209 -0.0442 179.9885 0.0066 -179.9918 -180.0057 -0.0042 -179.9946 -0.0141 -0.0333 179.9472 179.9691 -0.026 0.0044 -179.9907 0.0233 -179.9574 -179.9983 0.021 0.0345 -179.9705 -179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.090489 0.000000 5.549162 1.252739 0.000000 8.262548 2.430112 3.045900 0.000000 7.469376 1.400365 2.173747 1.394763 0.000000 9.629927 3.701760 4.273588 1.394920 2.415889 0.000000 8.232805 2.411207 3.026360 2.415805 1.394837 2.789454 0.000000 4.143810 2.178207 1.405352 4.289032 3.440409 5.594834 4.264192 0.000000 7.888117 2.881327 3.327343 1.493875 2.514330 2.489923 3.792020 4.266557 0.000000 10.233484 4.190132 4.764251 2.416078 2.789854 1.394754 2.415970 6.135962 3.775964 0.000000 9.604256 3.689285 4.259551 2.789579 2.415897 2.415699 1.394737 5.575668 4.283312 1.394876 0.000000 1.360985 4.762852 4.188178 6.935737 6.129481 8.292991 6.906933 2.782826 6.631731 8.883130 8.268756 0.000000 3.658481 3.035003 2.419076 4.784287 4.270609 6.145665 5.335379 1.391357 4.305993 6.928065 6.583610 2.415921 0.000000 3.658427 3.034760 2.418982 5.354847 4.270184 6.592405 4.751853 1.391341 5.539513 6.914239 6.112602 2.415974 2.415814 0.000000 2.386825 4.265408 3.693834 6.145747 5.579161 7.519370 6.576794 2.409971 5.608134 8.286670 7.875422 1.394900 1.394807 2.789677 0.000000 2.386571 4.265284 3.693810 6.599717 5.578898 7.888781 6.112989 2.409962 6.602801 8.275189 7.486195 1.394795 2.789579 1.394906 2.415913 0.000000 1.426770 6.847523 6.327504 8.818625 8.210134 10.202716 9.130787 4.958779 8.213335 10.957250 10.473533 2.378139 4.103273 4.793158 2.708707 3.670683 0.000000 10.340895 4.590645 5.110579 2.164582 3.406956 1.086789 3.876139 6.384604 2.704404 2.144474 3.394187 9.023086 6.766585 7.479518 8.133436 8.735613 10.802230 0.000000 7.901941 2.647263 3.144723 3.404838 2.161094 3.876413 1.087001 4.168568 4.672970 3.396983 2.148389 6.622387 5.401319 4.330017 6.514369 5.657924 8.928012 4.963044 0.000000 8.844494 3.955195 4.402042 2.155258 3.423726 2.590650 4.567729 5.334737 1.095513 3.981730 4.788516 7.622026 5.267122 6.626645 6.525829 7.665363 9.068909 2.343752 5.535770 0.000000 7.387859 2.984681 2.998259 2.136985 2.886534 3.152466 4.179504 3.835633 1.094676 4.367433 4.778957 6.139929 3.736886 5.186140 5.047345 6.197459 7.665208 3.364649 4.968444 1.768270 0.000000 7.389233 2.762369 3.415674 2.142259 2.779150 3.259595 4.110093 4.088935 1.095106 4.449171 4.788294 6.194835 3.991535 5.318155 5.174647 6.255276 7.665803 3.536836 4.859925 1.760463 1.785544 0.000000 11.312881 5.276154 5.822649 3.400343 3.875886 2.154154 3.400089 7.204679 4.643010 1.086032 2.154046 9.960484 7.986999 7.970367 9.353731 9.339611 12.031956 2.465894 4.292089 4.655479 5.240810 5.357709 0.000000 10.285156 4.562900 5.079880 3.875645 3.400112 3.399879 2.154003 6.343429 5.369362 2.153988 1.086066 8.970666 7.450974 6.704967 8.699075 8.069340 11.239866 4.288442 2.471512 5.853018 5.844786 5.854619 2.480714 0.000000 4.533890 3.157383 2.658253 4.371913 4.182511 5.703767 5.412213 2.158428 3.610605 6.658234 6.535230 3.398088 1.086834 3.403439 2.150312 3.876393 4.722790 6.179786 5.688819 4.463017 2.947635 3.337979 7.680449 7.490341 0.000000 4.533033 3.158162 2.659240 5.425723 4.183036 6.533978 4.337264 2.159043 5.890358 6.633880 5.662600 3.397589 3.403797 1.086730 3.876380 2.149656 5.765142 7.504128 3.713477 6.982509 5.634708 5.759112 7.650897 6.107146 4.306424 0.000000 2.693973 5.046655 4.528917 6.688434 6.304122 8.054662 7.408822 3.366108 5.931068 8.945774 8.661988 2.192581 2.110904 3.872562 1.084644 3.423039 2.408938 8.557818 7.441761 6.734520 5.329691 5.450931 9.995922 9.541191 2.409854 4.959245 0.000000 2.635045 5.085894 4.567281 7.467644 6.348466 8.712377 6.706743 3.393000 7.585000 8.976885 8.069577 2.158051 3.876170 2.150959 3.402899 1.086605 4.052419 9.609570 6.104235 8.660949 7.218918 7.235169 10.023623 8.542184 4.962992 2.468248 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13220 0.85948 0.93891 0.88009 1.04076 1.12673 1.30789 0.20748 0.27681 0.46577 1.15993 0.82997 0.90938 0.84740 0.99841 0.77984 1.08640 0.06777 0.24813 0.12644 1.15994 0.82996 0.90866 0.86273 0.99744 0.77666 1.08582 0.06363 0.25473 0.14299 1.17433 0.81392 0.75823 0.35976 0.92552 0.90440 0.78534 -0.10005 -0.14021 0.19628 1.17425 0.81373 0.76851 0.32811 0.85582 0.95674 0.82248 0.01081 -0.10333 0.20316 1.17436 0.81402 0.75436 0.52357 0.92031 0.93967 0.77366 0.08412 0.18407 0.24624 1.17433 0.81405 0.75297 0.52322 0.92739 0.92823 0.78517 0.08627 0.14143 0.24376 1.17425 0.81382 0.76784 0.33317 0.85412 0.95099 0.83073 -0.04925 -0.22724 0.19950 1.17414 0.81430 0.72327 0.73046 0.93503 0.88976 0.93376 0.23815 0.17396 0.22738 1.17437 0.81413 0.75577 0.50868 0.94119 0.91934 0.76729 0.15494 -0.03436 0.23789 1.17437 0.81415 0.75576 0.50430 0.91840 0.94012 0.76894 0.01153 0.10448 0.23539 1.17438 0.81403 0.77888 0.25404 0.77864 0.97175 0.82390 -0.02068 -0.11149 0.18440 1.17432 0.81399 0.74949 0.55196 0.92515 0.93033 0.78480 0.12283 0.12740 0.23777 1.17433 0.81407 0.75172 0.53381 0.92328 0.93332 0.78284 0.10518 0.13276 0.23595 1.17427 0.81411 0.74833 0.50430 0.92582 0.93050 0.80757 0.05214 0.12174 0.27924 1.17430 0.81412 0.75003 0.51879 0.92193 0.93113 0.79597 0.05808 0.13082 0.24142 1.17427 0.81430 0.74859 0.67944 0.92194 0.77266 0.97346 0.20599 0.09106 0.18344 0.52047 0.23680 0.51743 0.24368 0.51486 0.25747 0.51238 0.24706 0.51117 0.24769 0.52068 0.24670 0.52002 0.24609 0.51759 0.24997 0.51656 0.24120 0.51954 0.22686 0.51474 0.22993 0.51664 0.26033 0.51660 0.25980 0.51636 0.23231 0.8566 1.9530 0.0271 2.1328 -81.4757 -85.7142 -107.4720 8.9564 -1.2438 0.6642 10.0783 5.8398 -15.9180 8.9564 -1.2438 0.6642 15.0513 -22.8416 -1.1383 -4.8602 54.2562 4.1047 6.7656 -0.5459 -0.3627 -3.4629 -6256.7627 -852.9727 -177.1154 324.9707 -77.2328 -27.0706 5.6558 8.9152 -2.8830 -1197.8542 -1305.9749 -192.3916 -5.9919 1.4176 -4.2611 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 0 212.16259999999988 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.397906 0.000000 5.646080 1.311700 0.000000 8.746829 2.425475 3.596124 0.000000 7.789619 1.432872 2.312107 1.432121 0.000000 10.106356 3.721397 4.752522 1.416402 2.441531 0.000000 8.413314 2.520568 2.773780 2.480583 1.424659 2.820571 0.000000 4.226768 2.307568 1.426180 4.732863 3.610708 6.007614 4.199953 0.000000 8.531259 2.842189 4.153774 1.516981 2.571406 2.549411 3.877676 4.936865 0.000000 10.591396 4.258102 4.993244 2.468471 2.827014 1.413099 2.441350 6.377553 3.856619 0.000000 9.818615 3.790407 4.177490 2.860859 2.454354 2.450871 1.405305 5.603437 4.377814 1.417307 0.000000 1.397864 5.008506 4.254411 7.375263 6.393805 8.723444 7.025452 2.831846 7.235313 9.193579 8.430422 0.000000 3.754441 2.799407 2.531103 5.030171 4.232206 6.418366 5.154429 1.423487 4.791715 7.056800 6.514638 2.445130 0.000000 3.675229 3.583053 2.410863 5.978682 4.722675 7.163378 4.983039 1.423899 6.322947 7.337360 6.366043 2.439077 2.455484 0.000000 2.495960 4.201813 3.795376 6.417045 5.633975 7.813264 6.506451 2.455878 6.068649 8.459886 7.883767 1.423652 1.404907 2.831090 0.000000 2.380148 4.761207 3.715142 7.186386 6.011262 8.436815 6.369252 2.456587 7.341931 8.694363 7.758991 1.419692 2.834752 1.402082 2.466175 0.000000 1.466931 7.088109 6.555309 9.300260 8.517797 10.701824 9.318199 5.139081 8.850671 11.344809 10.712759 2.455725 4.297361 4.893240 2.893270 3.728566 0.000000 10.896661 4.593140 5.719206 2.169909 3.435595 1.096384 3.916935 6.900592 2.741586 2.175127 3.442219 9.533418 7.159299 8.121716 8.527288 9.351590 11.389837 0.000000 7.896844 2.746039 2.452638 3.456991 2.166897 3.914481 1.094370 3.805954 4.736941 3.445461 2.187565 6.542704 4.980277 4.308519 6.236539 5.710458 8.928811 5.010862 0.000000 9.551124 3.932114 5.241557 2.168914 3.481728 2.636483 4.649432 6.038319 1.103819 4.048115 4.874389 8.280901 5.836343 7.426647 7.069163 8.434166 9.791846 2.362684 5.604531 0.000000 8.045172 2.818948 4.066281 2.175566 2.891580 3.283518 4.236192 4.666743 1.104453 4.506118 4.889230 6.787982 4.375089 6.061025 5.584128 6.988614 8.304635 3.513139 4.976890 1.793209 0.000000 8.034007 2.810228 4.054683 2.175611 2.887050 3.287586 4.233075 4.654896 1.104342 4.509210 4.889323 6.776642 4.368181 6.046127 5.576892 6.974047 8.295714 3.519774 4.972117 1.793443 1.767992 0.000000 11.681558 5.353703 6.069625 3.455581 3.922923 2.177428 3.435303 7.463252 4.726217 1.095927 2.183971 10.283700 8.152014 8.390056 9.555390 9.758093 12.440711 2.501332 4.357081 4.721122 5.403230 5.407754 0.000000 10.414334 4.688244 4.853651 3.956589 3.448887 3.443920 2.173417 6.263715 5.473529 2.183072 1.095740 9.048595 7.307128 6.838199 8.636619 8.239943 11.402781 4.346776 2.530063 5.948235 5.965612 5.965718 2.516684 0.000000 4.667572 2.503108 2.775902 4.383259 3.867363 5.798879 5.017324 2.169669 3.894689 6.616502 6.286689 3.446478 1.094475 3.439060 2.181275 3.928953 4.973993 6.425524 5.079628 4.888012 3.444577 3.443896 7.696274 7.188887 0.000000 4.558108 3.878947 2.575500 6.128537 4.759206 7.168679 4.696932 2.167316 6.716345 7.128971 6.007160 3.440957 3.437354 1.094745 3.925497 2.179343 5.867189 8.193214 3.842287 7.810431 6.544199 6.527563 8.129524 6.318555 4.326277 0.000000 2.782367 4.875554 4.689697 6.892337 6.295219 8.307867 7.303396 3.443811 6.311544 9.090408 8.645196 2.195571 2.165022 3.925360 1.094281 3.461607 2.584060 8.917670 7.141745 7.223779 5.767622 5.764231 10.177881 9.464384 2.509089 5.019700 0.000000 2.559555 5.731698 4.595379 8.145795 6.907441 9.347635 7.113098 3.458012 8.384721 9.500210 8.471351 2.168237 3.928130 2.185074 3.446835 1.093740 4.024064 10.298004 6.343924 9.482254 8.044841 8.028751 10.540030 8.846670 5.022468 2.542427 4.352961 0.000000 2.133786 6.986941 6.570361 9.105355 8.409386 10.510210 9.284902 5.197729 8.569337 11.218084 10.659954 2.783962 4.227269 5.129946 2.884241 4.102807 1.106883 11.150221 8.968262 9.471941 7.910341 8.103215 12.308781 11.394358 4.773715 6.140315 2.383484 4.525072 0.000000 2.133931 6.976853 6.562088 9.093278 8.399804 10.498850 9.278215 5.189863 8.554097 11.209138 10.653228 2.779079 4.219525 5.123301 2.877743 4.097629 1.106868 11.137479 8.963799 9.454727 8.095146 7.887843 12.299992 11.389341 4.765965 6.133773 2.378726 4.521371 1.810753 0.000000 2.048551 8.138667 7.539737 10.380332 9.563376 11.777375 10.312197 6.114631 9.949410 12.388876 11.713060 3.327266 5.362240 5.709058 3.964200 4.428110 1.099521 12.479213 9.867779 10.891069 9.399430 9.388816 13.484560 12.366030 6.069409 6.606587 3.678203 4.481423 1.804524 1.804578 0.000000 1.5252085 0.1719260 0.1548155 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7266 LenP2D= 23762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.289712212822 -725.208683308446 0.081028904376 -725.419912766574 -0.211229458128 -723.755226434988 1.664686331586 -725.443436285700 -1.688209850712 -725.547787261449 -0.104350975748 -725.552386637388 -0.004599375940 -725.553643350519 -0.001256713131 -725.553758597992 -0.000115247474 -725.553803930485 -0.000045332493 -725.553811698449 -0.000007767964 -725.553599567197 0.000212131252 -725.553599802171 -0.000000234974 -725.553599885528 -0.000000083357 -725.553600045951 -0.000000160423 -725.553600059459 -0.000000013508 -725.553600060823 -0.000000001364 -725.553600060935 -0.000000000112 -725.553600060953 -0.000000000018 -725.553600061 19 7.232530430026e+02 -3.845444537590e+03 1.318491456877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36994452e-01 7.68369466e-01 1.06501135e-02 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 8 7 7 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 0.024571941 -0.025712658 -0.005287045 -0.013849962 0.004822805 -0.037889511 0.015350463 -0.002789541 0.037433012 -0.001154239 0.021041881 -0.001793029 -0.031985561 -0.007734158 -0.004963954 -0.008251150 -0.002706724 0.000487047 0.001437067 -0.012836334 -0.001865347 0.018805220 0.001447071 0.006854200 0.003136918 0.007239192 -0.001424656 -0.013768949 -0.000785024 0.002342891 -0.005006190 -0.008480783 -0.000266323 -0.006032747 0.012478611 0.001539380 -0.000662156 0.007439119 0.002173233 0.004846583 -0.011503842 0.000236256 -0.013119943 0.015582990 0.003536126 0.002614414 -0.015076336 -0.000900915 0.018814275 0.005676302 -0.002648533 -0.000182331 0.006576956 0.000535036 0.004878798 -0.003928525 -0.001153874 -0.003979435 0.002821707 0.001207083 0.007112821 0.003011994 0.003909292 0.007561204 0.001264385 -0.003581310 -0.006635312 -0.000298080 0.000945983 -0.002587047 -0.005882240 0.000184858 -0.004227686 0.004068827 0.000958356 -0.003767847 -0.004054887 0.000365228 0.005954222 0.002238566 -0.001039494 0.004686881 -0.003193929 -0.001269185 -0.003695027 0.006864385 0.005108735 -0.004897823 0.007381845 -0.002792200 0.004032599 -0.004973574 -0.000941339 0.037889511 0.010007522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.601943604702 -725.601954336476 -0.000010731774 -725.601954098941 0.000000237535 -725.601954401881 -0.000000302941 -725.601954410633 -0.000000008751 -725.601954415442 -0.000000004810 -725.601954415776 -0.000000000333 -725.601954415803 -0.000000000028 -725.601954415773 0.000000000030 -725.601954416 9 7.219822346008e+02 -3.784977447757e+03 1.289357602099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 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 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 -18.805296 -14.030140 -14.026603 -9.977108 -9.959982 -9.931854 -9.928231 -9.917687 -9.917673 -9.913881 -9.913458 -9.910751 -9.908173 -9.904849 -9.903033 -9.901388 -9.885122 -0.980811 -0.931015 -0.792607 -0.775405 -0.724254 -0.697118 -0.690195 -0.677339 -0.647540 -0.618784 -0.598635 -0.564310 -0.546170 -0.524558 -0.506197 -0.486788 -0.461333 -0.439072 -0.428768 -0.422719 -0.410369 -0.402519 -0.388327 -0.383038 -0.381623 -0.379639 -0.364720 -0.359588 -0.356226 -0.340193 -0.338062 -0.326892 -0.317875 -0.310454 -0.297941 -0.293733 -0.287992 -0.280396 -0.237752 -0.228923 -0.218927 -0.189437 -0.170915 -0.109172 -0.044165 -0.032404 -0.022600 0.004104 0.034751 0.083362 0.087759 0.100453 0.102581 0.113161 0.115941 0.137128 0.138918 0.143245 0.146091 0.149056 0.156252 0.160521 0.163574 0.167403 0.173660 0.181681 0.184373 0.190222 0.202202 0.205947 0.223030 0.228900 0.232412 0.254105 0.258129 0.270711 0.279027 0.279489 0.283396 0.287315 0.290586 0.292047 0.304953 0.313291 0.329430 0.336855 0.342019 0.351934 0.354525 0.356642 0.364716 0.371091 0.374007 0.374237 0.382025 0.388657 0.390880 0.398667 0.407809 0.412134 0.413342 0.415836 0.418181 0.426906 0.431057 0.432670 0.439693 0.453009 0.476856 0.482355 0.485696 0.504138 0.514183 0.559311 0.579088 0.592788 0.601800 0.614741 0.623462 0.625268 0.635132 0.637497 0.646682 0.654423 0.687036 0.688476 0.698747 0.721132 0.773569 0.775791 0.786524 0.842139 0.854204 0.897749 0.906872 0.918653 0.949604 0.953842 0.964228 0.985859 1.003772 1.009082 1.018793 1.037535 1.041588 1.072584 1.075219 1.080901 1.095178 1.118687 1.149307 1.165424 1.175397 1.193863 1.223580 1.276238 1.296826 1.312865 1.338306 1.464793 1.470127 1.493075 1.575372 1.782019 22.263856 22.299325 22.502953 22.530650 22.546941 22.566682 22.577646 22.622071 22.640071 22.668243 22.693338 22.703218 22.769743 22.782650 31.493634 31.613184 41.546555 29.116353 22.045473 22.045261 15.957197 15.958260 15.954659 15.954061 15.955592 15.954672 15.954368 15.954752 15.954602 15.956007 15.955799 15.954967 15.954446 15.955925 2.545759 2.082673 1.576702 1.548037 1.745240 1.552469 1.608472 1.695833 1.695974 1.610263 1.693663 1.474291 1.562364 1.504409 1.469050 1.491005 1.438273 1.395219 1.340386 1.171448 1.322099 1.300543 1.327238 1.246574 1.350903 1.091816 1.271416 1.038857 1.650984 1.220238 1.209498 1.592271 1.516000 1.100302 1.488553 1.681547 1.963764 1.481299 1.170084 1.429441 1.180027 1.600041 1.973699 1.753326 1.393382 1.412679 1.620609 1.832707 1.923908 1.203314 1.281973 1.231084 1.788798 1.863703 1.187768 1.160320 1.245042 1.233955 1.292753 1.425272 1.398582 1.186449 1.581303 1.118205 1.411870 1.757769 0.887760 1.802614 0.967717 1.639429 1.109880 1.285956 1.691206 1.410487 1.472219 1.875890 1.308598 1.653820 1.472564 1.843857 1.514938 1.319641 1.868619 1.405497 1.338003 1.418520 1.475966 1.927996 1.891319 1.415913 1.494588 2.290733 1.891302 1.394097 1.965900 1.573655 1.561206 1.753960 1.749958 1.450532 2.114679 1.533786 2.046380 2.232851 2.412998 1.487133 2.275096 2.329420 2.224584 1.492806 2.237002 1.975935 1.525779 2.290714 2.303185 2.309893 2.141371 3.017279 1.984578 3.199823 2.068941 1.992211 2.325861 2.434323 2.336117 2.567042 2.212969 2.597345 2.760757 2.366192 2.245599 2.527315 2.876384 2.983318 2.799836 2.919063 2.898654 2.877042 2.932348 2.713500 2.989914 2.808246 2.910571 2.498792 3.042012 2.713589 2.700162 2.527042 2.768635 2.842782 2.566627 2.780418 2.630760 2.771496 2.674289 2.698802 2.720262 2.699367 2.792789 2.957227 2.938812 4.030624 4.162095 5.358669 57.411168 57.412461 57.391074 57.409057 57.410877 57.407124 57.404514 57.393166 57.397133 57.397487 57.391803 57.397983 57.382675 57.382259 80.093450 80.041270 105.841416 7.219822346008D+02 PT4622.800S 2017-05-10T02:09:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N 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 -0.236110 -0.053664 -0.082574 0.322492 0.169718 -0.414394 -0.376826 0.352082 -0.840203 -0.239234 -0.227451 0.352163 -0.418050 -0.387257 -0.358032 -0.336583 -0.565140 0.242728 0.238890 0.227673 0.240565 0.241142 0.232617 0.233892 0.232442 0.242234 0.253593 0.255328 0.223034 0.223599 0.251326 0.00000 -9.93185 -9.92823 -9.91769 -9.91767 -9.91388 -9.91346 -9.91075 -9.90817 -9.90485 -9.90303 -9.90139 -9.88512 -0.98081 -0.93101 -0.79261 -0.77541 -0.72425 -0.69712 -0.69019 -0.67734 -0.64754 -0.61878 -0.59864 -0.56431 -0.54617 -0.52456 -0.50620 -0.48679 -0.46133 -0.43907 -0.42877 -0.42272 -0.41037 -0.40252 -0.38833 -0.38304 -0.38162 -0.37964 -0.36472 -0.35959 -0.35623 -0.34019 -0.33806 -0.32689 -0.31788 -0.31045 -0.29794 -0.29373 -0.28799 -0.28040 -0.23775 -0.22892 -0.21893 -0.18944 -0.17092 -0.10917 -0.04416 -0.03240 -0.02260 0.00410 0.03475 0.08336 0.08776 0.10045 0.10258 0.11316 0.11594 0.13713 0.13892 0.14324 0.14609 0.14906 0.15625 0.16052 0.16357 0.16740 0.17366 0.18168 0.18437 0.19022 0.20220 0.20595 0.22303 0.22890 0.23241 0.25410 0.25813 0.27071 0.27903 0.27949 0.28340 0.28731 0.29059 0.29205 0.30495 0.31329 0.32943 0.33685 0.34202 0.35193 0.35453 0.35664 0.36472 0.37109 0.37401 0.37424 0.38203 0.38866 0.39088 0.39867 0.40781 0.41213 0.41334 0.41584 0.41818 0.42691 0.43106 0.43267 0.43969 0.45301 0.47686 0.48236 0.48570 0.50414 0.51418 0.55931 0.57909 0.59279 0.60180 0.61474 0.62346 0.62527 0.63513 0.63750 0.64668 0.65442 0.68704 0.68848 0.69875 0.72113 0.77357 0.77579 0.78652 0.84214 0.85420 0.89775 0.90687 0.91865 0.94960 0.95384 0.96423 0.98586 1.00377 1.00908 1.01879 1.03754 1.04159 1.07258 1.07522 1.08090 1.09518 1.11869 1.14931 1.16542 1.17540 1.19386 1.22358 1.27624 1.29683 1.31287 1.33831 1.46479 1.47013 1.49307 1.57537 1.78202 22.26386 22.29933 22.50295 22.53065 22.54694 22.56668 22.57765 22.62207 22.64007 22.66824 22.69334 22.70322 22.76974 22.78265 31.49363 31.61318 41.54656 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 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 -18.80530 -14.03014 -14.02660 -9.97711 -9.95998 -9.93185 -9.92823 -9.91769 -9.91767 -9.91388 -9.91346 -9.91075 -9.90817 -9.90485 -9.90303 -9.90139 -9.88512 -0.98081 -0.93101 -0.79261 -0.77541 -0.72425 -0.69712 -0.69019 -0.67734 -0.64754 -0.61878 -0.59864 -0.56431 -0.54617 -0.52456 -0.50620 -0.48679 -0.46133 -0.43907 -0.42877 -0.42272 -0.41037 -0.40252 -0.38833 -0.38304 -0.38162 -0.37964 -0.36472 -0.35959 -0.35623 -0.34019 -0.33806 -0.32689 -0.31788 -0.31045 -0.29794 -0.29373 -0.28799 -0.28040 -0.23775 -0.22892 -0.21893 -0.18944 -0.17092 -0.10917 -0.04416 -0.03240 -0.02260 0.00410 0.03475 0.08336 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13233 0.85935 0.94643 0.90037 1.01671 1.11069 1.30072 0.22219 0.29251 0.47551 1.15992 0.83000 0.89745 0.85523 0.94438 1.09742 0.80694 0.08002 0.14752 0.28420 1.15994 0.82998 0.89983 0.85695 0.94325 1.10084 0.79954 0.07837 0.16839 0.27836 1.17445 0.81393 0.76208 0.38850 0.92110 0.90421 0.73610 -0.13992 -0.13426 0.20146 1.17439 0.81390 0.76487 0.40345 0.84094 0.93307 0.80572 0.03849 0.00294 0.22688 1.17440 0.81407 0.75336 0.54059 0.91715 0.92874 0.76652 0.08719 0.15755 0.25661 1.17438 0.81405 0.75573 0.53617 0.93475 0.93531 0.74105 0.03126 0.14537 0.22660 1.17438 0.81405 0.76791 0.35316 0.84767 0.92744 0.81200 0.00775 -0.07900 0.22550 1.17419 0.81430 0.72525 0.72169 0.93231 0.86797 0.93117 0.22043 0.16812 0.23914 1.17444 0.81414 0.75836 0.52610 0.93993 0.91375 0.74203 0.14431 -0.02572 0.24268 1.17441 0.81415 0.75407 0.53301 0.91634 0.93295 0.75858 -0.01175 0.09912 0.25050 1.17450 0.81402 0.78067 0.31834 0.75979 0.96373 0.79494 -0.02435 -0.10225 0.19944 1.17438 0.81403 0.75349 0.56059 0.92659 0.94298 0.73836 0.03866 0.12460 0.21725 1.17442 0.81404 0.75767 0.54751 0.92413 0.94175 0.73562 0.04317 0.15075 0.23216 1.17432 0.81412 0.74677 0.53177 0.91845 0.92001 0.79797 0.01557 0.11248 0.28548 1.17434 0.81413 0.74985 0.54181 0.92885 0.91556 0.78624 0.06714 0.10505 0.24864 1.17435 0.81432 0.74873 0.68924 0.90805 0.76030 0.96689 0.19570 0.09362 0.18656 0.51658 0.25026 0.50992 0.21682 0.51211 0.27605 0.50672 0.25357 0.50675 0.25331 0.51585 0.25717 0.51558 0.25711 0.50943 0.21946 0.51187 0.23472 0.51515 0.24328 0.51102 0.23401 0.51139 0.26320 0.51139 0.26326 0.51264 0.23886 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 O N N 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 -0.256802 -0.103072 -0.115463 0.372370 -0.004651 -0.396157 -0.294670 0.149148 -0.794554 -0.230022 -0.221376 0.321177 -0.290914 -0.321220 -0.316934 -0.331624 -0.537747 0.233160 0.273264 0.211841 0.239705 0.239944 0.226980 0.227313 0.271115 0.253406 0.241568 0.254969 0.225405 0.225342 0.248499 0.00000 6.67759091e-01 8.15042638e-01 -4.40709016e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6973 2.0716 -0.0112 2.6782 -73.7972 -88.4757 -105.1152 9.3828 -0.6853 -0.0494 15.3322 0.6536 -15.9858 9.3828 -0.6853 -0.0494 32.8699 -18.5801 4.3351 -1.0642 58.0731 1.3602 4.8479 -0.1218 1.1090 -1.3079 -6541.3456 -971.7698 -130.9306 478.1955 62.5862 80.7885 -5.3994 104.7033 -8.4213 -1303.2160 -1418.1624 -206.8516 -9.5282 27.2721 39.1575 0 -725.6019544 3.859E-9 2.185E-5 11.3991192,0.4859455,-11.8850647,6.9758858,-0.5094685,-0.0367345 C01 [X(C14H14N2O1)] 0.6677591 0.8150426 -0.0044071 @ 0.000063559 -0.000013533 -0.000079523 0.000002580 -0.000015529 0.000007978 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-0.000006014 0.000005092 -0.000003054 -0.000009961 -0.000000355 0.000000230 0.000006409 212.16259999999988 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000034561 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28102.inp" -scrdir="/scratch/" chk=000034561-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034561 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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| 0.000104 0.000026 0.033648 0.010074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.168672e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.0356420319 198 464 198 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.397907 0.000000 5.646080 1.311700 0.000000 8.746829 2.425475 3.596124 0.000000 7.789619 1.432872 2.312107 1.432121 0.000000 10.106356 3.721397 4.752522 1.416401 2.441531 0.000000 8.413313 2.520567 2.773780 2.480582 1.424658 2.820571 0.000000 4.226768 2.307567 1.426180 4.732862 3.610707 6.007613 4.199953 0.000000 8.531260 2.842189 4.153775 1.516981 2.571407 2.549411 3.877676 4.936865 0.000000 10.591396 4.258102 4.993244 2.468470 2.827013 1.413099 2.441350 6.377552 3.856619 0.000000 9.818616 3.790407 4.177490 2.860859 2.454355 2.450871 1.405305 5.603437 4.377815 1.417307 0.000000 1.397863 5.008506 4.254412 7.375263 6.393805 8.723444 7.025452 2.831847 7.235313 9.193579 8.430422 0.000000 3.754442 2.799407 2.531103 5.030171 4.232206 6.418366 5.154428 1.423487 4.791715 7.056800 6.514638 2.445130 0.000000 3.675230 3.583053 2.410862 5.978682 4.722675 7.163378 4.983039 1.423899 6.322947 7.337359 6.366043 2.439078 2.455485 0.000000 2.495960 4.201813 3.795376 6.417045 5.633976 7.813264 6.506450 2.455878 6.068650 8.459886 7.883768 1.423651 1.404907 2.831090 0.000000 2.380147 4.761207 3.715142 7.186386 6.011262 8.436815 6.369251 2.456587 7.341931 8.694363 7.758991 1.419692 2.834753 1.402082 2.466174 0.000000 1.466932 7.088109 6.555309 9.300260 8.517798 10.701824 9.318198 5.139081 8.850671 11.344809 10.712760 2.455725 4.297361 4.893240 2.893270 3.728566 0.000000 10.896662 4.593141 5.719207 2.169909 3.435595 1.096385 3.916935 6.900592 2.741586 2.175127 3.442219 9.533419 7.159299 8.121716 8.527289 9.351590 11.389838 0.000000 7.896845 2.746039 2.452638 3.456991 2.166898 3.914480 1.094370 3.805955 4.736941 3.445460 2.187565 6.542705 4.980278 4.308519 6.236540 5.710459 8.928812 5.010863 0.000000 9.551124 3.932114 5.241557 2.168914 3.481728 2.636482 4.649431 6.038318 1.103818 4.048114 4.874389 8.280901 5.836342 7.426647 7.069164 8.434165 9.791846 2.362684 5.604530 0.000000 8.045173 2.818949 4.066282 2.175566 2.891580 3.283517 4.236192 4.666743 1.104453 4.506118 4.889231 6.787982 4.375089 6.061025 5.584128 6.988614 8.304635 3.513140 4.976891 1.793209 0.000000 8.034008 2.810228 4.054683 2.175611 2.887049 3.287585 4.233074 4.654895 1.104342 4.509209 4.889323 6.776643 4.368181 6.046127 5.576893 6.974047 8.295715 3.519774 4.972117 1.793442 1.767992 0.000000 11.681558 5.353703 6.069625 3.455580 3.922923 2.177428 3.435303 7.463252 4.726217 1.095927 2.183971 10.283700 8.152014 8.390056 9.555390 9.758093 12.440711 2.501331 4.357081 4.721121 5.403230 5.407753 0.000000 10.414334 4.688244 4.853651 3.956589 3.448887 3.443920 2.173417 6.263715 5.473529 2.183072 1.095740 9.048596 7.307128 6.838199 8.636619 8.239944 11.402781 4.346776 2.530063 5.948234 5.965612 5.965718 2.516684 0.000000 4.667573 2.503108 2.775903 4.383258 3.867362 5.798878 5.017324 2.169669 3.894689 6.616501 6.286689 3.446479 1.094475 3.439061 2.181276 3.928954 4.973994 6.425524 5.079628 4.888011 3.444576 3.443896 7.696274 7.188887 0.000000 4.558108 3.878946 2.575499 6.128536 4.759205 7.168678 4.696931 2.167316 6.716345 7.128970 6.007160 3.440958 3.437354 1.094745 3.925497 2.179344 5.867189 8.193214 3.842287 7.810430 6.544199 6.527563 8.129523 6.318555 4.326277 0.000000 2.782368 4.875554 4.689697 6.892337 6.295219 8.307867 7.303395 3.443811 6.311544 9.090408 8.645196 2.195571 2.165022 3.925360 1.094282 3.461607 2.584061 8.917671 7.141746 7.223779 5.767622 5.764232 10.177881 9.464384 2.509090 5.019700 0.000000 2.559554 5.731698 4.595379 8.145795 6.907441 9.347635 7.113097 3.458012 8.384721 9.500210 8.471351 2.168237 3.928131 2.185075 3.446834 1.093741 4.024064 10.298004 6.343925 9.482253 8.044841 8.028751 10.540030 8.846670 5.022469 2.542428 4.352961 0.000000 2.133786 6.986941 6.570362 9.105355 8.409386 10.510210 9.284902 5.197730 8.569337 11.218084 10.659955 2.783962 4.227270 5.129947 2.884241 4.102807 1.106883 11.150221 8.968263 9.471941 7.910341 8.103216 12.308781 11.394358 4.773716 6.140315 2.383484 4.525072 0.000000 2.133931 6.976854 6.562088 9.093279 8.399805 10.498850 9.278215 5.189863 8.554097 11.209138 10.653228 2.779078 4.219525 5.123301 2.877743 4.097629 1.106868 11.137480 8.963799 9.454726 8.095146 7.887844 12.299992 11.389341 4.765966 6.133773 2.378726 4.521371 1.810752 0.000000 2.048551 8.138668 7.539738 10.380333 9.563376 11.777375 10.312196 6.114632 9.949410 12.388876 11.713060 3.327266 5.362240 5.709059 3.964200 4.428110 1.099521 12.479214 9.867780 10.891069 9.399431 9.388816 13.484560 12.366031 6.069410 6.606588 3.678203 4.481423 1.804524 1.804578 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:9,17,10,11,6,7,13,14,15,16,4,8,12,5,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s3;s4;s6;s7s10;s1;s8;s8;s12s13;s12s14;s1;s6;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5252084 0.1719260 0.1548155 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= 8515 NPrTT= 43764 LenC2= 7266 LenP2D= 23762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.368236013919 -725.405123254296 -0.036887240377 -725.526009092450 -0.120885838154 -724.968927814201 0.557081278249 -725.552199536998 -0.583271722797 -725.599261305142 -0.047061768144 -725.601372730437 -0.002111425295 -725.601635334710 -0.000262604273 -725.601733691440 -0.000098356731 -725.601755659955 -0.000021968514 -725.601950322303 -0.000194662348 -725.601949563707 0.000000758596 -725.601950586662 -0.000001022956 -725.601950688330 -0.000000101668 -725.601950732990 -0.000000044660 -725.601950737610 -0.000000004620 -725.601950737708 -0.000000000097 -725.601950737765 -0.000000000057 -725.601950737753 0.000000000012 -725.601950738 19 7.219822314903e+02 -3.784977329722e+03 1.289357505462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 4160749568 MDV= 3966535694 LenX= 3966535694 LenY= 3966496049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024044. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 1.95D+03 4.09D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 4.50D+02 3.95D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 2.36D+00 1.69D-01. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.32D-03 3.02D-03. 68 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.61D-07 3.50D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 1.24D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.95D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 9.20D-15 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.370 2.965 170.828 -0.056 0.098 74.441 846.086 -26.978 355.704 -0.220 0.345 113.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.200S 2017-05-10T02:12:14.000+02:00 -18.80530 -14.03014 -14.02661 -9.97711 -9.95998 -9.93185 -9.92823 -9.91769 -9.91767 -9.91388 -9.91346 -9.91075 -9.90817 -9.90485 -9.90304 -9.90139 -9.88512 -0.98081 -0.93102 -0.79261 -0.77540 -0.72425 -0.69712 -0.69020 -0.67734 -0.64754 -0.61878 -0.59864 -0.56431 -0.54617 -0.52456 -0.50620 -0.48679 -0.46133 -0.43907 -0.42877 -0.42272 -0.41037 -0.40252 -0.38833 -0.38304 -0.38162 -0.37964 -0.36472 -0.35959 -0.35623 -0.34019 -0.33806 -0.32689 -0.31788 -0.31046 -0.29794 -0.29373 -0.28799 -0.28040 -0.23775 -0.22892 -0.21893 -0.18944 -0.17092 -0.10917 -0.04417 -0.03240 -0.02260 0.00410 0.03475 0.08336 0.08776 0.10045 0.10258 0.11316 0.11594 0.13713 0.13892 0.14324 0.14609 0.14906 0.15625 0.16052 0.16357 0.16740 0.17366 0.18168 0.18437 0.19022 0.20220 0.20594 0.22303 0.22890 0.23241 0.25410 0.25812 0.27071 0.27901 0.27949 0.28339 0.28731 0.29058 0.29202 0.30495 0.31329 0.32942 0.33685 0.34202 0.35194 0.35452 0.35664 0.36472 0.37109 0.37401 0.37423 0.38203 0.38867 0.39087 0.39867 0.40782 0.41213 0.41334 0.41584 0.41819 0.42691 0.43107 0.43266 0.43969 0.45301 0.47685 0.48236 0.48569 0.50413 0.51418 0.55931 0.57909 0.59279 0.60180 0.61475 0.62346 0.62527 0.63514 0.63750 0.64668 0.65443 0.68704 0.68848 0.69875 0.72113 0.77357 0.77579 0.78653 0.84213 0.85420 0.89775 0.90687 0.91865 0.94960 0.95384 0.96422 0.98584 1.00377 1.00907 1.01879 1.03754 1.04158 1.07258 1.07521 1.08090 1.09517 1.11868 1.14930 1.16541 1.17539 1.19384 1.22358 1.27623 1.29683 1.31286 1.33830 1.46479 1.47013 1.49307 1.57539 1.78203 22.26386 22.29933 22.50295 22.53065 22.54694 22.56668 22.57765 22.62207 22.64007 22.66824 22.69334 22.70322 22.76974 22.78265 31.49363 31.61318 41.54655 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 O N N 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 -0.256793 -0.103055 -0.115455 0.372340 -0.004650 -0.396168 -0.294603 0.149091 -0.794550 -0.230023 -0.221387 0.321134 -0.290870 -0.321207 -0.316947 -0.331615 -0.537767 0.233160 0.273247 0.211838 0.239703 0.239941 0.226981 0.227312 0.271121 0.253402 0.241588 0.254964 0.225413 0.225351 0.248501 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 N C C C C C C C C C C C C C C -0.256793 -0.103055 -0.115455 0.372340 -0.004650 -0.163007 -0.021355 0.149091 -0.103067 -0.003042 0.005925 0.321134 -0.019749 -0.067805 -0.075358 -0.076651 0.161499 0.00000 6.45157651e-01 8.33027604e-01 3.19448997e-03 4.11369966e+02 2.96533934e+00 1.70828377e+02 -5.59069554e-02 9.84764821e-02 7.44412931e+01 -7.6899 -2.7416 -0.0003 0.0007 0.0008 6.6181 17.4094 44.2373 59.5412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4055 44.2317 59.5307 89.9605 105.4119 117.0775 169.3502 185.9044 195.2128 217.9369 233.5929 261.4947 284.4838 369.5899 379.9495 422.3060 455.1197 455.4656 478.3238 512.8949 536.0222 553.3775 555.3428 617.4686 629.8906 723.7303 727.6772 739.8266 779.4513 781.6830 816.9515 833.1732 846.6928 880.1168 898.3621 963.9380 969.1458 976.2876 982.6285 984.9476 991.9711 995.1923 1038.6738 1045.6925 1094.4519 1105.3688 1111.3784 1143.7202 1155.6486 1166.8637 1179.1528 1202.1481 1221.4940 1245.2516 1278.1607 1290.2303 1347.1988 1376.7118 1382.2040 1398.5721 1425.7701 1433.2247 1438.1768 1458.8106 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