Gaussian 09 GINC-KIMIK2069 CBGUSER 000206582 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.18759999999986 0 1 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6122.inp" -scrdir="/scratch/" chk=000206582.chk nprocshared=4 mem=3GB #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 000206582 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 16 16 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 8 14 6 7 12 31 15 15 29 30 8 17 18 9 10 19 20 11 15 13 21 12 22 13 23 16 24 25 26 27 28 1.8208 1.8282 1.4617 1.3796 1.3782 0.9891 1.2248 1.3878 1.0156 1.0087 1.5163 1.106 1.1054 1.41 1.4069 1.1077 1.1049 1.4012 1.499 1.3907 1.0866 1.3986 1.0934 1.4066 1.0898 1.5136 1.1052 1.1052 1.0993 1.0997 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 12 15 15 29 2 2 2 8 8 17 2 2 9 1 1 1 6 6 19 7 7 11 7 7 13 9 9 12 3 3 11 10 10 12 1 1 1 16 16 24 4 4 5 14 14 14 26 26 27 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 7 31 29 30 30 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 11 15 15 13 21 21 12 22 22 11 13 13 12 23 23 16 24 25 24 25 25 5 9 9 26 27 28 27 28 28 102.0372 118.3649 111.6573 122.6931 118.8775 116.0614 102.5278 108.4803 108.9802 113.4952 112.3475 110.5726 114.4937 123.9551 121.5462 105.06 110.3155 111.2668 111.2352 111.274 107.7253 118.6742 124.8558 116.4518 119.5745 121.0742 119.3488 119.3702 119.059 121.5639 122.9747 115.0389 121.9864 118.8469 121.6372 119.516 106.0246 110.0824 110.09 111.5225 111.5846 107.5568 119.9102 122.1691 117.8026 112.3967 112.3155 110.9253 107.1369 106.8638 106.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 7 7 7 6 6 31 31 29 29 30 30 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 7 7 15 15 7 7 11 11 7 7 21 21 9 9 22 22 3 3 11 11 1 1 1 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 8 14 14 14 6 6 6 7 7 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 6 19 20 16 24 25 8 17 18 9 10 11 13 4 9 4 9 1 19 20 1 19 20 1 19 20 11 15 11 15 13 21 13 21 12 22 12 22 4 5 4 5 12 23 12 23 3 13 3 13 10 23 10 23 26 27 28 26 27 28 26 27 28 178.3793 -61.6489 57.854 -179.8796 -59.1216 59.2837 173.1429 -66.5348 53.9129 -169.2374 11.5645 1.4221 -178.5575 -170.0771 13.7864 -8.2456 175.6179 57.7228 -61.6364 178.2433 -59.0631 -178.4224 61.4574 174.5677 55.2085 -64.9118 -179.6113 1.9995 -0.3918 -178.7809 179.19 -0.2218 0.0462 -179.3656 0.4443 -178.6129 178.9679 -0.0893 150.1866 -33.7698 -28.2348 147.8088 0.2385 -179.804 179.6605 -0.382 179.855 -0.1668 -1.1123 178.8659 179.7985 -0.1599 -0.1813 179.8602 -60.6482 60.2585 179.7811 179.5305 -59.5628 59.9599 59.2169 -179.8764 -60.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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= 42575 LenC2= 7506 LenP2D= 24070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00244 0.00384 0.00530 0.00585 0.00658 0.01561 0.01805 0.01871 0.01967 0.02007 0.02025 0.02042 0.02076 0.02094 0.02096 0.02134 0.02307 0.03992 0.05018 0.05120 0.05171 0.05510 0.05600 0.05642 0.05769 0.05856 0.06048 0.10956 0.11138 0.11380 0.13522 0.13636 0.13729 0.15081 0.15860 0.15990 0.15999 0.16007 0.16019 0.16046 0.16079 0.16287 0.21459 0.22106 0.22425 0.22780 0.23515 0.24084 0.24358 0.24609 0.24921 0.24957 0.25056 0.25220 0.27058 0.29471 0.30831 0.32410 0.32837 0.33007 0.33094 0.33108 0.33119 0.33293 0.33699 0.33756 0.33800 0.34400 0.34817 0.35273 0.36124 0.37508 0.39857 0.41823 0.43812 0.44828 0.45159 0.45415 0.46243 0.47159 0.48217 0.49255 0.49801 0.50211 0.77123 0.87222 RFO step: Lambda=-5.02841719D-08. 1 2 3 0.00120555 0.00000129 0.00000000 0.00000077 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.57953 3.58986 2.77634 2.67073 2.65894 1.86927 2.41000 2.60105 1.93557 1.92575 2.88120 2.09493 2.09664 2.69569 2.67736 2.08522 2.08789 2.67509 2.86856 2.66070 2.06634 2.66166 2.07520 2.66817 2.06688 2.90130 2.08696 2.08679 2.08684 2.08696 2.08911 1.71150 2.08044 1.92968 2.12141 2.04701 2.11463 1.86729 1.91489 1.91692 1.94482 1.91292 1.90668 2.04796 2.13629 2.09884 1.92835 1.89863 1.89229 1.92932 1.90455 1.91026 2.06359 2.21128 2.00823 2.10415 2.10859 2.07044 2.11899 2.02556 2.13863 2.14678 2.04259 2.09380 2.08684 2.11369 2.08266 1.90668 1.88335 1.88330 1.94254 1.94207 1.90403 2.12572 2.10001 2.05724 1.94127 1.94178 1.92090 1.88797 1.88508 1.88491 3.02540 -1.13695 0.93904 3.11196 -1.05692 0.99825 3.10647 -1.06456 1.03150 3.06917 -0.08700 0.00149 3.13818 3.13784 0.01856 0.01398 -3.10530 1.04254 -1.06005 3.12148 -1.05053 3.13008 1.02842 3.12010 1.01752 -1.08415 3.10830 -0.04749 -0.01905 3.10835 -3.11392 0.02830 0.01268 -3.12828 0.01080 -3.13308 -3.11823 0.02108 3.06863 -0.09494 -0.08677 3.03285 0.00247 -3.14050 -3.13974 0.00047 3.14064 0.00408 0.00148 -3.13508 3.13552 -0.00472 -0.01082 3.13213 -1.05451 1.05158 3.14018 -3.13244 -1.02635 1.06226 1.02307 3.12916 -1.06542 0.00005 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00004 0.00005 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00003 0.00004 -0.00005 0.00005 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00078 0.00075 0.00077 0.00027 0.00028 0.00029 0.00056 0.00053 0.00059 -0.00006 -0.00024 0.00000 -0.00004 -0.00035 -0.00037 0.00020 0.00018 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00026 -0.00017 -0.00009 0.00000 0.00021 0.00018 0.00003 0.00001 0.00010 0.00003 0.00002 -0.00005 -0.00022 -0.00020 -0.00013 -0.00011 0.00003 0.00001 0.00005 0.00003 -0.00009 -0.00005 -0.00001 0.00003 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00015 0.00015 -0.00006 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00003 0.00008 0.00001 0.00003 0.00000 -0.00007 0.00001 -0.00003 0.00005 -0.00010 0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00006 0.00023 -0.00010 -0.00013 0.00002 0.00009 -0.00015 0.00003 0.00013 -0.00012 -0.00001 -0.00008 0.00009 -0.00002 -0.00004 -0.00018 0.00003 0.00022 -0.00001 -0.00003 -0.00003 0.00007 -0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00000 0.00002 0.00010 -0.00008 -0.00015 0.00007 0.00003 0.00003 -0.00005 -0.00001 0.00006 0.00004 0.00007 0.00003 -0.00003 -0.00005 -0.00007 0.00112 0.00112 0.00098 0.00054 0.00062 0.00053 0.00031 0.00041 0.00023 -0.00061 -0.00077 0.00022 0.00032 0.00020 0.00020 0.00015 0.00015 0.00022 0.00027 0.00012 0.00008 0.00013 -0.00002 0.00013 0.00017 0.00002 -0.00003 0.00000 0.00013 0.00016 0.00004 -0.00002 -0.00012 -0.00019 -0.00006 -0.00001 -0.00009 -0.00004 -0.00030 -0.00030 -0.00027 -0.00027 0.00004 -0.00002 0.00011 0.00004 0.00008 -0.00002 0.00003 -0.00007 -0.00007 0.00000 0.00003 0.00009 0.00004 0.00008 0.00005 0.00004 0.00008 0.00005 -0.00006 -0.00002 -0.00005 0.00019 0.00020 -0.00006 0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00007 0.00001 -0.00005 0.00006 -0.00009 0.00008 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00005 0.00021 -0.00013 -0.00008 -0.00004 0.00014 -0.00010 0.00001 0.00011 -0.00012 -0.00004 -0.00006 0.00010 -0.00004 -0.00003 -0.00020 0.00001 0.00024 0.00001 -0.00005 -0.00003 0.00008 -0.00006 0.00001 0.00004 -0.00004 -0.00006 0.00010 -0.00004 -0.00002 0.00007 -0.00002 -0.00001 0.00003 0.00012 -0.00011 -0.00019 0.00007 0.00002 0.00006 -0.00005 -0.00001 0.00007 0.00002 0.00006 0.00002 -0.00001 -0.00003 -0.00006 0.00191 0.00187 0.00175 0.00081 0.00091 0.00082 0.00087 0.00094 0.00082 -0.00067 -0.00101 0.00022 0.00028 -0.00015 -0.00017 0.00035 0.00032 0.00022 0.00028 0.00010 0.00006 0.00012 -0.00005 0.00014 0.00020 0.00002 -0.00029 -0.00017 0.00003 0.00016 0.00025 0.00016 -0.00010 -0.00018 0.00005 0.00002 -0.00006 -0.00009 -0.00052 -0.00050 -0.00040 -0.00037 0.00007 -0.00002 0.00016 0.00007 -0.00001 -0.00007 0.00002 -0.00004 -0.00005 0.00004 0.00001 0.00010 0.00007 0.00011 0.00008 0.00008 0.00012 0.00009 -0.00007 -0.00003 -0.00006 3.57972 3.59006 2.77628 2.67077 2.65895 1.86926 2.41000 2.60108 1.93556 1.92577 2.88123 2.09494 2.09666 2.69569 2.67730 2.08522 2.08785 2.67516 2.86848 2.66079 2.06633 2.66164 2.07521 2.66816 2.06686 2.90123 2.08694 2.08679 2.08683 2.08696 2.08911 1.71143 2.08039 1.92974 2.12162 2.04687 2.11455 1.86725 1.91503 1.91682 1.94483 1.91302 1.90656 2.04793 2.13622 2.09894 1.92831 1.89860 1.89209 1.92932 1.90479 1.91027 2.06354 2.21125 2.00831 2.10410 2.10860 2.07049 2.11895 2.02551 2.13873 2.14674 2.04257 2.09387 2.08681 2.11368 2.08269 1.90681 1.88324 1.88312 1.94261 1.94209 1.90410 2.12566 2.10000 2.05731 1.94129 1.94184 1.92092 1.88796 1.88505 1.88485 3.02730 -1.13508 0.94079 3.11277 -1.05602 0.99908 3.10735 -1.06361 1.03233 3.06850 -0.08800 0.00171 3.13846 3.13769 0.01839 0.01433 -3.10497 1.04275 -1.05977 3.12158 -1.05046 3.13020 1.02837 3.12024 1.01771 -1.08412 3.10800 -0.04766 -0.01901 3.10851 -3.11367 0.02846 0.01258 -3.12846 0.01085 -3.13305 -3.11829 0.02099 3.06811 -0.09543 -0.08717 3.03248 0.00254 -3.14052 -3.13958 0.00054 3.14063 0.00401 0.00150 -3.13512 3.13547 -0.00468 -0.01081 3.13223 -1.05444 1.05169 3.14027 -3.13236 -1.02623 1.06235 1.02300 3.12913 -1.06547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005300 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.489372e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 8 14 6 7 12 31 15 15 29 30 8 17 18 9 10 19 20 11 15 13 21 12 22 13 23 16 24 25 26 27 28 1.8942 1.8997 1.4692 1.4133 1.4071 0.9892 1.2753 1.3764 1.0243 1.0191 1.5247 1.1086 1.1095 1.4265 1.4168 1.1034 1.1049 1.4156 1.518 1.408 1.0935 1.4085 1.0982 1.4119 1.0937 1.5353 1.1044 1.1043 1.1043 1.1044 1.1055 -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 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 8 6 12 15 15 29 2 2 2 8 8 17 2 2 9 1 1 1 6 6 19 7 7 11 7 7 13 9 9 12 3 3 11 10 10 12 1 1 1 16 16 24 4 4 5 14 14 14 26 26 27 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 7 31 29 30 30 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 11 15 15 13 21 21 12 22 22 11 13 13 12 23 23 16 24 25 24 25 25 5 9 9 26 27 28 27 28 28 98.0615 119.2002 110.5627 121.5477 117.2849 121.1595 106.9878 109.7153 109.8315 111.4302 109.6021 109.2448 117.3397 122.4002 120.2548 110.4863 108.7837 108.4202 110.5417 109.1226 109.4497 118.2349 126.6973 115.0634 120.5591 120.8131 118.6277 121.4091 116.0563 122.5345 123.0016 117.032 119.9659 119.5669 121.1056 119.3274 109.245 107.9078 107.9053 111.2992 111.2722 109.0931 121.7947 120.3218 117.8711 111.2266 111.2557 110.0596 108.1728 108.007 107.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 7 7 7 6 6 31 31 29 29 30 30 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 7 7 15 15 7 7 11 11 7 7 21 21 9 9 22 22 3 3 11 11 1 1 1 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 8 8 8 14 14 14 6 6 6 7 7 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 6 19 20 16 24 25 8 17 18 9 10 11 13 4 9 4 9 1 19 20 1 19 20 1 19 20 11 15 11 15 13 21 13 21 12 22 12 22 4 5 4 5 12 23 12 23 3 13 3 13 10 23 10 23 26 27 28 26 27 28 26 27 173.3424 -65.1426 53.803 178.302 -60.5573 57.1956 177.9878 -60.9945 59.1008 175.8507 -4.9846 0.0851 179.8045 179.7849 1.0636 0.801 -177.9203 59.733 -60.7362 178.8476 -60.1907 179.3402 58.9239 178.7685 58.2993 -62.1169 178.0922 -2.7211 -1.0914 178.0954 -178.4146 1.6215 0.7264 -179.2374 0.6187 -179.5121 -178.6615 1.2078 175.8194 -5.4396 -4.9715 173.7694 0.1414 -179.9376 -179.8939 0.0271 179.9453 0.2338 0.0846 -179.6269 179.6519 -0.2705 -0.6197 179.4579 -60.4191 60.2511 179.9193 -179.4755 -58.8054 60.8629 58.6177 179.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.18759999999986 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787062 0.000000 8.100767 5.517780 0.000000 5.771168 3.988938 5.141849 0.000000 3.650582 2.686662 6.058527 2.262997 0.000000 2.655048 1.461653 6.391181 5.398276 4.027551 0.000000 4.068761 1.379643 4.139831 3.638497 3.033053 2.440475 0.000000 1.820815 2.323165 7.739036 5.829721 4.152204 1.516303 3.635379 0.000000 4.802050 2.346204 3.700595 2.387874 2.472555 3.689400 1.410035 4.631535 0.000000 4.959333 2.459932 3.628496 4.812866 4.414001 2.872998 1.406945 4.337008 2.458360 0.000000 6.142138 3.635942 2.440072 2.838810 3.655508 4.850778 2.418186 5.944185 1.401207 2.818644 0.000000 6.743458 4.140492 1.378248 4.218280 4.838703 5.058665 2.763804 6.375759 2.416976 2.408387 1.398603 0.000000 6.258188 3.707133 2.349281 5.050804 5.165005 4.260016 2.417666 5.712557 2.831071 1.390737 2.453333 1.406607 0.000000 1.828165 4.411171 9.827315 6.890843 4.778280 4.161029 5.754515 2.836539 6.367996 6.705413 7.749990 8.460032 8.021089 0.000000 4.679722 2.839158 4.906031 1.224767 1.387798 4.283094 2.578965 4.779344 1.498981 3.862209 2.466077 3.761239 4.328094 5.961937 0.000000 2.675989 5.331112 10.460716 7.356908 5.152081 5.303693 6.569366 4.166932 7.017311 7.564553 8.347576 9.132059 8.803014 1.513606 6.475445 0.000000 2.862373 2.093915 6.413386 6.044147 4.583534 1.105990 2.765753 2.204439 4.099914 2.832368 5.127397 5.141019 4.180454 4.481043 4.865168 5.461467 0.000000 3.677323 2.099854 6.269557 5.682130 4.685532 1.105417 2.684258 2.189919 3.944298 2.814844 4.954264 5.003771 4.112342 5.013538 4.681005 6.267323 1.817794 0.000000 2.437792 2.587554 7.913374 5.462694 3.985999 2.177806 3.864965 1.107690 4.643308 4.736084 5.978549 6.554003 6.046299 3.033592 4.565462 4.425288 3.122611 2.524288 0.000000 2.448605 3.320360 8.562154 6.918786 5.248858 2.176187 4.548524 1.104921 5.650555 5.031657 6.918072 7.224748 6.417552 3.012093 5.875253 4.413580 2.579088 2.583922 1.786918 0.000000 4.876910 2.746724 4.491811 5.766402 5.108546 2.574094 2.176801 4.087767 3.444798 1.086630 3.905255 3.393999 2.143894 6.588245 4.751842 7.527812 2.286082 2.405645 4.645741 4.571772 0.000000 6.863295 4.500669 2.730392 2.536571 3.906318 5.805145 3.407921 6.780158 2.155707 3.911872 1.093366 2.180009 3.448267 8.377507 2.628523 8.878296 6.136620 5.933197 6.715466 7.798903 4.998501 0.000000 7.066979 4.620995 2.544643 6.110019 6.238666 4.942557 3.418720 6.445255 3.920477 2.170710 3.429691 2.162591 1.089845 8.840789 5.416655 9.644548 4.719936 4.687322 6.849877 7.030529 2.495068 4.335134 0.000000 2.439481 4.966628 10.434561 7.813296 5.742337 4.393593 6.323714 3.007620 7.104292 7.117920 8.476928 9.065468 8.480177 1.105160 6.846775 2.177097 4.620890 5.144341 3.318990 2.763451 6.838218 9.183356 9.214534 0.000000 2.439646 4.535678 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74103 1.22738 0.97717 1.00888 1.06951 0.86279 1.79284 1.80569 1.79826 0.21162 0.20993 0.21123 0.63070 0.79087 0.69523 0.40729 0.77181 0.58402 1.13227 0.85938 0.93888 0.90269 1.03997 1.10809 1.30815 0.23737 0.30314 0.46823 1.13226 0.85948 0.94587 0.89204 1.04020 1.11914 1.31273 0.28330 0.32441 0.52463 1.13242 0.85929 0.96714 0.84121 1.24958 1.12256 1.04426 0.41718 0.27887 0.34250 1.15915 0.83123 0.82899 0.73659 0.97702 1.03157 1.13332 0.20160 0.26055 0.47360 1.17440 0.81412 0.74519 0.62396 0.86269 0.76046 0.96966 0.05647 0.05952 0.20285 1.17435 0.81388 0.77014 0.29332 0.76512 0.96194 0.84159 -0.00139 -0.07207 0.18796 1.17424 0.81415 0.71491 0.78906 0.88356 0.91388 0.88640 0.10543 0.24029 0.16667 1.17428 0.81389 0.75276 0.44545 0.92120 0.89954 0.81554 -0.09556 -0.11680 0.21416 1.17428 0.81412 0.74788 0.50205 0.92508 0.92718 0.80537 0.01647 0.13130 0.26665 1.17428 0.81402 0.74338 0.57348 0.91757 0.93451 0.79982 0.18602 0.16903 0.24591 1.17439 0.81403 0.77526 0.28413 0.76783 0.96550 0.82592 -0.00272 -0.12342 0.19105 1.17432 0.81407 0.74910 0.55195 0.92698 0.92268 0.78890 0.09360 0.12061 0.23431 1.17427 0.81428 0.72064 0.73970 0.82197 0.93081 0.91837 0.11106 0.22520 0.15346 1.17448 0.81399 0.79176 0.22790 0.85596 0.88676 0.77032 0.08981 0.12794 0.14473 1.17420 0.81438 0.72346 0.67740 0.92082 0.91238 0.89291 0.21654 0.17798 0.15729 0.51272 0.25681 0.51408 0.25455 0.50610 0.21957 0.50772 0.23937 0.51982 0.23113 0.50879 0.22021 0.51247 0.23078 0.51079 0.23842 0.51063 0.23576 0.51047 0.25726 0.51013 0.25389 0.51165 0.26127 0.48165 0.14094 0.49790 0.19090 0.48344 0.15883 4.1694 3.4818 0.1346 5.4337 -83.6791 -102.4173 -106.8410 2.2736 5.0653 7.0247 13.9667 -4.7715 -9.1952 2.2736 5.0653 7.0247 -46.0813 41.7401 52.1647 -16.6996 -52.6827 20.8363 -25.2423 0.5673 2.3284 -3.2987 -5103.7305 -1358.1490 -347.2352 193.1464 95.8114 -140.6586 71.8526 106.4120 36.2151 -1092.8331 -1028.2886 -298.5527 62.3422 82.0114 -21.4262 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 0 226.18759999999986 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075289 0.000000 8.496451 5.643776 0.000000 6.138228 4.251504 5.053540 0.000000 3.903823 2.686707 6.182491 2.317474 0.000000 2.816761 1.469177 6.506151 5.718913 4.029719 0.000000 4.372493 1.413288 4.231043 3.757338 3.016851 2.486328 0.000000 1.894204 2.406658 7.918419 6.345532 4.281064 1.524666 3.745022 0.000000 5.107867 2.425714 3.766518 2.425984 2.480380 3.774832 1.426499 4.820736 0.000000 5.280185 2.480028 3.698890 4.889233 4.427607 2.892500 1.416800 4.385009 2.465529 0.000000 6.464314 3.714529 2.474363 2.769379 3.721638 4.925062 2.439153 6.118851 1.415597 2.810245 0.000000 7.109495 4.237467 1.407051 4.176876 4.932773 5.143286 2.825042 6.529230 2.462911 2.436778 1.408489 0.000000 6.601121 3.760056 2.403994 5.062247 5.220074 4.300375 2.453201 5.788948 2.851505 1.407984 2.442141 1.411937 0.000000 1.899670 4.730811 10.306500 7.657232 5.343796 4.262975 6.111087 2.864611 6.842855 6.992791 8.234514 8.906522 8.357947 0.000000 4.984033 2.983520 4.947409 1.275317 1.376418 4.449139 2.631954 5.094244 1.517979 3.904312 2.475634 3.799973 4.363725 6.570608 0.000000 2.808654 5.801383 11.193178 8.129066 5.874267 5.533741 7.110088 4.264891 7.655472 8.085352 9.031465 9.815953 9.393447 1.535300 7.171404 0.000000 3.019061 2.118096 6.482563 6.142634 4.561963 1.108588 2.788692 2.188306 4.097125 2.896740 5.114820 5.178471 4.230464 4.568486 4.893448 5.714119 0.000000 3.808147 2.120248 6.432845 6.214561 4.737504 1.109492 2.777663 2.165779 4.131125 2.806439 5.121280 5.137597 4.148073 5.027712 4.986926 6.407515 1.808522 0.000000 2.480253 2.665192 8.153024 6.238151 4.179555 2.173216 4.003148 1.103448 4.930706 4.768847 6.253050 6.765836 6.132165 3.050736 5.046648 4.474047 3.103715 2.498414 0.000000 2.476156 3.370469 8.656423 7.429619 5.378582 2.156159 4.606403 1.104866 5.793728 5.005141 7.031714 7.298623 6.406602 2.933694 6.169972 4.398290 2.508825 2.502785 1.802843 0.000000 5.188970 2.746147 4.559983 5.880542 5.123865 2.559637 2.188633 4.070420 3.461345 1.093459 3.903573 3.419968 2.157161 6.787161 4.811894 7.976820 2.412604 2.255376 4.563569 4.470901 0.000000 7.140908 4.562792 2.777111 2.320076 3.939110 5.872890 3.413466 6.959361 2.139048 3.907546 1.098151 2.203059 3.454209 8.876828 2.570657 9.559759 6.096955 6.122395 7.023450 7.927342 5.000990 0.000000 7.398901 4.658967 2.604454 6.120855 6.299786 4.956659 3.450322 6.476114 3.945126 2.183999 3.428393 2.168556 1.093744 9.122137 5.456150 10.203733 4.770672 4.660790 6.870252 6.959537 2.497035 4.357814 0.000000 2.473572 5.165416 10.707624 8.491959 6.198650 4.391694 6.529312 2.993096 7.430465 7.226547 8.788403 9.316746 8.617518 1.104373 7.343848 2.192842 4.574046 5.039420 3.332570 2.642166 6.856152 9.519855 9.280211 0.000000 2.473476 4.800478 10.425167 7.580194 5.278498 4.432747 6.207266 2.959780 6.882901 7.152271 8.293187 9.018854 8.516464 1.104283 6.530991 2.192435 4.975747 5.055157 2.730350 3.127265 6.988612 8.901556 9.312151 1.799143 0.000000 3.002273 5.741264 10.971754 7.496175 5.315612 5.754978 6.989424 4.590569 7.334834 8.100461 8.700456 9.613539 9.347607 2.191881 6.653283 1.104308 6.016297 6.674680 4.676587 4.960944 8.140023 9.116802 10.234324 3.113647 2.543834 0.000000 3.001166 6.046964 11.237399 8.410260 6.223804 5.723019 7.274072 4.611875 7.846548 8.164629 9.169452 9.890461 9.437976 2.192296 7.446798 1.104374 5.689620 6.662608 5.050035 4.672421 8.026385 9.716309 10.204263 2.545927 3.113633 1.788817 0.000000 3.804577 6.761226 12.233358 9.097140 6.836716 6.413709 8.105774 5.042016 8.671561 9.064916 10.061777 10.846970 10.397326 2.177988 8.160425 1.105510 6.635743 7.205336 5.139410 5.034150 8.907928 10.587001 11.192707 2.541409 2.542121 1.787860 1.787804 0.000000 2.962117 1.918323 6.415247 3.241530 1.024260 3.114119 2.672918 3.267049 2.663645 4.056333 4.052273 5.070853 5.075053 4.472201 2.102114 5.157948 3.682119 3.902237 3.243777 4.360390 4.569705 4.506626 6.106776 5.261138 4.454414 4.748198 5.506560 6.134568 0.000000 4.280070 3.630559 6.994453 2.521853 1.019064 4.891180 4.035420 4.914476 3.401300 5.444887 4.522571 5.812068 6.199056 5.485621 2.054024 5.798449 5.433047 5.629942 4.723488 5.997800 6.137340 4.549058 7.285005 6.447039 5.361664 5.076963 6.204672 6.703558 1.779819 0.000000 8.887616 6.085125 0.989176 4.732379 6.199929 7.097898 4.697359 8.439943 3.942590 4.416590 2.534501 1.983927 3.242047 10.695822 4.878036 11.501253 7.129788 7.100744 8.617257 9.252586 5.363870 2.417866 3.574976 11.180550 10.786132 11.189047 11.565909 12.547232 6.584046 6.910269 0.000000 0.9280216 0.2056766 0.1736367 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= 191 191 191 191 192 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 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= 42575 LenC2= 7402 LenP2D= 23509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.59D-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 -1105.34192456298 -1105.33107401939 0.010850543599 -1105.53348545386 -0.202411434478 -1105.51266856654 0.020816887323 -1105.65729749258 -0.144628926039 -1105.67085390989 -0.013556417314 -1105.67167909779 -0.000825187898 -1105.67186554627 -0.000186448478 -1105.67187533023 -0.000009783963 -1105.67187811384 -0.000002783604 -1105.67197354811 -0.000095434270 -1105.67197389683 -0.000000348722 -1105.67197375877 0.000000138057 -1105.67197393047 -0.000000171701 -1105.67197393602 -0.000000005544 -1105.67197393641 -0.000000000396 -1105.67197393645 -0.000000000039 -1105.67197393646 -0.000000000005 -1105.67197394 18 1.102065076830e+03 -5.011316438195e+03 1.597624109463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. 1.64035907e+00 1.36986473e+00 5.29481550e-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 16 8 8 8 7 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 -0.004968860 -0.007654693 -0.022901172 0.007917704 0.004912611 0.004397355 -0.024403589 -0.004705877 -0.003299136 -0.036685511 -0.050583671 0.030595169 -0.000772174 0.010605716 -0.001926057 -0.004556073 -0.002928125 0.005560543 -0.004598771 -0.004240671 -0.002702145 0.001312515 0.013736401 0.016580204 -0.001824233 -0.002602208 -0.001483584 0.006786829 0.003462180 0.001069649 -0.002841775 -0.000745821 0.000717393 0.001220073 0.006165981 -0.000396899 -0.004015183 -0.000353427 -0.000597845 0.012750087 0.002185466 0.010823861 0.040299131 0.032080510 -0.026956755 0.012120310 -0.008107591 -0.007331751 0.004001577 0.004134021 0.000682244 0.000875512 0.003360196 0.000713340 -0.003172881 0.001171459 -0.001923281 -0.000174631 0.000885121 -0.002289181 0.002143900 0.004201410 0.000237929 0.000310574 -0.002403946 0.000895919 -0.002006429 0.001079104 -0.000414484 0.000167304 0.000259344 -0.001099262 -0.000686585 -0.000875376 -0.000419944 -0.003317877 -0.002605617 0.000987903 -0.001061934 0.003315633 -0.002032584 0.004156131 -0.000809695 0.001479117 0.001279698 0.008028300 -0.001727960 -0.000019229 -0.011713546 0.002981163 -0.000235611 0.000746811 -0.000219748 0.050583671 0.011030196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.69077161602 -1105.69079415264 -0.000022536621 -1105.69079407330 0.000000079344 -1105.69079428140 -0.000000208107 -1105.69079432074 -0.000000039339 -1105.69079433490 -0.000000014158 -1105.69079433532 -0.000000000422 -1105.69079433539 -0.000000000074 -1105.69079433538 0.000000000012 -1105.69079434 9 1.101199932799e+03 -4.943726709656e+03 1.564310213468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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 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 -88.084155 -18.809241 -18.790477 -18.715618 -13.999086 -9.994041 -9.980548 -9.975929 -9.967745 -9.945395 -9.936870 -9.924010 -9.918702 -9.914515 -9.908773 -9.902998 -7.684872 -5.708320 -5.703880 -5.693471 -0.984223 -0.968071 -0.927406 -0.808079 -0.785721 -0.752811 -0.717261 -0.696488 -0.673557 -0.640648 -0.591413 -0.580119 -0.554873 -0.537059 -0.525328 -0.500620 -0.493608 -0.473711 -0.450253 -0.437057 -0.419790 -0.408664 -0.399925 -0.397931 -0.390223 -0.383403 -0.375026 -0.366704 -0.349818 -0.344666 -0.343240 -0.330639 -0.324757 -0.322857 -0.311972 -0.308072 -0.291861 -0.282814 -0.261087 -0.233462 -0.209643 -0.199152 -0.191774 -0.187186 -0.067448 -0.027387 -0.012807 0.007868 0.025476 0.034653 0.046954 0.069877 0.081217 0.090099 0.096764 0.108364 0.118353 0.127479 0.132964 0.141774 0.143897 0.149418 0.160127 0.160897 0.164100 0.170767 0.171984 0.180410 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74106 1.22734 0.97780 1.00889 1.07067 0.88782 1.79019 1.80396 1.80054 0.21240 0.21054 0.21117 0.59100 0.76425 0.71956 0.39140 0.75611 0.67724 1.13228 0.85943 0.93624 0.91224 1.01788 1.11048 1.31366 0.24228 0.32496 0.47861 1.13230 0.85945 0.94784 0.90047 1.02012 1.11727 1.31749 0.28722 0.32571 0.53191 1.13251 0.85923 0.96985 0.85997 1.22185 1.11053 1.04727 0.40790 0.29404 0.39884 1.15914 0.83123 0.82708 0.74374 0.96551 1.01653 1.15780 0.17687 0.23313 0.53073 1.17441 0.81415 0.74408 0.62070 0.84668 0.76223 0.97595 0.04390 0.07313 0.18734 1.17442 0.81390 0.76794 0.32895 0.74628 0.95681 0.83421 -0.01294 -0.09923 0.19598 1.17431 0.81416 0.71334 0.80088 0.87217 0.89143 0.88447 0.08953 0.22100 0.20945 1.17433 0.81391 0.75015 0.48501 0.91411 0.88819 0.80975 -0.09785 -0.10893 0.23397 1.17431 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-0.641770 -0.242567 0.293678 -0.670724 0.137355 -0.310596 -0.524894 0.319364 -0.368969 -0.583210 0.147293 -0.654156 0.231374 0.219438 0.269273 0.249206 0.244484 0.281461 0.252967 0.250236 0.250931 0.231530 0.232535 0.223496 0.393746 0.320650 0.359628 0.00000 1.93191071e+00 1.65521969e+00 3.72368503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9104 4.2071 0.9465 6.5352 -84.0148 -104.6250 -106.4897 1.4359 3.9354 2.6577 14.3617 -6.2485 -8.1132 1.4359 3.9354 2.6577 -11.2701 68.0853 62.0193 5.4374 -35.2614 20.6275 -25.8729 -0.6868 18.5195 -0.3533 -5634.8833 -1466.9744 -276.4649 229.2996 168.4815 -214.6452 -3.0302 171.9884 -4.9515 -1268.3140 -1139.0408 -285.8239 36.0070 71.7347 -18.2076 0 -1105.6907943 5.554E-9 2.326E-5 10.6775817,-4.6455955,-6.0319861,1.0675515,2.9258478,1.9759108 C01 [X(C11H15N1O3S1)] 1.9319107 1.6552197 0.3723685 @ -0.000030315 -0.000019698 -0.000049297 0.000028935 0.000011739 0.000030020 0.000000067 -0.000011935 -0.000008615 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-0.000003963 -0.000003863 0.000007598 0.000005220 226.18759999999986 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000206582 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6836.inp" -scrdir="/scratch/" chk=000206582-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 000206582 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 16 16 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 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 (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| 0.000103 0.000033 0.037567 0.009285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.356625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.5257730158 198 456 198 64 64 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 0 226.18759999999986 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075289 0.000000 8.496451 5.643776 0.000000 6.138228 4.251504 5.053541 0.000000 3.903823 2.686707 6.182491 2.317474 0.000000 2.816761 1.469176 6.506150 5.718913 4.029719 0.000000 4.372494 1.413288 4.231042 3.757339 3.016851 2.486328 0.000000 1.894203 2.406658 7.918419 6.345532 4.281064 1.524666 3.745022 0.000000 5.107867 2.425714 3.766518 2.425984 2.480379 3.774833 1.426499 4.820736 0.000000 5.280184 2.480028 3.698890 4.889234 4.427606 2.892500 1.416800 4.385009 2.465530 0.000000 6.464314 3.714529 2.474363 2.769380 3.721638 4.925062 2.439153 6.118851 1.415598 2.810245 0.000000 7.109494 4.237467 1.407051 4.176876 4.932772 5.143286 2.825042 6.529230 2.462911 2.436778 1.408489 0.000000 6.601121 3.760056 2.403994 5.062248 5.220074 4.300375 2.453201 5.788948 2.851506 1.407984 2.442141 1.411937 0.000000 1.899670 4.730811 10.306500 7.657232 5.343797 4.262975 6.111088 2.864611 6.842856 6.992792 8.234515 8.906523 8.357948 0.000000 4.984032 2.983520 4.947409 1.275317 1.376418 4.449139 2.631954 5.094244 1.517978 3.904312 2.475635 3.799972 4.363725 6.570608 0.000000 2.808654 5.801382 11.193177 8.129066 5.874268 5.533741 7.110089 4.264891 7.655472 8.085352 9.031465 9.815953 9.393447 1.535300 7.171405 0.000000 3.019061 2.118095 6.482563 6.142634 4.561962 1.108588 2.788692 2.188305 4.097125 2.896740 5.114820 5.178471 4.230464 4.568486 4.893448 5.714118 0.000000 3.808147 2.120248 6.432844 6.214562 4.737503 1.109492 2.777663 2.165779 4.131125 2.806438 5.121280 5.137596 4.148072 5.027712 4.986926 6.407515 1.808521 0.000000 2.480252 2.665192 8.153025 6.238151 4.179555 2.173216 4.003148 1.103448 4.930706 4.768848 6.253050 6.765836 6.132165 3.050735 5.046649 4.474047 3.103715 2.498415 0.000000 2.476156 3.370468 8.656423 7.429620 5.378582 2.156158 4.606404 1.104867 5.793729 5.005140 7.031714 7.298623 6.406602 2.933695 6.169972 4.398290 2.508824 2.502785 1.802843 0.000000 5.188969 2.746147 4.559983 5.880542 5.123865 2.559636 2.188633 4.070420 3.461346 1.093459 3.903573 3.419968 2.157161 6.787161 4.811894 7.976820 2.412603 2.255375 4.563569 4.470900 0.000000 7.140907 4.562793 2.777110 2.320077 3.939110 5.872890 3.413465 6.959360 2.139048 3.907546 1.098151 2.203058 3.454209 8.876829 2.570657 9.559759 6.096955 6.122394 7.023451 7.927342 5.000990 0.000000 7.398901 4.658967 2.604454 6.120856 6.299786 4.956659 3.450321 6.476114 3.945126 2.183999 3.428393 2.168556 1.093744 9.122138 5.456149 10.203732 4.770672 4.660789 6.870252 6.959537 2.497035 4.357814 0.000000 2.473572 5.165416 10.707624 8.491959 6.198650 4.391694 6.529312 2.993096 7.430465 7.226547 8.788403 9.316746 8.617518 1.104372 7.343848 2.192842 4.574045 5.039420 3.332569 2.642166 6.856152 9.519855 9.280211 0.000000 2.473476 4.800478 10.425167 7.580194 5.278499 4.432748 6.207267 2.959781 6.882902 7.152272 8.293187 9.018854 8.516465 1.104283 6.530991 2.192435 4.975747 5.055158 2.730350 3.127266 6.988612 8.901557 9.312152 1.799142 0.000000 3.002273 5.741264 10.971755 7.496175 5.315612 5.754978 6.989425 4.590568 7.334834 8.100461 8.700456 9.613539 9.347607 2.191880 6.653283 1.104309 6.016297 6.674680 4.676587 4.960944 8.140023 9.116802 10.234324 3.113646 2.543834 0.000000 3.001166 6.046964 11.237399 8.410260 6.223804 5.723019 7.274073 4.611875 7.846549 8.164630 9.169452 9.890461 9.437976 2.192296 7.446799 1.104373 5.689620 6.662608 5.050035 4.672422 8.026385 9.716309 10.204263 2.545927 3.113632 1.788817 0.000000 3.804576 6.761225 12.233357 9.097139 6.836715 6.413709 8.105774 5.042015 8.671561 9.064915 10.061777 10.846969 10.397326 2.177987 8.160425 1.105510 6.635742 7.205336 5.139409 5.034150 8.907927 10.587001 11.192706 2.541408 2.542120 1.787860 1.787803 0.000000 2.962117 1.918323 6.415246 3.241530 1.024260 3.114119 2.672918 3.267049 2.663645 4.056333 4.052273 5.070853 5.075054 4.472202 2.102114 5.157948 3.682119 3.902238 3.243777 4.360391 4.569705 4.506626 6.106776 5.261138 4.454415 4.748198 5.506560 6.134567 0.000000 4.280070 3.630560 6.994454 2.521854 1.019064 4.891180 4.035421 4.914476 3.401301 5.444887 4.522572 5.812069 6.199056 5.485621 2.054025 5.798449 5.433047 5.629943 4.723488 5.997800 6.137341 4.549058 7.285006 6.447039 5.361664 5.076963 6.204672 6.703558 1.779819 0.000000 8.887616 6.085126 0.989176 4.732379 6.199929 7.097897 4.697358 8.439942 3.942590 4.416590 2.534501 1.983927 3.242048 10.695822 4.878035 11.501253 7.129788 7.100743 8.617257 9.252585 5.363870 2.417866 3.574976 11.180550 10.786132 11.189047 11.565909 12.547232 6.584046 6.910269 0.000000 C11H15NO3S 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 0 226.18759999999986 AuxInfo=1/0/N:16,14,13,10,6,8,11,12,9,7,15,5,3,4,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:31SOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s1s6;s7;s7;s9;s3s11;s10s12;s1;s4s5s9;s14;s6;s6;s8;s8;s10;s11;s13;s14;s14;s16;s16;s16;s5;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9280216 0.2056766 0.1736367 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= 42575 LenC2= 7402 LenP2D= 23509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.59D-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 -1105.36762570863 -1105.29414568724 0.073480021393 -1105.53118368203 -0.237037994793 -1105.51003539090 0.021148291133 -1105.65393232290 -0.143896932007 -1105.68964807338 -0.035715750475 -1105.69051451639 -0.000866443007 -1105.69087698242 -0.000362466033 -1105.69089361344 -0.000016631016 -1105.69089730104 -0.000003687603 -1105.69080261549 0.000094685549 -1105.69080280729 -0.000000191795 -1105.69080261032 0.000000196962 -1105.69080299037 -0.000000380051 -1105.69080299893 -0.000000008554 -1105.69080299952 -0.000000000590 -1105.69080299958 -0.000000000062 -1105.69080299957 0.000000000013 -1105.69080300 18 1.101199933947e+03 -4.943726782657e+03 1.564310272695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 8.93D-15 1.04D-09 XBig12= 3.81D+02 1.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.57D+02 2.33D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 4.95D-01 7.18D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 2.71D-04 1.61D-03. 65 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 3.69D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 3.76D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 9.13D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.711 -7.626 163.111 -9.228 -2.657 87.626 379.834 0.906 323.035 -26.686 -4.875 144.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.300S 2017-11-14T16:27:51.000+01:00 -88.08415 -18.80924 -18.79048 -18.71562 -13.99909 -9.99404 -9.98055 -9.97593 -9.96774 -9.94540 -9.93687 -9.92401 -9.91870 -9.91451 -9.90877 -9.90300 -7.68487 -5.70832 -5.70388 -5.69347 -0.98422 -0.96807 -0.92740 -0.80808 -0.78571 -0.75281 -0.71726 -0.69649 -0.67356 -0.64065 -0.59141 -0.58012 -0.55487 -0.53706 -0.52532 -0.50062 -0.49361 -0.47371 -0.45025 -0.43706 -0.41979 -0.40866 -0.39993 -0.39793 -0.39022 -0.38340 -0.37502 -0.36670 -0.34982 -0.34466 -0.34324 -0.33064 -0.32476 -0.32286 -0.31197 -0.30807 -0.29186 -0.28281 -0.26109 -0.23346 -0.20964 -0.19915 -0.19177 -0.18718 -0.06744 -0.02739 -0.01282 0.00786 0.02548 0.03465 0.04696 0.06988 0.08122 0.09010 0.09676 0.10836 0.11835 0.12747 0.13296 0.14177 0.14390 0.14942 0.16013 0.16090 0.16410 0.17077 0.17198 0.18041 0.18510 0.19395 0.20549 0.21266 0.23663 0.24387 0.25522 0.25636 0.26639 0.27109 0.27507 0.28125 0.28587 0.28913 0.29171 0.29912 0.30528 0.31276 0.32939 0.33249 0.34345 0.35676 0.36450 0.37401 0.37949 0.38910 0.39713 0.40582 0.41529 0.41925 0.42814 0.43831 0.44878 0.45720 0.47307 0.48469 0.50790 0.51830 0.52891 0.54375 0.55700 0.56529 0.60735 0.61198 0.63519 0.64100 0.65338 0.67213 0.68774 0.70066 0.73714 0.74040 0.75651 0.78375 0.80043 0.82782 0.83202 0.84126 0.86485 0.87574 0.88709 0.89915 0.91663 0.94279 0.97039 0.97858 1.00010 1.00737 1.02280 1.03719 1.04445 1.06008 1.07132 1.07186 1.09135 1.09815 1.10358 1.11705 1.16056 1.20502 1.24148 1.26666 1.28901 1.30972 1.33184 1.38537 1.44000 1.68912 1.72224 1.81162 5.14756 5.17923 5.29532 7.36630 22.25307 22.46981 22.49826 22.51722 22.56854 22.58511 22.60648 22.61958 22.66995 22.69851 22.77744 31.49156 41.51342 41.55582 41.57806 191.60073 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 S O O O N 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 0.158014 -0.328016 -0.439766 -0.301985 -0.641777 -0.242701 0.293641 -0.670707 0.137415 -0.310625 -0.524912 0.319321 -0.368945 -0.583161 0.147274 -0.654158 0.231403 0.219456 0.269285 0.249222 0.244500 0.281476 0.252966 0.250239 0.250933 0.231531 0.232536 0.223495 0.393759 0.320652 0.359636 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 S O O O N C C C C C C C C C C C 0.158014 -0.328016 -0.080131 -0.301985 0.072634 0.208159 0.293641 -0.152201 0.137415 -0.066125 -0.243436 0.319321 -0.115978 -0.081990 0.147274 0.033404 0.00000 -1.96174611e+00 -1.60471795e+00 4.33446985e-01 2.28711245e+02 -7.62639756e+00 1.63110850e+02 -9.22812367e+00 -2.65716249e+00 8.76262392e+01 -7.3638 -2.5229 -0.0011 0.0004 0.0007 6.8200 20.0964 28.7383 49.1475 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 19.9868 28.5349 49.0973 60.3558 71.0295 87.9212 127.4701 138.5539 140.1434 178.6880 210.3284 242.1782 244.7529 315.6767 346.7172 353.6077 361.6778 362.1205 385.9287 410.8828 430.5612 498.9851 532.5168 584.6031 607.1400 620.7083 629.8416 653.9650 690.6168 698.7950 714.3071 735.9682 764.1594 789.3098 809.1934 869.6585 910.9284 915.8836 932.9214 967.3827 997.1107 1012.7977 1037.0944 1056.7097 1064.1044 1076.7556 1084.6248 1133.4109 1155.0630 1176.0166 1194.3667 1219.2304 1241.2109 1243.5640 1268.7316 1286.0474 1311.7406 1354.0296 1367.7799 1397.4199 1397.8165 1426.9542 1438.7407 1459.2666 1469.3467 1471.0137 1484.3252 1489.4398 1563.5223 1600.5601 1607.9000 1632.8036 2961.1430 2988.1221 3006.4767 3011.8094 3028.2422 3068.7923 3082.9026 3086.3014 3099.8712 3120.4353 3156.2847 3177.2467 3449.5776 3585.5060 3641.3261 4.3230 5.1745 3.0547 3.0214 4.6868 5.2805 4.4670 4.9454 4.5954 6.9948 5.3568 1.3965 1.5852 3.5888 4.8894 3.8151 1.2954 3.6886 5.6210 5.0476 3.1413 4.8070 2.4314 4.2759 4.3008 1.4979 4.8383 3.9941 3.3986 4.7058 1.2046 3.3031 4.6787 1.1200 1.5375 2.3877 4.5721 1.4875 1.3454 2.7380 1.7955 1.4750 1.2579 2.4778 2.2410 2.1242 2.2680 1.5542 1.2346 1.1982 2.3194 1.2491 1.2405 2.4530 1.2228 2.0706 1.2619 2.7766 1.4640 5.3074 1.2253 3.8037 1.0975 1.0876 1.2520 1.0397 1.0477 2.1344 1.9023 5.5744 2.6953 6.2744 1.0558 1.0355 1.0569 1.0628 1.1008 1.1061 1.0989 1.1073 1.1036 1.0913 1.0873 1.0968 1.0509 1.0660 1.0999 0.0010 0.0025 0.0043 0.0065 0.0139 0.0240 0.0428 0.0559 0.0532 0.1316 0.1396 0.0483 0.0559 0.2107 0.3463 0.2811 0.0998 0.2850 0.4933 0.5021 0.3431 0.7052 0.4062 0.8610 0.9341 0.3400 1.1309 1.0064 0.9550 1.3539 0.3621 1.0541 1.6097 0.4111 0.5932 1.0640 2.2353 0.7351 0.6899 1.5097 1.0518 0.8915 0.7971 1.6302 1.4951 1.4511 1.5720 1.1764 0.9705 0.9764 1.9494 1.0940 1.1260 2.2350 1.1597 2.0177 1.2793 2.9993 1.6137 6.1064 1.4105 4.5632 1.3385 1.3645 1.5926 1.3256 1.3600 2.7897 2.7399 8.4138 4.1056 9.8558 5.4543 5.4473 5.6285 5.6800 5.9474 6.1372 6.1538 6.2145 6.2484 6.2605 6.3822 6.5234 7.3681 8.0747 8.5928 0.1126 0.1484 1.7825 0.4806 0.9753 7.4365 0.7506 0.3733 1.0129 0.4597 12.1383 2.6786 2.9514 0.4447 3.0443 9.7370 106.0505 38.6022 3.2200 2.8695 17.1199 0.4839 0.3327 17.0352 2.6053 120.4913 6.8719 2.8892 42.8696 32.2765 87.4191 22.1299 11.0505 10.4385 48.8301 23.4376 10.1495 21.9544 4.3402 56.0287 13.3010 6.8126 2.4126 8.0168 22.6188 3.5956 25.2320 272.5213 61.3601 3.3349 188.1309 7.7457 0.9779 29.7334 32.0019 5.2086 8.6623 96.9638 4.8556 38.7223 22.6771 246.3201 17.1473 3.7969 64.3506 15.6388 7.9976 79.4474 135.6543 54.4441 207.8438 75.1560 36.3331 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