Gaussian 09 GINC-KIMIK2035 CBGUSER 000217079 EM64L-G09RevD.01 21-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 315.3315609999999 0 1 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12780.inp" -scrdir="/scratch/" chk=000217079.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217079 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 32 32 32 32 31 16 16 14 14 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 5 10 13 16 5 16 17 6 7 11 12 9 13 16 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 2.0796 1.8463 1.7825 1.7608 1.9066 1.7235 1.7987 1.6521 1.6504 1.464 1.4643 1.3466 1.3286 1.3322 1.4645 1.1143 1.1187 1.517 1.1067 1.1058 1.5169 1.1056 1.1077 1.0961 1.0994 1.0985 1.0961 1.0979 1.0999 1.0999 1.0979 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 13 16 1 1 1 3 3 6 5 5 9 8 1 1 1 13 13 18 6 6 6 14 14 20 7 7 7 15 15 22 2 2 8 11 11 11 24 24 25 12 12 12 27 27 28 2 2 4 4 4 4 30 30 31 1 2 4 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 10 16 17 3 6 7 6 7 7 11 12 13 16 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 8 10 10 24 25 26 25 26 26 27 28 29 28 29 29 4 9 9 30 31 32 31 32 32 101.18 87.7047 103.6585 119.5996 101.5616 96.1983 116.7197 118.9432 99.9142 118.6521 117.6547 114.8758 114.3563 105.1151 111.0909 109.4349 112.927 111.4942 106.8054 102.6124 109.8746 109.026 112.0937 112.338 110.5754 102.9031 109.0289 109.4528 112.1966 111.9663 110.9457 111.0982 122.0825 126.8088 111.374 111.2081 111.3258 108.0254 108.2063 106.4982 111.4268 111.4839 110.9215 108.1862 107.9596 106.6635 122.1987 111.9645 125.8368 112.0635 108.1312 112.0136 108.7565 107.0621 108.7285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 16 16 13 13 17 17 16 16 16 1 3 7 1 3 6 5 5 5 5 5 5 13 9 9 8 8 1 1 18 18 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 10 10 10 13 13 16 16 16 16 17 17 17 6 6 6 7 7 7 11 11 11 12 12 12 9 13 13 16 16 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 6 7 13 18 19 8 10 4 9 2 9 30 31 32 11 11 11 12 12 12 14 20 21 15 22 23 16 2 10 2 4 2 8 2 8 2 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 177.2987 -52.6082 48.8697 -170.1305 -47.6736 70.0167 0.0407 178.9407 -179.9707 0.0914 -178.8136 1.1154 -59.8704 -179.7253 60.4849 -127.5382 4.3297 133.972 173.8074 44.9183 -83.2698 174.9063 55.5185 -65.8102 -178.2497 62.4764 -59.0474 0.246 -0.166 -179.0019 -0.2057 179.8591 87.9546 -93.3272 -33.3081 145.4101 -153.5698 25.1484 178.2707 -61.1785 57.4088 -63.9021 56.6486 175.2359 61.3279 -178.1214 -59.534 176.3477 -62.6701 56.0398 -66.6044 54.3778 173.0878 58.9088 179.891 -61.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 54353 LenC2= 9176 LenP2D= 26187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.79D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00387 0.00464 0.00534 0.00545 0.00592 0.00832 0.01052 0.01359 0.01431 0.01478 0.02104 0.02403 0.03010 0.04733 0.05491 0.05545 0.05654 0.05671 0.05681 0.05790 0.05817 0.05854 0.06634 0.07055 0.08784 0.09890 0.10208 0.10472 0.10986 0.11146 0.11446 0.12857 0.13281 0.13490 0.13868 0.15689 0.15936 0.15993 0.16005 0.16015 0.16026 0.16040 0.16106 0.16221 0.16603 0.17936 0.19340 0.21997 0.22468 0.22805 0.23400 0.24228 0.24778 0.25023 0.25355 0.25511 0.25919 0.26475 0.27555 0.28065 0.29005 0.30734 0.31052 0.31851 0.32064 0.32587 0.32865 0.33077 0.33134 0.33602 0.33655 0.33688 0.33709 0.33803 0.33912 0.34003 0.34109 0.34160 0.34283 0.34501 0.36332 0.37731 0.40604 0.40723 0.42999 0.44772 0.54177 0.55663 0.58106 RFO step: Lambda=-2.40775038D-07. 1 2 3 0.00178019 0.00000237 0.00000000 0.00000143 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 A52 A53 A54 A55 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 4.30174 3.64294 3.47728 3.45291 3.89333 3.38633 3.56921 3.30832 3.27697 2.81898 2.83759 2.65946 2.51894 2.52763 2.81181 2.08117 2.08001 2.88356 2.09242 2.09128 2.88117 2.08879 2.09183 2.08936 2.08477 2.08464 2.08990 2.08454 2.08393 2.07562 2.07962 2.07554 1.71879 1.47013 1.72955 2.04263 1.81916 1.72774 2.03217 2.09913 1.68255 2.06702 2.04951 1.98995 1.96160 1.96630 1.85366 1.83893 1.97976 1.90316 1.91635 1.85489 1.89862 1.90000 1.95052 1.95690 1.90116 1.85610 1.88686 1.89490 1.95949 1.95246 1.91114 1.99124 2.15225 2.13969 1.91331 1.93643 1.93352 1.89171 1.89264 1.89517 1.91072 1.93567 1.93425 1.89208 1.89496 1.89520 2.09896 2.01182 2.17239 1.90947 1.83457 1.90822 1.94384 1.92176 1.94371 -3.09565 -0.82381 0.90424 -1.97119 0.20625 2.23896 -0.00686 3.13119 3.14024 0.00464 -3.13181 0.00320 -1.05872 3.13540 1.04712 -1.55012 0.72792 2.97037 -3.09509 0.94192 -1.25277 -3.02763 1.15286 -0.91661 -2.99203 1.18350 -0.88836 -0.00398 0.00772 -3.13036 -0.00161 -3.13692 1.25451 -1.89092 -0.85216 2.28560 -2.99355 0.14421 -3.13559 -1.04683 1.05953 -1.06677 1.02199 3.12835 1.07359 -3.12085 -1.01449 -3.12451 -1.03744 1.06893 -1.06426 1.02281 3.12918 1.09255 -3.10356 -0.99720 -0.00014 -0.00002 0.00007 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00009 -0.00008 0.00013 -0.00008 -0.00005 0.00009 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00000 0.00004 0.00000 -0.00001 -0.00004 -0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00008 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00040 -0.00009 -0.00009 0.00005 -0.00011 -0.00002 -0.00006 -0.00006 -0.00015 0.00008 0.00000 -0.00002 0.00005 0.00010 0.00015 0.00003 -0.00003 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00004 -0.00027 0.00011 -0.00001 0.00000 0.00024 -0.00004 0.00010 0.00006 -0.00008 0.00003 0.00041 0.00000 0.00003 -0.00009 -0.00019 -0.00016 0.00004 0.00013 -0.00013 -0.00003 0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00009 0.00001 -0.00010 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00053 0.00042 0.00040 0.00042 0.00057 0.00040 -0.00009 -0.00004 0.00011 0.00021 -0.00007 -0.00018 -0.00036 -0.00033 -0.00033 -0.00020 -0.00047 -0.00019 0.00010 0.00031 0.00020 -0.00040 -0.00046 -0.00039 -0.00077 -0.00081 -0.00077 0.00020 -0.00004 -0.00009 -0.00028 -0.00018 -0.00070 -0.00065 -0.00095 -0.00089 -0.00054 -0.00048 -0.00012 -0.00014 -0.00014 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00007 0.00006 0.00009 0.00011 0.00010 0.00007 0.00009 0.00008 -0.00048 -0.00015 0.00015 0.00021 0.00006 -0.00006 -0.00006 -0.00009 -0.00006 0.00017 -0.00017 0.00028 -0.00014 -0.00017 0.00017 0.00004 0.00008 -0.00002 0.00002 -0.00006 0.00004 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00012 -0.00028 0.00013 -0.00005 -0.00010 0.00036 -0.00001 -0.00025 -0.00001 0.00012 -0.00007 0.00021 -0.00004 0.00022 -0.00014 -0.00012 -0.00010 -0.00004 -0.00023 -0.00002 0.00004 0.00014 0.00009 0.00003 0.00022 -0.00007 -0.00003 -0.00003 -0.00009 -0.00008 0.00016 -0.00008 0.00002 0.00005 -0.00008 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00006 0.00003 -0.00007 0.00003 -0.00009 0.00002 0.00007 0.00006 0.00008 0.00005 -0.00009 0.00000 -0.00009 -0.00069 -0.00093 -0.00093 0.00003 -0.00004 -0.00007 -0.00028 -0.00018 0.00027 -0.00044 -0.00080 -0.00002 -0.00027 -0.00024 -0.00020 0.00165 0.00131 0.00169 0.00044 0.00062 0.00056 -0.00091 -0.00081 -0.00077 -0.00042 -0.00051 -0.00048 -0.00123 0.00090 0.00081 0.00102 0.00027 -0.00093 -0.00082 -0.00093 -0.00082 -0.00061 -0.00051 -0.00038 -0.00036 -0.00035 -0.00067 -0.00064 -0.00063 -0.00041 -0.00039 -0.00038 -0.00020 -0.00020 -0.00013 0.00006 0.00006 0.00014 -0.00011 -0.00011 -0.00004 -0.00088 -0.00023 0.00006 0.00026 -0.00005 -0.00008 -0.00012 -0.00015 -0.00021 0.00025 -0.00018 0.00025 -0.00009 -0.00007 0.00033 0.00007 0.00005 0.00004 0.00001 -0.00008 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 0.00002 0.00003 0.00002 0.00006 0.00000 -0.00008 -0.00001 0.00016 -0.00055 0.00024 -0.00006 -0.00010 0.00060 -0.00006 -0.00014 0.00005 0.00004 -0.00004 0.00062 -0.00004 0.00025 -0.00023 -0.00031 -0.00026 0.00000 -0.00011 -0.00015 0.00001 0.00019 0.00004 0.00003 0.00024 -0.00009 -0.00001 -0.00003 -0.00013 0.00001 0.00017 -0.00018 0.00003 0.00005 -0.00007 -0.00004 0.00000 0.00002 -0.00004 -0.00006 0.00006 0.00008 -0.00008 0.00005 -0.00009 -0.00001 0.00011 0.00007 0.00007 0.00009 -0.00011 0.00000 -0.00011 -0.00016 -0.00051 -0.00054 0.00045 0.00053 0.00034 -0.00037 -0.00022 0.00039 -0.00023 -0.00087 -0.00019 -0.00063 -0.00058 -0.00053 0.00145 0.00084 0.00149 0.00054 0.00093 0.00076 -0.00131 -0.00127 -0.00116 -0.00119 -0.00132 -0.00126 -0.00103 0.00086 0.00072 0.00074 0.00009 -0.00163 -0.00147 -0.00187 -0.00171 -0.00115 -0.00099 -0.00051 -0.00050 -0.00049 -0.00063 -0.00062 -0.00061 -0.00043 -0.00043 -0.00041 -0.00016 -0.00013 -0.00007 0.00015 0.00018 0.00024 -0.00005 -0.00002 0.00004 4.30086 3.64271 3.47734 3.45317 3.89328 3.38625 3.56909 3.30817 3.27676 2.81923 2.83741 2.65971 2.51885 2.52756 2.81214 2.08124 2.08006 2.88360 2.09243 2.09120 2.88119 2.08878 2.09186 2.08937 2.08480 2.08464 2.08990 2.08455 2.08396 2.07563 2.07968 2.07554 1.71870 1.47012 1.72971 2.04208 1.81939 1.72768 2.03208 2.09973 1.68249 2.06688 2.04956 1.99000 1.96156 1.96692 1.85362 1.83919 1.97953 1.90285 1.91609 1.85490 1.89852 1.89985 1.95053 1.95709 1.90120 1.85613 1.88710 1.89480 1.95948 1.95243 1.91101 1.99125 2.15242 2.13951 1.91334 1.93648 1.93346 1.89167 1.89264 1.89519 1.91068 1.93560 1.93431 1.89216 1.89488 1.89525 2.09886 2.01181 2.17250 1.90955 1.83464 1.90831 1.94374 1.92176 1.94360 -3.09581 -0.82432 0.90371 -1.97074 0.20678 2.23930 -0.00723 3.13097 3.14062 0.00441 -3.13268 0.00301 -1.05934 3.13482 1.04659 -1.54867 0.72876 2.97187 -3.09455 0.94284 -1.25201 -3.02893 1.15160 -0.91778 -2.99321 1.18218 -0.88961 -0.00502 0.00858 -3.12965 -0.00087 -3.13682 1.25288 -1.89239 -0.85403 2.28389 -2.99469 0.14322 -3.13609 -1.04733 1.05904 -1.06739 1.02137 3.12774 1.07315 -3.12128 -1.01490 -3.12467 -1.03757 1.06886 -1.06411 1.02299 3.12942 1.09251 -3.10358 -0.99715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000029 0.007951 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.460623e-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 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 5 10 13 16 5 16 17 6 7 11 12 9 13 16 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 2.2764 1.9278 1.8401 1.8272 2.0603 1.792 1.8887 1.7507 1.7341 1.4917 1.5016 1.4073 1.333 1.3376 1.4879 1.1013 1.1007 1.5259 1.1073 1.1067 1.5247 1.1053 1.1069 1.1056 1.1032 1.1031 1.1059 1.1031 1.1028 1.0984 1.1005 1.0983 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 13 16 1 1 1 3 3 6 5 5 9 8 1 1 1 13 13 18 6 6 6 14 14 20 7 7 7 15 15 22 2 2 8 11 11 11 24 24 25 12 12 12 27 27 28 2 2 4 4 4 4 30 30 31 1 2 4 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 10 16 17 3 6 7 6 7 7 11 12 13 16 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 8 10 10 24 25 26 25 26 26 27 28 29 28 29 29 4 9 9 30 31 32 31 32 32 98.4792 84.2322 99.0957 117.0341 104.23 98.9923 116.4348 120.2715 96.4028 118.4316 117.4283 114.016 112.3916 112.6609 106.207 105.3631 113.4319 109.0428 109.7989 106.2775 108.783 108.8617 111.7567 112.1221 108.9285 106.3468 108.1089 108.5696 112.2703 111.8677 109.5002 114.0897 123.3147 122.5952 109.6245 110.9494 110.7828 108.3872 108.4401 108.5852 109.4763 110.9056 110.8243 108.4081 108.5732 108.5868 120.2615 115.2687 124.4689 109.4048 105.1133 109.3332 111.3741 110.1088 111.3665 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 10 5 5 5 16 16 13 13 17 17 16 16 16 1 3 7 1 3 6 5 5 5 5 5 5 13 9 9 8 8 1 1 18 18 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 10 10 10 13 13 16 16 16 16 17 17 17 6 6 6 7 7 7 11 11 11 12 12 12 9 13 13 16 16 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 6 7 13 18 19 8 10 4 9 2 9 30 31 32 11 11 11 12 12 12 14 20 21 15 22 23 16 2 10 2 4 2 8 2 8 2 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -177.3677 -47.201 51.8092 -112.941 11.817 128.2832 -0.3931 179.4042 179.9222 0.2659 -179.4397 0.1833 -60.66 179.6451 59.9957 -88.8154 41.7066 170.1898 -177.3354 53.968 -71.7786 -173.4702 66.0542 -52.518 -171.4305 67.8096 -50.8992 -0.2283 0.4423 -179.3567 -0.0922 -179.7321 71.878 -108.3417 -48.8251 130.9553 -171.5176 8.2628 -179.6558 -59.9791 60.7064 -61.1212 58.5555 179.241 61.5119 -178.8114 -58.1258 -179.0211 -59.441 61.245 -60.9774 58.6027 179.2887 62.5987 -177.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.3315609999999 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692407 0.000000 3.446301 6.837817 0.000000 6.307334 3.050382 9.596119 0.000000 2.079646 5.317109 1.906594 8.187295 0.000000 2.903735 5.914835 3.032690 8.702428 1.652126 0.000000 2.791049 4.866121 3.066686 7.902738 1.650410 2.528299 0.000000 3.470931 2.578334 6.877825 3.908326 5.275952 5.301139 5.443940 0.000000 4.528878 2.574857 7.974596 2.726453 6.441418 6.605996 6.502755 1.346560 0.000000 1.846334 2.845222 4.842310 5.576744 3.036915 3.163222 2.984255 2.498330 3.663119 0.000000 4.082794 7.319916 3.240398 10.025140 2.681830 1.463979 3.762212 6.471853 7.798650 4.545056 0.000000 4.220727 6.129513 3.461435 9.177992 2.666718 3.266761 1.464296 6.841927 7.893220 4.359383 4.152940 0.000000 2.638909 1.782540 6.001330 4.158714 4.332351 4.574285 4.259213 1.328642 2.254704 1.464493 5.898852 5.643738 0.000000 4.949092 7.787273 4.744524 10.344910 3.906896 2.326885 4.734887 6.599923 7.945157 4.942733 1.517001 5.114019 6.218434 0.000000 4.999965 5.954378 4.860687 8.930973 3.904443 4.464575 2.331808 7.094665 7.995462 4.739349 5.498614 1.516950 5.822190 6.267466 0.000000 4.730760 1.760799 8.105207 1.723463 6.605905 7.016379 6.414299 2.251127 1.332189 3.898727 8.325219 7.746944 2.454884 8.622075 7.653493 0.000000 7.251967 4.473083 10.640657 1.798682 9.234109 9.565972 9.167662 4.349731 3.003471 6.534589 10.777333 10.514483 5.071347 10.944530 10.398745 2.769404 0.000000 2.476179 2.973158 4.911460 5.911921 3.067925 3.275478 2.415779 3.353145 4.366804 1.114347 4.731765 3.641291 2.158237 5.163015 3.769968 4.344486 7.068291 0.000000 2.456626 3.760209 5.095951 6.245651 3.267721 2.805248 3.431043 2.709565 4.012996 1.118714 4.046084 4.677154 2.144030 4.142488 5.181628 4.533412 6.987735 1.792805 0.000000 4.043703 7.534159 3.045751 10.105842 2.899322 2.114122 4.308996 6.546248 7.840311 4.854809 1.106665 4.850937 6.086246 2.188350 6.257228 8.425888 10.769094 5.232968 4.420073 0.000000 4.741726 7.953315 3.121250 10.779883 2.966408 2.102749 3.820022 7.370963 8.682875 5.256062 1.105811 3.817683 6.670496 2.190720 5.223246 9.103509 11.643704 5.252568 4.871048 1.818703 0.000000 4.665109 6.774574 3.717350 9.815137 2.920535 2.956048 2.102897 7.160945 8.306502 4.670760 3.596758 1.105593 6.059744 4.389370 2.188759 8.303581 11.052845 4.015318 4.727769 4.456001 3.136605 0.000000 4.576941 6.730079 3.041300 9.746707 2.900572 3.804745 2.109875 7.527257 8.549962 5.088905 4.480471 1.107719 6.327545 5.646463 2.187530 8.362791 11.113022 4.479734 5.482804 5.013768 3.996990 1.823455 0.000000 5.920241 8.860943 5.337534 11.374081 4.801447 3.316381 5.702080 7.581043 8.920650 6.018168 2.171344 5.948785 7.268154 1.096096 7.151558 9.650750 11.908490 6.257470 5.203612 2.571777 2.558645 5.147327 6.383085 0.000000 4.699415 7.359529 5.170666 9.718095 4.134797 2.583041 5.031410 5.874058 7.203016 4.565336 2.171748 5.669248 5.683859 1.099355 6.741310 8.000068 10.176406 4.978065 3.641719 2.525787 3.105513 5.074380 6.267810 1.776445 0.000000 5.269951 7.738434 5.214099 10.359316 4.164693 2.552191 4.608635 6.718604 8.049195 4.940587 2.172573 4.825430 6.250249 1.098505 5.801774 8.652785 11.034266 4.959408 4.122121 3.103472 2.548035 3.988959 5.503581 1.777789 1.761023 0.000000 6.050118 6.985712 5.502370 9.922180 4.791426 5.282167 3.320002 8.176563 9.067607 5.820847 6.149605 2.171978 6.907430 6.894357 1.096126 8.695095 11.424247 4.841971 6.210494 6.949425 5.707900 2.590755 2.539856 7.689630 7.480198 6.361350 0.000000 5.050783 5.609804 5.471066 8.531166 4.190882 4.444331 2.605099 6.648257 7.540790 4.388328 5.567587 2.174002 5.424221 6.095577 1.097854 7.239201 9.948509 3.332540 4.727336 6.412174 5.427959 2.516649 3.105249 7.026483 6.474138 5.503022 1.777061 0.000000 4.876393 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6.920841 10.397487 11.416925 11.089183 11.103174 11.639601 9.915643 10.915008 11.655384 10.217364 10.114556 1.769146 1.786339 0.000000 0.5710802 0.1165961 0.1091967 -18.79568 -18.79531 -14.04498 -14.03890 -9.99288 -9.98138 -9.96547 -9.96355 -9.95528 -9.93269 -9.89630 -9.89389 -7.74447 -7.72736 -7.70549 -7.67024 -6.47394 -5.76551 -5.76141 -5.75619 -5.75089 -5.74392 -5.73658 -5.72938 -5.72314 -5.71356 -5.69510 -5.68283 -5.68221 -4.69018 -4.68900 -4.68859 -1.00115 -0.98771 -0.95736 -0.81223 -0.79162 -0.76268 -0.74088 -0.71816 -0.69756 -0.69635 -0.64377 -0.63256 -0.58658 -0.57165 -0.55925 -0.52196 -0.51585 -0.48435 -0.46228 -0.45192 -0.43907 -0.43277 -0.42302 -0.41333 -0.40856 -0.40219 -0.39162 -0.38322 -0.37642 -0.36844 -0.36247 -0.35269 -0.35110 -0.33860 -0.33277 -0.31955 -0.31688 -0.30880 -0.29971 -0.29446 -0.27365 -0.27112 -0.26695 -0.26102 -0.23449 -0.23143 -0.21839 -0.21734 -0.21141 -0.08706 -0.04119 -0.02768 -0.01805 -0.00921 0.00024 0.00382 0.00719 0.01768 0.04670 0.07493 0.08464 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74110 1.22726 0.97847 1.00769 1.08515 0.87006 1.79146 1.81112 1.79346 0.21158 0.20870 0.21163 0.61634 0.86492 0.63863 0.42056 0.92407 0.45661 0.74107 1.22730 0.97833 1.00656 1.09562 0.85710 1.79175 1.79897 1.80560 0.21112 0.20947 0.20931 0.62366 0.72276 0.79592 0.26686 0.51364 0.80934 0.74109 1.22728 0.97802 1.00891 1.07314 0.94569 1.79860 1.80444 1.79375 0.21118 0.21017 0.21178 0.70000 0.77195 0.64341 0.66783 0.86193 0.52271 0.74102 1.22739 0.97721 1.00754 1.09076 0.79453 1.78888 1.79809 1.81058 0.21177 0.21028 0.20872 0.58747 0.70545 0.85880 0.20735 0.51945 0.88722 0.74228 1.22725 0.95417 1.02513 1.02100 0.51893 1.83290 1.82941 1.83231 0.16240 0.16569 0.16254 0.62404 0.55161 0.62803 0.53749 0.42012 0.30261 1.13235 0.85942 0.92899 0.95516 1.14746 1.12174 1.17206 0.35229 0.34360 0.43959 1.13236 0.85940 0.93074 0.95389 1.11013 1.12983 1.19978 0.38190 0.34252 0.42276 1.15992 0.83010 0.90574 0.76505 0.87242 1.12650 0.87605 -0.01644 0.24114 0.25555 1.15986 0.83018 0.89610 0.76249 0.95146 1.02896 0.91172 0.04682 0.13421 0.28504 1.17421 0.81417 0.70982 0.86627 0.87160 0.99758 0.82385 0.04572 0.30373 0.09012 1.17444 0.81427 0.75169 0.58951 0.79270 0.83911 0.94537 0.08904 0.08486 0.14204 1.17443 0.81425 0.75043 0.59101 0.77243 0.86627 0.94148 0.07621 0.07911 0.13520 1.17448 0.81386 0.77535 0.49106 0.93196 0.80275 0.83912 -0.14715 0.10405 0.29854 1.17421 0.81434 0.72778 0.67061 0.93482 0.90275 0.89079 0.22600 0.16897 0.15694 1.17421 0.81434 0.72812 0.67061 0.92249 0.89584 0.90963 0.20859 0.16211 0.18241 1.17444 0.81402 0.79043 0.59581 0.91016 0.86241 0.84427 0.10845 0.13851 0.29534 1.17418 0.81436 0.72701 0.81772 0.89567 0.86734 0.97765 0.18394 0.13205 0.26685 0.49443 0.19464 0.49383 0.18939 0.51221 0.25225 0.51441 0.26286 0.51552 0.26702 0.51130 0.25506 0.51096 0.27678 0.50985 0.25333 0.51049 0.25945 0.51101 0.27556 0.51135 0.26021 0.50889 0.25138 0.50365 0.20608 0.50483 0.23889 0.50362 0.20527 0.8443 -0.9606 3.2142 3.4593 -106.6755 -138.1020 -146.6951 1.8579 7.3330 -3.6657 23.8154 -7.6111 -16.2042 1.8579 7.3330 -3.6657 -62.0820 40.4252 88.8093 87.1254 44.8540 54.4174 15.4640 22.0193 23.7223 -8.0109 -8400.9432 -1716.2373 -1199.4234 -246.1309 646.2131 -57.8357 19.9476 695.9745 30.4758 -1981.6197 -2010.8117 -488.6851 -12.4510 232.4429 -31.7670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.3315609999999 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785977 0.000000 3.699997 6.125797 0.000000 6.581639 3.138460 9.059003 0.000000 2.276385 4.412446 2.060264 7.501291 0.000000 3.194700 5.089287 3.243612 8.215602 1.750689 0.000000 3.069694 3.278789 3.294507 6.301210 1.734100 2.597907 0.000000 3.791862 2.676763 7.245877 4.007502 5.422016 5.754171 5.025486 0.000000 4.889529 2.685936 8.145178 2.777279 6.379593 6.850673 5.691930 1.407328 0.000000 1.927762 2.933862 5.120886 5.685543 3.192541 3.326324 3.247950 2.475418 3.711635 0.000000 3.948844 6.460294 3.594778 9.570575 2.788727 1.491742 4.023811 6.755465 7.974199 4.290077 0.000000 4.533843 4.270724 3.762206 7.051090 2.767811 3.197307 1.501587 6.302070 6.841781 4.602724 4.529599 0.000000 2.853159 1.840098 6.049379 4.230061 4.172700 4.564571 3.696334 1.332968 2.298770 1.487948 5.690296 4.986409 0.000000 5.178369 7.193988 4.990520 10.229482 4.071268 2.414485 4.938569 7.395222 8.608543 5.043614 1.525914 5.190104 6.400590 0.000000 5.396792 3.936597 5.094553 6.232947 4.051292 4.537036 2.422402 6.352130 6.584931 5.183859 5.945110 1.524652 5.139523 6.495588 0.000000 4.966135 1.827201 7.779409 1.791966 6.079189 6.694029 5.092107 2.281180 1.337564 3.935863 7.973752 6.082839 2.459438 8.645613 5.604565 0.000000 7.565733 4.574244 10.471587 1.888744 8.853564 9.479482 7.846151 4.353897 2.947816 6.560496 10.727455 8.734955 5.081222 11.344812 8.025354 2.801534 0.000000 2.472705 3.156415 4.896104 6.086130 2.852276 2.563801 2.752785 3.280313 4.396331 1.101307 3.669315 3.906550 2.174890 4.245970 4.573490 4.426345 7.124473 0.000000 2.460106 3.844289 5.794505 6.296126 3.960424 3.825915 4.272615 2.571198 3.960681 1.100696 4.476231 5.593910 2.119965 5.099601 6.232764 4.506013 6.903202 1.801556 0.000000 3.558703 6.526391 3.879652 9.568531 3.057936 2.124852 4.472283 6.427114 7.727953 4.024713 1.107261 5.255371 5.496750 2.192484 6.621508 7.890141 10.576906 3.652672 3.997135 0.000000 4.437725 7.079379 3.064454 10.214519 2.950143 2.125412 4.310153 7.589924 8.767313 5.116507 1.106659 4.638166 6.470293 2.196577 6.140181 8.678336 11.459178 4.544856 5.394024 1.801585 0.000000 4.897568 4.824926 4.136531 7.658295 3.040025 2.825296 2.123281 6.602623 7.250095 4.741369 4.058015 1.105338 5.303376 4.434403 2.196288 6.599248 9.273388 3.852273 5.616703 4.918344 4.237010 0.000000 4.899829 5.089962 3.231829 7.819114 2.910453 3.589710 2.130438 7.125268 7.677327 5.343281 4.721970 1.106950 5.802638 5.516657 2.192516 6.903283 9.533347 4.730891 6.320345 5.474349 4.568251 1.806649 0.000000 5.922414 8.219255 5.574121 11.250388 4.925803 3.387980 5.957676 8.246981 9.512933 5.909579 2.164279 6.212855 7.319334 1.105640 7.557871 9.628917 12.306467 5.204508 5.832786 2.536336 2.543945 5.465246 6.445104 0.000000 5.116495 6.833363 5.647414 9.751376 4.372843 2.665372 5.040840 6.791950 8.010464 4.599196 2.179283 5.416583 5.907456 1.103212 6.569801 8.142519 10.754419 3.787958 4.526131 2.538930 3.112331 4.651552 5.936661 1.791376 0.000000 5.762576 7.366893 5.127111 10.389352 4.302481 2.668959 4.904362 7.900308 9.017521 5.578885 2.177131 4.830022 6.823040 1.103143 6.094288 8.910556 11.624903 4.654476 5.793675 3.108193 2.538900 3.934972 5.123815 1.791916 1.791579 0.000000 6.435631 4.965774 5.725276 7.035877 4.902281 5.230759 3.395791 7.392629 7.580676 6.214994 6.550782 2.161486 6.197730 6.960116 1.105927 6.559982 8.855103 5.524345 7.238260 7.338433 6.659486 2.538745 2.544161 7.993859 7.094035 6.400327 0.000000 5.380505 3.358672 5.749472 5.555340 4.362605 4.628503 2.666079 5.709569 5.877840 4.781946 6.085168 2.177526 4.579545 6.499832 1.103090 4.914212 7.291387 4.152536 5.788288 6.698499 6.466116 2.544061 3.108768 7.596694 6.388165 6.152749 1.791747 0.000000 5.394192 3.750218 5.141077 5.798254 4.277678 5.126680 2.679930 6.321329 6.415286 5.387923 6.540454 2.176260 5.163419 7.270746 1.102769 5.336261 7.640612 4.982223 6.480224 7.113497 6.681211 3.110009 2.528386 8.318437 7.366863 6.959779 1.793346 1.791194 0.000000 7.684395 4.745586 10.732947 2.480374 8.984977 9.414556 8.002995 4.165745 2.834659 6.447034 10.619408 8.888522 5.012711 11.109054 8.226565 2.973861 1.098368 6.959957 6.673652 10.459119 11.428557 9.306675 9.768171 12.051241 10.431283 11.404023 9.045838 7.391582 7.982990 0.000000 8.560535 5.433262 11.325546 2.421218 9.764141 10.434250 8.670893 5.445748 4.038486 7.603482 11.720016 9.465044 6.117436 12.335682 8.629391 3.750441 1.100488 8.129907 7.985275 11.606957 12.426047 10.038560 10.238101 13.316947 11.757918 12.569402 9.386464 7.911772 8.185375 1.816191 0.000000 7.268503 4.733188 10.310410 2.479360 8.770766 9.493018 7.939794 4.153436 2.826211 6.437174 10.670270 8.966431 5.000618 11.385794 8.397117 2.966549 1.098328 7.145007 6.705384 10.420202 11.382331 9.547325 9.706474 12.304212 10.822427 11.752690 9.301302 7.742330 7.960424 1.800624 1.816076 0.000000 0.5134412 0.1319041 0.1219164 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= 217 217 220 221 221 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 54353 LenC2= 9352 LenP2D= 26622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2505.62112726523 -2505.41864911363 0.202478151597 -2505.82745252979 -0.408803416159 -2505.74094811906 0.086504410735 -2506.03397719991 -0.293029080848 -2506.06340625956 -0.029429059658 -2506.06962573640 -0.006219476838 -2506.07058712136 -0.000961384956 -2506.07062689157 -0.000039770217 -2506.07063418268 -0.000007291106 -2506.07088218615 -0.000248003471 -2506.07088073083 0.000001455324 -2506.07088274455 -0.000002013722 -2506.07088282098 -0.000000076434 -2506.07088290064 -0.000000079662 -2506.07088290353 -0.000000002881 -2506.07088290380 -0.000000000271 -2506.07088290385 -0.000000000052 -2506.07088290381 0.000000000040 -2506.07088290 19 2.499794682870e+03 -9.768192787025e+03 2.844162886552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.32169051e-01 -3.77926726e-01 1.26457126e+00 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 16 15 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041003641 0.008852176 -0.033748083 0.009275002 -0.046819000 -0.002082393 0.044531315 -0.010382334 -0.068860309 -0.014477550 -0.040755739 -0.000800378 -0.020077968 0.001161978 0.013571530 0.011656368 0.022008523 0.024814752 -0.003075280 -0.028610975 0.019987982 0.030062454 0.020859632 0.001302260 -0.034516846 0.015530218 -0.000077969 0.012889750 0.007461062 0.030717817 0.002827937 0.010916713 0.009209465 -0.000903084 -0.009827830 0.007605048 -0.011187920 0.007197876 0.009060294 0.002398417 0.007079720 0.003840009 0.000931406 -0.007008015 0.004308395 0.013365579 0.017028722 0.000311269 -0.013200177 0.032651024 0.000186577 -0.002796197 0.004292721 -0.009068524 -0.006181497 -0.006707650 -0.006943050 0.002706156 -0.001147124 -0.000092105 0.000772903 0.001974351 -0.002942172 0.002983081 -0.000861151 -0.000556248 0.001159894 0.001562959 0.001117904 0.004960086 0.003754432 -0.001285841 -0.002691670 0.001263663 -0.002615579 0.002201384 -0.003525561 0.001895698 0.005093469 -0.003301792 0.001721174 0.000123297 0.003404411 0.003216913 -0.000331164 -0.000812660 -0.003788324 0.001425016 -0.001228258 0.001557168 -0.000390218 -0.004809996 -0.000043424 0.001469698 -0.001202097 -0.001519856 0.068860309 0.015750599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2506.12213508073 -2506.12219133522 -0.000056254491 -2506.12218925848 0.000002076740 -2506.12219236377 -0.000003105292 -2506.12201498361 0.000177380157 -2506.12201515389 -0.000000170279 -2506.12201488685 0.000000267046 -2506.12201552427 -0.000000637419 -2506.12201561065 -0.000000086387 -2506.12201561153 -0.000000000880 -2506.12201561174 -0.000000000207 -2506.12201561172 0.000000000018 -2506.12201561177 -0.000000000043 -2506.12201561 13 2.498086592484e+03 -9.744620675489e+03 2.833605368950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139541 -88.122437 -88.114822 -88.074236 -76.500972 -18.806531 -18.806503 -14.048821 -14.042615 -9.996861 -9.986033 -9.966993 -9.965937 -9.961996 -9.934584 -9.903961 -9.900329 -7.740263 -7.723376 -7.714621 -7.674738 -6.471637 -5.761642 -5.758160 -5.751785 -5.746939 -5.741076 -5.738264 -5.733697 -5.732669 -5.723442 -5.701173 -5.687472 -5.687089 -4.688156 -4.687741 -4.687101 -0.969110 -0.960505 -0.935755 -0.798479 -0.765893 -0.733883 -0.721962 -0.706637 -0.695138 -0.677729 -0.630174 -0.620265 -0.584621 -0.569652 -0.546581 -0.525132 -0.503971 -0.469509 -0.445105 -0.438765 -0.434961 -0.429959 -0.420128 -0.407172 -0.403284 -0.394087 -0.387683 -0.380780 -0.372348 -0.361587 -0.357982 -0.356160 -0.350409 -0.340104 -0.334024 -0.323597 -0.320106 -0.306783 -0.302397 -0.285023 -0.267535 -0.264562 -0.262067 -0.259478 -0.236359 -0.230304 -0.224691 -0.220023 -0.212936 -0.112965 -0.088668 -0.046239 -0.038343 -0.035036 -0.031451 -0.022234 -0.010413 -0.005893 0.024339 0.062074 0.069700 0.074618 0.087059 0.100097 0.103717 0.108726 0.112736 0.126121 0.139908 0.148756 0.153540 0.155467 0.156710 0.160274 0.164955 0.170192 0.179267 0.180413 0.183697 0.185858 0.196101 0.206264 0.238337 0.241987 0.252030 0.254981 0.259243 0.264701 0.265729 0.272440 0.283075 0.283948 0.293178 0.297826 0.304644 0.318588 0.323966 0.329710 0.339027 0.358488 0.365244 0.380686 0.390057 0.401880 0.418961 0.427825 0.440829 0.451956 0.468819 0.481352 0.489201 0.493784 0.503139 0.531204 0.535494 0.557403 0.570944 0.579332 0.581837 0.587748 0.591346 0.595418 0.605650 0.610503 0.626284 0.630355 0.648389 0.671606 0.684792 0.720660 0.737255 0.769861 0.774250 0.786343 0.789955 0.824603 0.854629 0.866053 0.872799 0.888017 0.910668 0.923919 0.926946 0.944046 0.952118 0.980698 0.992988 1.019951 1.057656 1.059274 1.066346 1.071568 1.075028 1.084204 1.090016 1.102966 1.111135 1.167717 1.184425 1.230398 1.235324 1.261246 1.292006 1.454592 1.506789 1.633939 4.602859 4.651551 4.693372 5.067135 5.091092 5.095173 5.105698 5.110375 5.124784 5.127479 5.137515 5.155343 5.181409 5.216432 5.238833 6.257777 7.272577 7.312785 7.398069 7.458257 22.380594 22.409231 22.464196 22.475886 22.532522 22.604318 22.609073 22.615557 31.425886 31.515275 41.415956 41.484982 166.625969 191.459685 191.540291 191.642991 191.722305 121.095906 121.096097 121.096193 121.096311 106.132512 29.118144 29.118363 22.046838 22.047273 15.954340 15.954479 15.960488 15.960486 15.956266 15.956271 15.956731 15.956605 18.393154 18.392865 18.394215 18.393015 15.607477 17.456251 17.460093 17.471294 17.452548 17.461557 17.454173 17.461348 17.473402 17.475237 17.448427 17.469708 17.470158 14.671052 14.675613 14.675154 2.512270 1.926585 2.658876 1.946958 2.004976 2.010436 2.068827 1.869166 1.567092 2.073725 2.039407 1.881393 1.773767 1.530386 1.972491 2.009076 1.688481 1.672404 1.242869 1.553574 1.273881 1.211341 1.470912 1.494328 1.217670 1.721745 1.244752 1.481259 1.536444 1.519368 1.418995 1.399480 1.316506 1.346658 1.300265 1.559522 1.891563 1.936017 2.106875 1.617952 1.908178 1.909428 2.048492 2.106471 1.953431 2.174384 1.818504 1.877729 1.918343 2.902694 2.093234 2.372751 2.294236 2.325163 2.357737 2.111727 2.320373 2.488092 2.354885 2.330477 2.062966 1.731558 1.126259 1.223999 1.143148 1.356769 1.286674 1.358925 1.736245 1.271439 1.267847 0.927091 1.069106 1.205513 1.195595 1.210420 1.182641 1.149774 1.252098 1.328825 2.027694 1.565438 1.316014 1.378740 1.449916 1.453471 1.447062 1.427167 1.381051 1.455294 1.327633 1.711361 1.289223 1.463016 1.711706 1.703426 2.051906 2.054044 1.923378 1.751486 2.159697 2.449149 2.596463 2.061140 2.331531 2.532460 2.725208 2.552371 2.607565 2.809572 2.755677 3.135353 2.398902 2.467452 2.262571 2.164620 2.689245 2.423817 2.654154 2.516633 2.397204 2.279500 2.387895 2.476867 2.407990 2.621214 2.702699 2.695368 2.530934 2.493928 2.561810 2.706345 2.634354 2.785962 2.599163 2.661359 2.932951 2.932081 2.908200 2.840526 2.833079 2.716229 3.085124 3.071728 2.895975 3.036734 3.054731 2.956667 2.537593 2.532917 2.609251 2.613656 2.655791 2.609193 2.652903 2.805410 2.788271 2.749388 2.986707 2.779975 2.768905 3.215825 3.775821 4.033012 4.795236 5.156688 11.903664 11.563096 11.508539 13.835199 13.872252 13.837500 13.858855 13.844477 13.836810 13.839230 13.868973 13.880891 13.809278 13.730184 13.847895 25.402781 29.513224 29.671744 29.738541 29.802661 57.404865 57.408706 57.404951 57.404526 57.392620 57.381984 57.382239 57.385486 80.091860 80.044250 105.852117 105.849128 431.466910 494.968541 495.106324 495.229842 495.319886 2.498086592484D+03 PT8297.100S 2017-11-21T14:30:12.000+01:00 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 32 S S S S P O O N N C C C C C C C C H H H H H H H H H H H H H H H 0.141177 0.335607 -0.171869 0.367464 0.462094 -0.452658 -0.463311 -0.016031 -0.006844 -0.697065 -0.223037 -0.200822 -0.084026 -0.667204 -0.668347 -0.533829 -0.856773 0.310925 0.316787 0.235539 0.222727 0.217450 0.233638 0.212262 0.236822 0.230062 0.213430 0.228435 0.239728 0.290276 0.256282 0.291114 0.00000 -18.80653 -18.80650 -14.04882 -14.04261 -9.99686 -9.98603 -9.96699 -9.96594 -9.96200 -9.93458 -9.90396 -9.90033 -7.74026 -7.72338 -7.71462 -7.67474 -6.47164 -5.76164 -5.75816 -5.75178 -5.74694 -5.74108 -5.73826 -5.73370 -5.73267 -5.72344 -5.70117 -5.68747 -5.68709 -4.68816 -4.68774 -4.68710 -0.96911 -0.96051 -0.93575 -0.79848 -0.76589 -0.73388 -0.72196 -0.70664 -0.69514 -0.67773 -0.63017 -0.62027 -0.58462 -0.56965 -0.54658 -0.52513 -0.50397 -0.46951 -0.44510 -0.43877 -0.43496 -0.42996 -0.42013 -0.40717 -0.40328 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0.99299 1.01995 1.05766 1.05927 1.06635 1.07157 1.07503 1.08420 1.09002 1.10297 1.11113 1.16772 1.18442 1.23040 1.23532 1.26125 1.29201 1.45459 1.50679 1.63394 4.60286 4.65155 4.69337 5.06713 5.09109 5.09517 5.10570 5.11037 5.12478 5.12748 5.13751 5.15534 5.18141 5.21643 5.23883 6.25778 7.27258 7.31279 7.39807 7.45826 22.38059 22.40923 22.46420 22.47589 22.53252 22.60432 22.60907 22.61556 31.42589 31.51528 41.41596 41.48498 166.62597 191.45969 191.54029 191.64299 191.72230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13954 -88.12244 -88.11482 -88.07424 -76.50097 -18.80653 -18.80650 -14.04882 -14.04261 -9.99686 -9.98603 -9.96699 -9.96594 -9.96200 -9.93458 -9.90396 -9.90033 -7.74026 -7.72338 -7.71462 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0.28364 1.17429 0.81432 0.72972 0.81965 0.80393 0.90880 0.97431 0.15955 0.16954 0.25822 0.49938 0.17798 0.50218 0.19078 0.51381 0.26471 0.51122 0.25171 0.51384 0.25373 0.51228 0.26061 0.50619 0.27873 0.50863 0.26097 0.50839 0.26036 0.50612 0.28041 0.50812 0.26010 0.50788 0.25542 0.50443 0.20612 0.50554 0.24855 0.50422 0.20414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S S P O O N N C C C C C C C C H H H H H H H H H H H H H H H 0.075187 0.320757 -0.215389 0.283810 0.566888 -0.478528 -0.476275 -0.057447 -0.020330 -0.771228 -0.216640 -0.205963 0.031675 -0.650372 -0.653221 -0.454057 -0.812321 0.322644 0.307044 0.221480 0.237073 0.232424 0.227109 0.215087 0.230400 0.231252 0.213466 0.231779 0.236704 0.289450 0.245904 0.291638 0.00000 4.79125385e-01 -1.98736895e-01 1.48309107e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2178 -0.5051 3.7696 3.9935 -119.3127 -134.2101 -148.4542 13.1243 5.7957 -3.6722 14.6796 -0.2177 -14.4619 13.1243 5.7957 -3.6722 -98.9764 18.1469 119.1816 54.8314 -5.0127 82.9431 -20.6952 10.5903 39.1081 -7.2167 -7394.8558 -1942.0267 -1506.4562 -62.4319 700.9220 -431.9064 137.2444 859.1884 155.2827 -1747.7866 -1743.9194 -583.0168 -8.3152 284.6528 -162.7761 0 -2506.1220156 5.671E-9 4.628E-5 10.9139271,-0.1618834,-10.7520437,9.7575924,4.3089727,-2.7301619 C01 [X(C8H15N2O2P1S4)] 0.4791254 -0.1987369 1.4830911 @ 0.000119033 -0.000054556 0.000050576 0.000029937 -0.000087847 0.000005405 0.000003289 0.000024361 0.000003444 -0.000011343 0.000039537 -0.000002586 -0.000082534 0.000025411 0.000008003 -0.000052994 -0.000085447 0.000000510 0.000009041 -0.000036594 0.000008346 0.000180216 0.000016815 -0.000068815 -0.000095442 -0.000109548 0.000062876 0.000066638 -0.000012701 -0.000116004 0.000103160 0.000055395 -0.000048013 -0.000060786 0.000105732 -0.000007206 -0.000119721 0.000064457 0.000065180 -0.000010300 0.000007425 0.000006531 -0.000010002 0.000002103 0.000011801 -0.000077206 0.000056169 -0.000026020 0.000071978 -0.000028255 -0.000010113 0.000007658 0.000012431 0.000012658 -0.000008408 0.000019764 0.000021903 -0.000016847 -0.000008204 -0.000003290 -0.000026838 0.000002770 0.000008335 0.000017765 -0.000018585 0.000006415 0.000013808 -0.000003450 0.000000626 0.000004761 0.000003444 0.000000956 -0.000004140 0.000016980 0.000003660 -0.000005507 -0.000003751 -0.000003891 0.000005591 -0.000000376 -0.000002103 0.000001127 0.000011999 0.000005710 -0.000001608 -0.000013193 0.000003132 -0.000012852 0.000003005 0.000002846 -0.000025359 -0.000003196 0.000000456 -0.000012112 -0.000002096 -0.000001329 315.3315609999999 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000217079 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H15N2O2PS4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.3315609999999 0 1 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32459.inp" -scrdir="/scratch/" chk=000217079-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 000217079 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 32 32 32 32 31 16 16 14 14 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000075 0.091197 0.030544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.120935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.8066381959 240 528 240 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.3315609999999 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785978 0.000000 3.699997 6.125798 0.000000 6.581639 3.138460 9.059003 0.000000 2.276386 4.412447 2.060263 7.501291 0.000000 3.194701 5.089288 3.243612 8.215602 1.750689 0.000000 3.069694 3.278789 3.294507 6.301210 1.734100 2.597908 0.000000 3.791862 2.676764 7.245878 4.007501 5.422017 5.754171 5.025486 0.000000 4.889529 2.685935 8.145178 2.777278 6.379594 6.850673 5.691930 1.407327 0.000000 1.927762 2.933862 5.120886 5.685543 3.192541 3.326324 3.247950 2.475419 3.711634 0.000000 3.948844 6.460294 3.594777 9.570575 2.788726 1.491742 4.023811 6.755465 7.974199 4.290077 0.000000 4.533844 4.270724 3.762206 7.051091 2.767810 3.197308 1.501587 6.302071 6.841781 4.602724 4.529598 0.000000 2.853159 1.840099 6.049380 4.230061 4.172701 4.564571 3.696335 1.332968 2.298770 1.487948 5.690297 4.986410 0.000000 5.178370 7.193989 4.990520 10.229482 4.071269 2.414486 4.938570 7.395223 8.608543 5.043614 1.525915 5.190104 6.400590 0.000000 5.396792 3.936597 5.094553 6.232948 4.051292 4.537037 2.422402 6.352131 6.584931 5.183859 5.945110 1.524652 5.139524 6.495588 0.000000 4.966135 1.827200 7.779409 1.791966 6.079190 6.694030 5.092106 2.281180 1.337564 3.935863 7.973752 6.082840 2.459438 8.645614 5.604566 0.000000 7.565733 4.574243 10.471587 1.888744 8.853565 9.479483 7.846151 4.353897 2.947816 6.560497 10.727455 8.734956 5.081222 11.344813 8.025354 2.801534 0.000000 2.472705 3.156416 4.896104 6.086130 2.852277 2.563801 2.752786 3.280313 4.396330 1.101306 3.669315 3.906550 2.174890 4.245971 4.573491 4.426345 7.124473 0.000000 2.460106 3.844290 5.794505 6.296126 3.960424 3.825915 4.272615 2.571199 3.960681 1.100696 4.476231 5.593911 2.119965 5.099601 6.232765 4.506013 6.903202 1.801555 0.000000 3.558704 6.526392 3.879651 9.568531 3.057936 2.124852 4.472284 6.427115 7.727953 4.024714 1.107261 5.255371 5.496751 2.192484 6.621509 7.890142 10.576907 3.652672 3.997135 0.000000 4.437725 7.079380 3.064454 10.214519 2.950143 2.125412 4.310153 7.589925 8.767313 5.116507 1.106658 4.638166 6.470293 2.196577 6.140182 8.678336 11.459178 4.544856 5.394024 1.801585 0.000000 4.897568 4.824926 4.136530 7.658295 3.040024 2.825296 2.123281 6.602623 7.250095 4.741368 4.058015 1.105338 5.303376 4.434403 2.196289 6.599248 9.273388 3.852273 5.616702 4.918343 4.237010 0.000000 4.899829 5.089962 3.231830 7.819115 2.910452 3.589710 2.130439 7.125269 7.677327 5.343281 4.721969 1.106950 5.802638 5.516657 2.192516 6.903283 9.533347 4.730891 6.320345 5.474349 4.568251 1.806649 0.000000 5.922414 8.219256 5.574121 11.250388 4.925803 3.387980 5.957677 8.246981 9.512933 5.909580 2.164279 6.212855 7.319335 1.105640 7.557871 9.628918 12.306467 5.204509 5.832786 2.536337 2.543945 5.465246 6.445104 0.000000 5.116495 6.833363 5.647414 9.751375 4.372843 2.665372 5.040840 6.791950 8.010463 4.599195 2.179283 5.416583 5.907456 1.103213 6.569801 8.142519 10.754419 3.787958 4.526131 2.538930 3.112331 4.651551 5.936660 1.791377 0.000000 5.762576 7.366893 5.127110 10.389352 4.302481 2.668958 4.904363 7.900308 9.017521 5.578885 2.177130 4.830022 6.823040 1.103143 6.094288 8.910556 11.624903 4.654476 5.793675 3.108193 2.538899 3.934972 5.123815 1.791916 1.791578 0.000000 6.435631 4.965773 5.725276 7.035877 4.902280 5.230759 3.395790 7.392629 7.580676 6.214993 6.550782 2.161486 6.197730 6.960117 1.105927 6.559981 8.855102 5.524345 7.238259 7.338433 6.659486 2.538745 2.544161 7.993859 7.094034 6.400328 0.000000 5.380506 3.358672 5.749473 5.555340 4.362606 4.628504 2.666079 5.709569 5.877839 4.781946 6.085169 2.177527 4.579546 6.499833 1.103091 4.914212 7.291387 4.152536 5.788288 6.698500 6.466116 2.544061 3.108769 7.596695 6.388165 6.152750 1.791747 0.000000 5.394193 3.750218 5.141078 5.798254 4.277678 5.126680 2.679930 6.321329 6.415286 5.387923 6.540453 2.176260 5.163420 7.270747 1.102769 5.336261 7.640612 4.982223 6.480224 7.113497 6.681212 3.110009 2.528386 8.318437 7.366862 6.959779 1.793345 1.791193 0.000000 7.684395 4.745586 10.732947 2.480374 8.984978 9.414556 8.002995 4.165745 2.834659 6.447034 10.619408 8.888522 5.012711 11.109055 8.226565 2.973861 1.098368 6.959957 6.673653 10.459119 11.428557 9.306675 9.768172 12.051242 10.431283 11.404023 9.045837 7.391582 7.982990 0.000000 8.560535 5.433262 11.325547 2.421218 9.764142 10.434250 8.670893 5.445748 4.038486 7.603482 11.720016 9.465045 6.117435 12.335682 8.629391 3.750440 1.100487 8.129907 7.985275 11.606957 12.426047 10.038560 10.238102 13.316947 11.757917 12.569402 9.386463 7.911771 8.185375 1.816191 0.000000 7.268503 4.733187 10.310410 2.479359 8.770766 9.493018 7.939793 4.153436 2.826210 6.437174 10.670269 8.966431 5.000617 11.385794 8.397117 2.966548 1.098328 7.145006 6.705384 10.420202 11.382331 9.547325 9.706474 12.304212 10.822427 11.752690 9.301301 7.742329 7.960424 1.800623 1.816076 0.000000 C8H15N2O2PS4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.3315609999999 AuxInfo=1/0/N:14,15,17,11,12,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(11,12)/CRV:7.3,8.3,9.2,10.2,13.4,14.1/rA:32SSS1SP4OON2N2CCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5134412 0.1319041 0.1219164 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= 11628 NPrTT= 54353 LenC2= 9352 LenP2D= 26622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2505.65766616335 -2505.27439162916 0.383274534188 -2505.84635980089 -0.571968171729 -2505.85422394542 -0.007864144533 -2506.09859790963 -0.244373964206 -2506.11461011707 -0.016012207446 -2506.12008996046 -0.005479843391 -2506.12150141685 -0.001411456382 -2506.12168610677 -0.000184689924 -2506.12169290965 -0.000006802881 -2506.12192027907 -0.000227369422 -2506.12191904784 0.000001231234 -2506.12192077807 -0.000001730227 -2506.12192130411 -0.000000526047 -2506.12192137843 -0.000000074318 -2506.12192138674 -0.000000008309 -2506.12192138770 -0.000000000962 -2506.12192138778 -0.000000000075 -2506.12192138775 0.000000000032 -2506.12192139 19 2.498087366103e+03 -9.744621922160e+03 2.833605996473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.34D-14 1.01D-09 XBig12= 6.75D+02 1.31D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.34D-14 1.01D-09 XBig12= 2.89D+02 2.75D+00. 96 vectors produced by pass 2 Test12= 1.34D-14 1.01D-09 XBig12= 2.31D+00 2.03D-01. 96 vectors produced by pass 3 Test12= 1.34D-14 1.01D-09 XBig12= 1.94D-03 5.24D-03. 73 vectors produced by pass 4 Test12= 1.34D-14 1.01D-09 XBig12= 7.10D-07 1.65D-04. 15 vectors produced by pass 5 Test12= 1.34D-14 1.01D-09 XBig12= 8.18D-11 8.25D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.01D-09 XBig12= 1.59D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.305 -7.373 195.032 14.199 -4.267 148.936 559.095 -66.864 435.162 57.556 -17.126 293.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500S 2017-11-21T14:42:55.000+01:00 -88.13952 -88.12244 -88.11480 -88.07421 -76.50096 -18.80654 -18.80649 -14.04882 -14.04261 -9.99685 -9.98601 -9.96700 -9.96594 -9.96199 -9.93458 -9.90397 -9.90033 -7.74025 -7.72338 -7.71460 -7.67471 -6.47163 -5.76163 -5.75815 -5.75177 -5.74694 -5.74108 -5.73825 -5.73368 -5.73268 -5.72342 -5.70115 -5.68744 -5.68706 -4.68815 -4.68773 -4.68709 -0.96911 -0.96050 -0.93576 -0.79848 -0.76589 -0.73388 -0.72196 -0.70664 -0.69514 -0.67773 -0.63017 -0.62026 -0.58462 -0.56966 -0.54658 -0.52513 -0.50397 -0.46951 -0.44511 -0.43876 -0.43496 -0.42996 -0.42013 -0.40718 -0.40328 -0.39408 -0.38768 -0.38078 -0.37235 -0.36158 -0.35798 -0.35616 -0.35041 -0.34011 -0.33403 -0.32360 -0.32011 -0.30678 -0.30239 -0.28502 -0.26752 -0.26456 -0.26207 -0.25948 -0.23635 -0.23030 -0.22468 -0.22001 -0.21294 -0.11297 -0.08866 -0.04621 -0.03834 -0.03502 -0.03143 -0.02223 -0.01041 -0.00589 0.02434 0.06208 0.06971 0.07462 0.08704 0.10010 0.10370 0.10872 0.11274 0.12615 0.13993 0.14876 0.15354 0.15547 0.15672 0.16027 0.16495 0.17019 0.17926 0.18041 0.18369 0.18586 0.19608 0.20627 0.23835 0.24202 0.25205 0.25499 0.25924 0.26470 0.26573 0.27248 0.28311 0.28398 0.29318 0.29793 0.30468 0.31866 0.32395 0.32974 0.33903 0.35860 0.36528 0.38071 0.39010 0.40194 0.41897 0.42782 0.44084 0.45200 0.46883 0.48134 0.48920 0.49378 0.50316 0.53117 0.53552 0.55747 0.57095 0.57933 0.58183 0.58778 0.59132 0.59542 0.60565 0.61053 0.62630 0.63030 0.64832 0.67157 0.68478 0.72068 0.73726 0.76985 0.77425 0.78635 0.78995 0.82459 0.85463 0.86606 0.87280 0.88804 0.91072 0.92396 0.92695 0.94404 0.95216 0.98069 0.99301 1.01995 1.05765 1.05927 1.06635 1.07157 1.07503 1.08419 1.09001 1.10298 1.11114 1.16773 1.18443 1.23040 1.23531 1.26123 1.29201 1.45461 1.50678 1.63391 4.60287 4.65159 4.69339 5.06716 5.09109 5.09520 5.10570 5.11037 5.12480 5.12746 5.13752 5.15534 5.18142 5.21644 5.23884 6.25777 7.27259 7.31280 7.39807 7.45826 22.38060 22.40924 22.46419 22.47588 22.53252 22.60431 22.60907 22.61556 31.42589 31.51528 41.41596 41.48498 166.62598 191.45971 191.54031 191.64300 191.72231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S S P O O N N C C C C C C C C H H H H H H H H H H H H H H H 0.075137 0.320515 -0.215624 0.283745 0.567230 -0.478637 -0.476286 -0.057444 -0.020406 -0.771328 -0.216491 -0.206047 0.032029 -0.650350 -0.653226 -0.453887 -0.812296 0.322625 0.307066 0.221447 0.236988 0.232460 0.227135 0.215091 0.230395 0.231232 0.213464 0.231787 0.236702 0.289444 0.245903 0.291627 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 S S S S P O O N N C C C C C C C C 0.075137 0.320515 -0.215624 0.283745 0.567230 -0.478637 -0.476286 -0.057444 -0.020406 -0.141636 0.241944 0.253548 0.032029 0.026368 0.028726 -0.453887 0.014679 0.00000 -1.51057094e-01 4.47704791e-01 1.49870519e+00 3.21304564e+02 -7.37322648e+00 1.95032265e+02 1.41989803e+01 -4.26655097e+00 1.48936410e+02 -12.6843 -4.9057 -1.2187 -0.0017 -0.0009 0.0007 11.5136 24.9958 27.4848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9997 24.8026 27.0907 28.0145 29.5605 44.7542 54.9358 68.5176 73.1903 85.7721 104.9134 120.5255 124.4768 131.1568 168.0938 185.9077 207.2453 217.0682 241.2261 258.1223 266.2759 285.2359 291.4479 317.8580 331.4066 347.4606 405.0164 426.8599 454.3894 505.3465 547.6370 553.4741 580.9042 590.4826 644.8665 651.4122 658.9083 692.7584 733.0750 809.0318 809.8694 855.1494 866.9561 872.9140 958.1868 981.9100 983.7341 1008.7472 1013.7020 1023.1378 1103.1285 1104.6655 1113.8392 1130.3973 1134.3168 1203.0254 1245.2894 1254.2157 1256.4950 1318.0724 1350.8644 1353.2658 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