Gaussian 09 GINC-KIMIK2155 CBGUSER 000160441 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.23619999999988 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2892.inp" -scrdir="/scratch/" chk=000160441.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160441 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 7 15 3 4 5 6 12 7 13 8 9 10 14 11 10 18 11 19 20 21 16 22 15 23 17 24 25 17 26 27 1.7261 1.6921 1.4622 1.4642 1.4299 1.4232 1.4189 1.4036 1.4485 1.3946 1.3916 1.3927 1.406 1.3996 1.3871 1.089 1.3844 1.0893 1.0888 1.0864 1.4 1.0814 1.3743 1.0788 1.3883 1.0889 1.0809 1.3824 1.0862 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 2 2 6 2 2 7 2 2 8 3 3 10 1 1 4 5 5 10 5 5 11 6 6 8 7 7 9 3 3 16 4 4 15 6 6 17 1 1 13 12 12 17 14 14 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 4 5 5 6 12 12 7 13 13 8 9 9 10 14 14 4 11 11 10 18 18 11 19 19 8 20 20 9 21 21 16 22 22 15 23 23 17 24 24 13 25 25 17 26 26 16 27 27 92.2293 126.4408 117.6538 115.8991 119.1449 125.9268 114.8991 119.1865 132.5262 108.2118 120.6257 122.1682 117.206 120.324 121.5078 118.1597 112.9883 124.4917 122.5199 121.1227 120.8943 117.9801 121.3053 120.8457 117.8472 120.8352 120.866 118.2735 118.5604 121.2874 120.1091 123.1897 121.5194 115.2256 114.6327 125.8474 119.5057 121.1506 120.6032 118.2409 111.6669 120.9472 127.3786 120.0134 119.8551 120.127 119.1092 120.3874 120.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 7 7 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 6 6 2 2 13 13 2 2 7 7 2 2 9 9 2 2 8 8 3 3 14 14 3 3 10 10 1 1 4 4 5 5 18 18 5 5 19 19 3 3 22 22 4 4 23 23 6 6 24 24 12 12 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 4 11 13 25 6 12 6 12 7 13 7 13 8 9 8 9 10 14 10 14 16 22 16 22 1 11 1 11 15 23 15 23 10 18 10 18 11 19 11 19 8 20 8 20 17 24 17 24 9 21 9 21 6 20 6 20 7 21 7 21 17 26 17 26 1 25 1 25 16 27 16 27 14 27 14 27 -4.1466 175.7562 1.3087 -177.7778 172.8251 -9.249 -6.2117 171.7143 174.4146 -9.1592 -6.5338 169.8924 4.9209 -175.1775 -174.2177 5.6839 3.2275 -177.8507 -174.921 4.0008 178.345 -4.7351 -3.652 173.2679 -177.2075 2.8876 5.5645 -174.3404 178.5948 -2.7963 -4.6895 173.9194 -0.5249 178.843 179.5687 -1.0633 -0.9157 178.5965 178.9892 -1.4987 1.2896 179.4269 -177.6678 0.4695 -1.8183 179.0295 177.1261 -2.0261 -177.8133 -0.201 2.0805 179.6928 -2.7238 179.0916 177.8903 -0.2942 -3.1302 179.2286 177.3435 -0.2978 1.0154 -179.7583 -176.0822 3.1441 1.7566 -179.2293 -176.9478 2.0663 -1.0641 -179.5495 178.1076 -0.3778 1.4628 179.9466 -177.7614 0.7225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7329 LenP2D= 24768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.63D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01124 0.01475 0.01665 0.01730 0.01802 0.01861 0.01946 0.01984 0.01988 0.02002 0.02017 0.02063 0.02125 0.02176 0.02186 0.02192 0.02197 0.02211 0.02231 0.02246 0.02252 0.02267 0.02340 0.02657 0.13259 0.14116 0.15957 0.15974 0.15988 0.15992 0.15996 0.15999 0.16017 0.16109 0.21843 0.22211 0.22426 0.22628 0.23015 0.23569 0.24243 0.24464 0.24682 0.24860 0.25637 0.28248 0.33287 0.34823 0.34913 0.34942 0.34955 0.35189 0.35252 0.35337 0.35602 0.35815 0.35912 0.36133 0.36830 0.37484 0.38682 0.40180 0.40675 0.42937 0.44330 0.44705 0.45240 0.45699 0.45932 0.46462 0.46580 0.47425 0.47761 0.48677 0.54939 RFO step: Lambda=-1.30102493D-06. 1 2 0.00111704 0.00000081 0.00000360 0.00000356 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.42117 3.39664 2.77384 2.74376 2.72964 2.73768 2.70839 2.70174 2.75632 2.73008 2.71074 2.72617 2.70190 2.67542 2.60659 2.07147 2.63428 2.07072 2.07114 2.06735 2.64845 2.06027 2.60299 2.05765 2.64227 2.07236 2.05712 2.68942 2.07040 2.06955 1.55933 2.18360 2.05922 2.04035 2.08018 2.16321 2.03854 2.07232 2.27832 1.93117 2.09970 2.11621 2.06715 2.09590 2.09707 2.08929 1.96361 2.16108 2.15713 2.11634 2.06010 2.10652 2.12112 2.06637 2.09570 2.10130 2.07015 2.11092 2.05024 2.11454 2.11769 2.12833 2.09200 2.06052 1.99897 2.17617 2.10527 2.11583 2.06669 2.10043 1.97039 2.07368 2.23887 2.10421 2.08710 2.09177 2.07816 2.10534 2.09914 -0.04216 3.04499 0.02220 -3.09757 2.96136 -0.23573 -0.17568 2.91042 3.01047 -0.19328 -0.13564 2.94380 0.13776 -3.02107 -2.99966 0.12470 0.08914 -3.09888 -3.00088 0.09429 3.12215 -0.09415 -0.07372 2.99317 -3.14105 0.05484 0.05101 -3.03629 -3.11824 -0.05652 -0.03488 3.02683 -0.00846 3.11044 -3.13329 -0.01439 -0.02695 3.11401 3.09772 -0.04451 0.04237 3.14121 -3.05300 0.04584 -0.04417 3.12080 3.05117 -0.06705 -3.03603 0.06547 0.04518 -3.13650 -0.08389 3.10146 3.08100 -0.01684 -0.05920 3.12257 3.08304 -0.01838 0.00101 3.12654 -3.06717 0.05836 0.00276 3.11999 -3.06250 0.05473 -0.03102 -3.13711 3.08675 -0.01933 0.05305 -3.12392 -3.07244 0.03378 -0.00017 -0.00006 0.00017 0.00017 0.00018 0.00024 0.00010 0.00029 0.00013 0.00002 0.00010 0.00003 0.00006 0.00008 0.00003 0.00003 -0.00005 0.00003 0.00003 0.00005 0.00003 -0.00002 0.00010 -0.00006 0.00007 0.00001 0.00002 0.00011 0.00003 0.00005 0.00007 0.00008 -0.00001 -0.00007 -0.00003 0.00002 0.00001 0.00009 -0.00006 -0.00004 -0.00003 -0.00004 0.00007 -0.00004 -0.00004 0.00008 -0.00001 0.00016 -0.00015 0.00005 0.00007 -0.00012 0.00009 0.00003 -0.00012 0.00005 0.00007 -0.00012 0.00008 0.00001 -0.00009 0.00000 -0.00003 0.00004 -0.00007 -0.00010 0.00018 -0.00001 0.00006 -0.00005 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 -0.00040 -0.00031 0.00057 0.00071 0.00037 0.00038 0.00019 0.00037 0.00033 0.00001 0.00013 0.00007 0.00022 0.00028 0.00013 0.00009 0.00005 0.00012 0.00004 0.00007 0.00023 0.00006 0.00040 -0.00011 0.00013 0.00002 0.00016 0.00016 0.00009 0.00014 0.00042 -0.00001 0.00008 -0.00008 -0.00007 -0.00008 0.00016 0.00031 -0.00040 0.00011 -0.00029 -0.00027 0.00055 -0.00031 -0.00009 0.00039 -0.00021 0.00077 -0.00062 0.00012 0.00054 -0.00067 0.00021 0.00036 -0.00057 0.00028 0.00042 -0.00068 0.00038 0.00005 -0.00043 -0.00014 -0.00032 0.00042 -0.00013 -0.00088 0.00098 -0.00010 0.00048 -0.00038 -0.00013 0.00012 0.00001 -0.00003 0.00005 -0.00003 0.00020 -0.00026 0.00007 0.00130 0.00003 -0.00039 -0.00046 -0.00058 -0.00010 -0.00106 -0.00057 -0.00078 0.00034 -0.00031 0.00081 0.00075 0.00053 0.00032 0.00011 0.00049 0.00025 0.00006 -0.00018 -0.00006 -0.00059 0.00040 -0.00013 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-0.00026 0.00065 0.00001 0.00004 -0.00006 0.00035 -0.00007 -0.00029 -0.00009 0.00002 0.00006 0.00011 -0.00014 0.00002 -0.00025 0.00029 -0.00038 -0.00017 0.00082 -0.00041 -0.00022 -0.00145 -0.00075 -0.00130 0.00027 -0.00027 0.00073 0.00094 -0.00022 -0.00001 -0.00031 -0.00021 0.00083 0.00093 -0.00004 0.00066 -0.00124 -0.00054 0.00033 -0.00023 0.00078 0.00022 -0.00059 0.00052 -0.00109 0.00003 -0.00071 0.00026 -0.00091 0.00006 -0.00035 -0.00036 -0.00014 -0.00016 0.00035 -0.00020 0.00026 -0.00029 -0.00038 0.00002 -0.00029 0.00011 -0.00071 -0.00019 -0.00010 0.00043 0.00016 0.00070 -0.00084 -0.00030 0.00039 -0.00015 0.00040 -0.00013 0.00098 0.00053 0.00030 -0.00016 0.00092 0.00069 -0.00010 -0.00033 0.00008 0.00023 -0.00033 -0.00019 -0.00037 -0.00051 0.00009 -0.00005 -0.00099 -0.00050 0.00042 0.00044 0.00045 0.00066 0.00020 0.00079 0.00032 -0.00011 0.00014 -0.00003 0.00008 0.00024 0.00015 0.00011 -0.00016 0.00011 0.00010 0.00016 0.00005 0.00001 0.00023 -0.00017 0.00020 0.00001 0.00007 0.00020 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-0.00004 -0.00019 -0.00009 -0.00016 -0.00026 -0.00033 0.00002 0.00008 0.00059 0.00065 3.42018 3.39614 2.77426 2.74420 2.73008 2.73833 2.70859 2.70253 2.75664 2.72997 2.71088 2.72615 2.70198 2.67566 2.60674 2.07158 2.63412 2.07084 2.07124 2.06751 2.64850 2.06028 2.60322 2.05748 2.64247 2.07237 2.05719 2.68962 2.07049 2.06971 1.55969 2.18369 2.05932 2.04017 2.08006 2.16309 2.03876 2.07293 2.27765 1.93125 2.09937 2.11587 2.06782 2.09559 2.09681 2.08985 1.96348 2.16214 2.15617 2.11652 2.06092 2.10554 2.12151 2.06685 2.09482 2.10156 2.07087 2.10994 2.05071 2.11477 2.11701 2.12821 2.09168 2.06098 1.99852 2.17503 2.10690 2.11574 2.06721 2.10000 1.97061 2.07373 2.23860 2.10409 2.08717 2.09181 2.07846 2.10495 2.09922 -0.04112 3.04531 0.02143 -3.09819 2.96159 -0.23625 -0.17696 2.90840 3.00894 -0.19423 -0.13567 2.94434 0.13923 -3.01961 -2.99957 0.12478 0.08933 -3.09884 -2.99998 0.09504 3.12205 -0.09408 -0.07456 2.99249 3.14152 0.05487 0.04995 -3.03669 -3.11831 -0.05608 -0.03440 3.02784 -0.00904 3.11044 -3.13386 -0.01438 -0.02718 3.11377 3.09747 -0.04476 0.04309 -3.14143 -3.05212 0.04655 -0.04447 3.12068 3.05071 -0.06733 -3.03537 0.06683 0.04506 -3.13592 -0.08443 3.10106 3.07983 -0.01786 -0.05899 3.12204 3.08325 -0.01890 0.00148 3.12644 -3.06683 0.05813 0.00309 3.12017 -3.06254 0.05453 -0.03111 -3.13727 3.08649 -0.01966 0.05307 -3.12384 -3.07185 0.03443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000063 0.005001 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600011e-06 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 7 15 3 4 5 6 12 7 13 8 9 10 14 11 10 18 11 19 20 21 16 22 15 23 17 24 25 17 26 27 1.8104 1.7974 1.4679 1.4519 1.4445 1.4487 1.4332 1.4297 1.4586 1.4447 1.4345 1.4426 1.4298 1.4158 1.3793 1.0962 1.394 1.0958 1.096 1.094 1.4015 1.0902 1.3774 1.0889 1.3982 1.0966 1.0886 1.4232 1.0956 1.0952 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 4 2 2 6 2 2 7 2 2 8 3 3 10 1 1 4 5 5 10 5 5 11 6 6 8 7 7 9 3 3 16 4 4 15 6 6 17 1 1 13 12 12 17 14 14 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 4 5 5 6 12 12 7 13 13 8 9 9 10 14 14 4 11 11 10 18 18 11 19 19 8 20 20 9 21 21 16 22 22 15 23 23 17 24 24 13 25 25 17 26 26 16 27 27 89.3433 125.1112 117.9846 116.9037 119.1858 123.9429 116.7997 118.7352 130.5382 110.6479 120.3038 121.2499 118.4392 120.0862 120.1531 119.7076 112.5068 123.8207 123.5943 121.2574 118.0351 120.6945 121.5311 118.3942 120.0747 120.3959 118.6111 120.9468 117.4701 121.1543 121.3347 121.9443 119.863 118.0593 114.5326 124.6853 120.6232 121.2281 118.4124 120.3459 112.8953 118.8129 128.2778 120.5621 119.582 119.8495 119.0695 120.6272 120.2718 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 7 7 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 6 6 2 2 13 13 2 2 7 7 2 2 9 9 2 2 8 8 3 3 14 14 3 3 10 10 1 1 4 4 5 5 18 18 5 5 19 19 3 3 22 22 4 4 23 23 6 6 24 24 12 12 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 4 11 13 25 6 12 6 12 7 13 7 13 8 9 8 9 10 14 10 14 16 22 16 22 1 11 1 11 15 23 15 23 10 18 10 18 11 19 11 19 8 20 8 20 17 24 17 24 9 21 9 21 6 20 6 20 7 21 7 21 17 26 17 26 1 25 1 25 16 27 16 27 14 27 14 -2.4158 174.4652 1.2719 -177.4776 169.6732 -13.5063 -10.0657 166.7548 172.487 -11.074 -7.7715 168.6675 7.8928 -173.0948 -171.8677 7.1447 5.1076 -177.5525 -171.9375 5.4024 178.886 -5.3944 -4.2238 171.4958 180.0312 3.142 2.9227 -173.9666 -178.6617 -3.2386 -1.9983 173.4248 -0.4844 178.2152 -179.5242 -0.8246 -1.5442 178.4196 177.4861 -2.5501 2.4275 -180.0217 -174.9243 2.6266 -2.5306 178.8084 174.8194 -3.8416 -173.9517 3.7511 2.5888 -179.7084 -4.8065 177.7005 176.5283 -0.9647 -3.3916 178.91 176.6452 -1.0532 0.0576 179.1374 -175.736 3.3438 0.1584 178.7625 -175.4686 3.1356 -1.7773 -179.7429 176.858 -1.1076 3.0395 -178.9875 -176.0378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.23619999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001341 0.000000 5.222707 1.462221 0.000000 2.615741 1.464191 2.612543 0.000000 4.499494 1.429921 2.474594 2.453062 0.000000 6.470844 2.488133 1.423249 3.871594 2.822412 0.000000 1.726101 2.473569 3.854660 1.403647 2.777614 4.955245 0.000000 5.892752 2.453871 2.822674 3.748114 1.394631 2.417480 4.169965 0.000000 4.024205 2.469832 3.771635 2.816512 1.391599 4.211513 2.393277 2.378265 0.000000 6.734581 2.840390 2.442709 4.296528 2.422593 1.392708 5.066530 1.387133 3.664924 0.000000 2.770241 2.872405 4.328731 2.457881 2.419705 5.114969 1.399558 3.664092 1.384358 4.839056 0.000000 5.584966 2.566375 1.418943 3.170190 3.815383 2.395735 4.554559 4.232457 5.018298 3.688256 5.335100 0.000000 2.543480 2.666308 3.318442 1.448515 3.861288 4.716037 2.310692 5.084598 4.232541 5.426432 3.650098 3.263402 0.000000 7.687081 3.790183 2.468633 5.072421 4.227255 1.406019 6.259861 3.682841 5.614634 2.400993 6.507399 2.758238 5.688917 0.000000 1.692118 3.806124 4.650755 2.376231 4.781768 6.034572 2.463720 6.112125 4.792497 6.633795 3.841773 4.609227 1.374336 7.052990 0.000000 6.961243 3.848324 2.479579 4.565867 4.947886 2.788199 5.950693 5.064140 6.242693 4.178473 6.682337 1.400005 4.567029 2.388649 5.886989 0.000000 7.903597 4.329160 2.868335 5.360270 5.116662 2.433851 6.684650 4.848291 6.495425 3.683680 7.186818 2.409827 5.635209 1.388274 6.996710 1.382417 0.000000 6.502705 3.446911 3.910998 4.616216 2.165805 3.387602 4.788386 1.089047 2.607788 2.127828 3.991019 5.318062 6.008319 4.527754 6.932399 6.107233 5.782961 0.000000 4.890930 3.457542 4.635517 3.905295 2.162742 4.822712 3.371829 2.605791 1.089265 3.991718 2.124077 5.955032 5.315380 6.188404 5.815203 7.104883 7.207342 2.358851 0.000000 7.794721 3.928559 3.436132 5.382361 3.393809 2.163539 6.109288 2.130801 4.508956 1.088765 5.771183 4.557248 6.505762 2.632570 7.719857 4.800233 4.018292 2.413809 4.634769 0.000000 2.982457 3.958589 5.413647 3.442326 3.400994 6.162653 2.172136 4.524018 2.146047 5.784381 1.086367 6.406771 4.477688 7.561995 4.388815 7.761633 8.268747 4.656039 2.438261 6.654374 0.000000 5.024909 2.855621 2.187972 2.934674 4.248450 3.399213 4.294611 4.935858 5.263924 4.604659 5.300797 1.081405 2.600828 3.834926 3.851140 2.102358 3.352784 6.017480 6.283919 5.540280 6.322108 0.000000 3.564548 3.077141 3.249422 2.256590 4.433243 4.634280 3.347583 5.494101 5.045863 5.573243 4.634643 2.769916 1.078781 5.377968 2.124374 3.902000 5.087510 6.498821 6.131014 6.612669 5.514831 1.955009 0.000000 8.628186 4.659806 3.455028 6.017560 4.846578 2.172846 7.127271 4.019026 6.195105 2.633965 7.224125 3.846873 6.723934 1.088851 8.080403 3.366106 2.131535 4.665025 6.617560 2.394393 8.242958 4.922519 6.446774 0.000000 2.431624 4.807634 5.510158 3.416519 5.845447 6.915965 3.519884 7.158369 5.867839 7.611706 4.875373 5.255838 2.204734 7.833571 1.080914 6.423327 7.627291 7.998811 6.881213 8.694390 5.333665 4.373206 2.563297 8.886800 0.000000 7.418058 4.721386 3.452445 5.217071 5.919026 3.874025 6.609434 6.125185 7.163770 5.263848 7.476205 2.157273 4.940782 3.377340 6.165971 1.086190 2.144345 7.177313 8.071907 5.867524 8.539266 2.402447 4.113135 4.264414 6.537617 0.000000 8.949474 5.414267 3.953691 6.428129 6.168338 3.417295 7.763295 5.801166 7.553198 4.551268 8.269984 3.398049 6.626660 2.151692 7.975484 2.147457 1.085383 6.675958 8.230489 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74100 1.22741 0.97693 1.00732 1.09019 0.80928 1.80053 1.79209 1.80652 0.20950 0.21096 0.20918 0.74136 0.63005 0.80957 0.48302 0.27056 0.82060 1.17431 0.81372 0.74534 0.50727 0.90192 0.91206 0.79053 -0.12099 -0.07195 0.21816 1.17430 0.81374 0.75100 0.45010 0.91199 0.92585 0.78664 -0.16027 -0.07760 0.20235 1.17430 0.81381 0.74709 0.43846 0.90811 0.90768 0.80730 -0.38295 -0.07774 0.19372 1.17425 0.81377 0.75921 0.37031 0.94723 0.92909 0.78449 -0.07221 -0.41869 0.20478 1.17427 0.81375 0.75888 0.38653 0.93486 0.94014 0.77900 -0.25739 -0.16773 0.19978 1.17425 0.81376 0.73821 0.72150 0.87736 0.94235 0.83991 0.00750 0.14115 0.29511 1.17432 0.81392 0.74949 0.56851 0.93605 0.94315 0.76241 0.13838 0.18036 0.24901 1.17431 0.81396 0.75144 0.55068 0.92863 0.94499 0.77257 0.09932 0.19638 0.24863 1.17432 0.81392 0.74967 0.56748 0.94733 0.93293 0.76200 0.22494 0.09811 0.24542 1.17431 0.81404 0.74860 0.53506 0.95415 0.91593 0.77283 0.15411 0.01048 0.22142 1.17434 0.81395 0.75199 0.53841 0.94052 0.92484 0.76524 0.11433 0.10030 0.24409 1.17432 0.81402 0.75050 0.49908 0.92019 0.91594 0.80352 0.04445 0.10963 0.23426 1.17434 0.81395 0.75213 0.55455 0.92953 0.94045 0.76361 0.11815 0.15728 0.24665 1.17429 0.81410 0.75581 0.65242 0.91267 0.92528 0.82868 0.07477 0.15738 0.30019 1.17436 0.81407 0.75401 0.51497 0.92513 0.94353 0.76329 -0.00789 0.15202 0.24204 1.17435 0.81408 0.75422 0.52154 0.94628 0.93162 0.75975 0.12827 -0.01526 0.23498 0.52018 0.23681 0.51913 0.23192 0.52020 0.23893 0.51931 0.23154 0.52506 0.25291 0.51998 0.23824 0.52009 0.23505 0.51035 0.21217 0.52050 0.24565 0.52112 0.24214 0.4670 -0.1148 -0.0589 0.4845 -94.6925 -88.2919 -112.2668 0.3835 -0.2454 0.0888 3.7246 10.1251 -13.8497 0.3835 -0.2454 0.0888 116.6044 18.8073 -0.9961 17.4973 5.9495 -1.8836 25.2979 8.0316 -1.3731 -5.8417 -4023.4353 -1466.0527 -140.8457 -89.5000 -6.0676 -55.6534 4.2539 5.6947 1.2852 -843.3215 -797.7967 -336.4181 3.0140 10.5490 -25.2476 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 0 224.23619999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078408 0.000000 5.287334 1.467851 0.000000 2.702440 1.451936 2.591201 0.000000 4.601160 1.444462 2.496166 2.468316 0.000000 6.566804 2.515416 1.448717 3.875925 2.860812 0.000000 1.810403 2.479539 3.860009 1.429697 2.798407 4.989775 0.000000 6.041218 2.505905 2.867961 3.800134 1.444696 2.448966 4.240227 0.000000 4.110346 2.508779 3.823560 2.850763 1.434464 4.293796 2.401753 2.473593 0.000000 6.861921 2.890087 2.505067 4.331732 2.461249 1.442629 5.121395 1.379348 3.747215 0.000000 2.852226 2.913376 4.374399 2.507660 2.468280 5.192864 1.415769 3.764629 1.394003 4.925856 0.000000 5.587807 2.560864 1.433217 3.115776 3.830363 2.454630 4.518318 4.288659 5.045641 3.781352 5.341642 0.000000 2.656038 2.643573 3.253144 1.458581 3.874565 4.668508 2.375324 5.118159 4.281751 5.427829 3.727425 3.146979 0.000000 7.775482 3.827070 2.494793 5.075747 4.289696 1.429784 6.299739 3.744138 5.721659 2.483918 6.601064 2.815937 5.618562 0.000000 1.797424 3.794517 4.597408 2.386048 4.814453 6.002895 2.536474 6.172358 4.856633 6.654605 3.932828 4.488301 1.377445 6.992705 0.000000 6.957093 3.841758 2.478679 4.510874 4.966250 2.831312 5.916794 5.115865 6.280322 4.269740 6.696016 1.401501 4.436373 2.431906 5.744344 0.000000 7.952577 4.350491 2.883469 5.340954 5.163664 2.464192 6.696371 4.907457 6.577474 3.770729 7.250667 2.453165 5.535954 1.398228 6.895033 1.423177 0.000000 6.621150 3.483235 3.963380 4.648808 2.185728 3.449792 4.827318 1.096174 2.659369 2.155884 4.051090 5.381870 6.031931 4.634354 6.981082 6.182048 5.880505 0.000000 5.005882 3.485747 4.672786 3.945793 2.180220 4.882779 3.405226 2.661700 1.095778 4.039000 2.162161 5.975148 5.374425 6.279891 5.904595 7.134454 7.277198 2.376690 0.000000 7.938007 3.985379 3.487894 5.424977 3.461020 2.190133 6.184380 2.158390 4.630795 1.096002 5.891438 4.640373 6.501386 2.691069 7.739967 4.879587 4.084930 2.502563 4.732571 0.000000 3.043847 4.007003 5.466810 3.494717 3.466054 6.255561 2.191756 4.646652 2.173985 5.890400 1.093994 6.411646 4.562637 7.671376 4.492203 7.775076 8.341091 4.743544 2.512142 6.802020 0.000000 4.963002 2.810720 2.190626 2.836775 4.211618 3.449271 4.193487 4.955327 5.218408 4.673198 5.230190 1.090250 2.470771 3.902539 3.699811 2.142507 3.426061 6.030614 6.234367 5.606781 6.240516 0.000000 3.692859 3.029585 3.138460 2.262886 4.412721 4.521244 3.411760 5.473565 5.076029 5.514188 4.704990 2.622965 1.088861 5.229963 2.147320 3.725922 4.920417 6.474847 6.161601 6.533380 5.597820 1.875904 0.000000 8.718694 4.690244 3.477672 6.018726 4.899064 2.176931 7.165609 4.057100 6.298092 2.683082 7.316190 3.912229 6.653904 1.096643 8.022079 3.432678 2.169570 4.760784 6.703979 2.423060 8.355403 4.998094 6.296610 0.000000 2.510330 4.805259 5.461978 3.438036 5.883800 6.881310 3.596242 7.219891 5.937338 7.631256 4.970208 5.141154 2.222639 7.761177 1.088582 6.274513 7.512257 8.049380 6.976735 8.706983 5.440732 4.250054 2.608213 8.814529 0.000000 7.397703 4.722094 3.463786 5.167105 5.940456 3.926044 6.571147 6.183031 7.196589 5.362706 7.481523 2.163473 4.816977 3.424128 6.013633 1.095608 2.185849 7.254902 8.097414 5.954175 8.538118 2.455859 3.965402 4.339234 6.376204 0.000000 8.996537 5.445448 3.978504 6.413662 6.229963 3.458804 7.781193 5.875479 7.650945 4.652494 8.345083 3.443563 6.523037 2.171322 7.863331 2.190024 1.095160 6.796078 8.318593 4.778434 9.435123 4.323544 5.825047 2.510272 8.412292 2.520769 0.000000 0.8530746 0.3194098 0.2341054 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7320 LenP2D= 24647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.91D-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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1012.53890651047 -1012.61925568534 -0.080349174872 -1012.80768199792 -0.188426312578 -1012.81960876262 -0.011926764708 -1012.84203907401 -0.022430311388 -1012.84364982339 -0.001610749374 -1012.84382309333 -0.000173269948 -1012.84383950650 -0.000016413161 -1012.84384283984 -0.000003333345 -1012.84391676515 -0.000073925314 -1012.84391686757 -0.000000102417 -1012.84391692496 -0.000000057390 -1012.84391712338 -0.000000198414 -1012.84391713253 -0.000000009152 -1012.84391713306 -0.000000000532 -1012.84391713310 -0.000000000045 -1012.84391713306 0.000000000040 -1012.84391713 17 1.009763124986e+03 -4.710747818157e+03 1.519445673987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154531. IVT= 139780 IEndB= 139780 NGot= 2818572288 MDV= 2624357958 LenX= 2624357958 LenY= 2624318313 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. 1.83716107e-01 -4.51483450e-02 -2.31892566e-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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.067066951 0.019461298 0.006002604 -0.007346754 -0.015701879 -0.002315232 -0.011324853 -0.009271882 0.001014489 0.022856668 -0.007922710 -0.005072907 0.002431498 -0.016970488 0.001019537 0.008899166 -0.006137956 -0.001790637 0.010818232 0.022058293 0.005756960 0.042586404 0.014451158 -0.002369392 -0.034845620 0.009998180 0.002134156 -0.016459209 0.041159024 -0.001068403 -0.006822765 0.012046601 0.000610122 -0.004456443 -0.014437787 0.000793287 0.015434860 -0.010284985 0.002876207 0.016432925 -0.007137329 0.000116540 0.025061729 -0.030103120 -0.006441634 -0.022209023 -0.013149231 0.003537981 0.022809085 0.012839679 -0.003528151 -0.004623143 0.004048569 0.000421099 0.003530826 0.004261563 -0.000390730 0.005924541 0.000346859 -0.000874747 -0.005690530 0.001717514 0.000887850 -0.008905755 -0.002302830 -0.000057896 0.007202017 -0.003464407 -0.000694090 0.000841345 0.006512881 -0.000430845 -0.001439726 -0.003943032 -0.000844140 -0.000409354 -0.006247021 0.001285582 0.006770829 -0.001826964 -0.000577609 0.067066951 0.014443400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.86417196975 -1012.86422505882 -0.000053089069 -1012.86422214625 0.000002912569 -1012.86422576088 -0.000003614628 -1012.86444202329 -0.000216262416 -1012.86444228378 -0.000000260484 -1012.86444215750 0.000000126282 -1012.86444237574 -0.000000218243 -1012.86444238858 -0.000000012844 -1012.86444238868 -0.000000000097 -1012.86444238873 -0.000000000049 -1012.86444238871 0.000000000020 -1012.86444239 12 1.008606795609e+03 -4.678589517942e+03 1.504066297435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154531. IVT= 139780 IEndB= 139780 NGot= 2818572288 MDV= 2624357958 LenX= 2624357958 LenY= 2624318313 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22733 0.97808 1.00698 1.09087 0.85232 1.79795 1.79072 1.80694 0.21033 0.21152 0.20958 0.70154 0.60677 0.80743 0.51327 0.33179 0.85466 1.17433 0.81371 0.74572 0.51636 0.90367 0.91090 0.78482 -0.13085 -0.08675 0.22429 1.17434 0.81376 0.74895 0.48820 0.90428 0.91487 0.78181 -0.15603 -0.08262 0.19812 1.17433 0.81382 0.74730 0.46213 0.90299 0.90107 0.80572 -0.39269 -0.07691 0.19544 1.17434 0.81384 0.75384 0.44882 0.92093 0.91232 0.77503 -0.05296 -0.39703 0.20991 1.17436 0.81382 0.75449 0.45346 0.91878 0.91665 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0.51375 0.24322 0.51629 0.24354 0.50800 0.22789 0.51626 0.25577 0.51606 0.25349 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 S C C C C C C C C C C C C C C C C H H H H H H H H H H 0.260870 0.143790 0.214312 0.466812 0.440955 0.408067 -0.489651 -0.478602 -0.466399 -0.486803 -0.304074 -0.356851 -0.227477 -0.441576 -0.563585 -0.270659 -0.249436 0.238159 0.244081 0.237697 0.247312 0.227324 0.243027 0.240171 0.264113 0.227971 0.230450 0.00000 2.88321377e-01 -2.55922071e-02 -4.29903931e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7328 -0.0650 -0.1093 0.7438 -95.7032 -88.0882 -112.9748 -0.3210 -0.4568 0.2484 3.2189 10.8339 -14.0527 -0.3210 -0.4568 0.2484 123.0738 20.8155 0.5227 18.6089 10.5219 -2.7133 26.8072 7.6883 -1.2315 -9.8210 -4051.9113 -1520.2980 -156.5649 -112.9532 -17.7915 -59.8325 4.1695 3.4093 -1.8324 -860.9539 -808.0700 -347.5665 5.4973 14.9414 -26.7158 0 -1012.8644424 6.021E-9 1.116E-4 2.3931481,8.05472,-10.4478681,-0.2386688,-0.3396021,0.1846726 C01 [X(C16H10S1)] 0.2883214 -0.0255922 -0.0429904 @ 0.000216589 0.000020671 -0.000067445 0.000083364 -0.000116295 -0.000119844 -0.000048159 -0.000126909 0.000022898 0.000115666 0.000091348 -0.000088489 0.000047622 0.000198899 0.000028308 0.000172552 0.000172039 0.000001361 -0.000617437 -0.000114194 0.000123368 -0.000087948 -0.000049204 -0.000014874 -0.000079794 -0.000087562 0.000017099 0.000018170 -0.000075851 0.000010726 0.000190299 0.000075304 -0.000030500 0.000010172 -0.000123571 0.000056883 0.000057441 -0.000363450 -0.000051171 0.000016149 0.000063380 -0.000013922 -0.000170575 0.000160183 0.000052892 -0.000054413 -0.000057825 -0.000015845 0.000011438 0.000005023 0.000016617 0.000091539 0.000047035 0.000013884 -0.000073974 0.000029052 0.000008430 -0.000030681 0.000090018 -0.000013221 -0.000020999 0.000063135 0.000017523 -0.000004682 0.000040661 0.000008279 0.000051668 0.000137100 0.000028907 0.000040294 -0.000030812 0.000010162 0.000004853 -0.000027628 -0.000011803 0.000005817 -0.000026439 0.000017632 0.000055030 0.000005894 -0.000007854 224.23619999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000160441 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C16H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.23619999999988 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20628.inp" -scrdir="/scratch/" chk=000160441-Freq.chk nprocshared=12 mem=21GB #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 000160441 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000607 0.000124 0.007469 0.002290 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.071668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.0520278972 198 460 198 61 61 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 27 27 27 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 0 224.23619999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078408 0.000000 5.287334 1.467851 0.000000 2.702440 1.451936 2.591202 0.000000 4.601160 1.444462 2.496166 2.468316 0.000000 6.566804 2.515416 1.448717 3.875926 2.860812 0.000000 1.810403 2.479539 3.860010 1.429697 2.798407 4.989776 0.000000 6.041218 2.505905 2.867961 3.800134 1.444696 2.448966 4.240227 0.000000 4.110346 2.508780 3.823560 2.850763 1.434464 4.293795 2.401754 2.473592 0.000000 6.861920 2.890087 2.505067 4.331732 2.461248 1.442629 5.121395 1.379348 3.747214 0.000000 2.852226 2.913377 4.374399 2.507660 2.468281 5.192865 1.415768 3.764630 1.394004 4.925856 0.000000 5.587806 2.560863 1.433217 3.115776 3.830362 2.454630 4.518318 4.288659 5.045640 3.781351 5.341642 0.000000 2.656038 2.643573 3.253145 1.458581 3.874564 4.668508 2.375324 5.118159 4.281751 5.427829 3.727425 3.146979 0.000000 7.775481 3.827069 2.494793 5.075747 4.289696 1.429784 6.299740 3.744138 5.721658 2.483918 6.601064 2.815937 5.618561 0.000000 1.797424 3.794516 4.597408 2.386047 4.814452 6.002895 2.536474 6.172357 4.856633 6.654605 3.932827 4.488300 1.377445 6.992704 0.000000 6.957093 3.841758 2.478679 4.510874 4.966250 2.831312 5.916794 5.115866 6.280322 4.269740 6.696016 1.401501 4.436372 2.431907 5.744343 0.000000 7.952576 4.350490 2.883468 5.340954 5.163664 2.464191 6.696371 4.907457 6.577473 3.770729 7.250667 2.453164 5.535953 1.398228 6.895032 1.423177 0.000000 6.621149 3.483235 3.963380 4.648807 2.185728 3.449792 4.827318 1.096174 2.659368 2.155884 4.051090 5.381869 6.031931 4.634354 6.981081 6.182048 5.880505 0.000000 5.005882 3.485747 4.672786 3.945793 2.180221 4.882778 3.405226 2.661700 1.095778 4.039000 2.162161 5.975147 5.374424 6.279891 5.904594 7.134454 7.277198 2.376689 0.000000 7.938007 3.985379 3.487894 5.424977 3.461020 2.190132 6.184380 2.158391 4.630795 1.096002 5.891439 4.640373 6.501386 2.691068 7.739966 4.879587 4.084929 2.502563 4.732571 0.000000 3.043847 4.007004 5.466810 3.494717 3.466054 6.255561 2.191756 4.646652 2.173985 5.890400 1.093994 6.411646 4.562637 7.671376 4.492202 7.775076 8.341091 4.743544 2.512143 6.802020 0.000000 4.963002 2.810720 2.190627 2.836775 4.211618 3.449271 4.193488 4.955328 5.218409 4.673198 5.230190 1.090250 2.470771 3.902540 3.699810 2.142506 3.426061 6.030615 6.234367 5.606781 6.240517 0.000000 3.692859 3.029585 3.138461 2.262887 4.412721 4.521244 3.411761 5.473565 5.076029 5.514189 4.704991 2.622965 1.088862 5.229963 2.147321 3.725922 4.920417 6.474847 6.161601 6.533380 5.597820 1.875903 0.000000 8.718694 4.690244 3.477672 6.018726 4.899064 2.176931 7.165609 4.057100 6.298092 2.683082 7.316191 3.912229 6.653904 1.096644 8.022079 3.432679 2.169570 4.760784 6.703979 2.423060 8.355403 4.998094 6.296611 0.000000 2.510329 4.805258 5.461979 3.438036 5.883800 6.881310 3.596242 7.219890 5.937338 7.631255 4.970207 5.141154 2.222640 7.761177 1.088583 6.274513 7.512256 8.049379 6.976735 8.706982 5.440732 4.250054 2.608213 8.814529 0.000000 7.397703 4.722093 3.463786 5.167105 5.940455 3.926044 6.571147 6.183031 7.196589 5.362706 7.481522 2.163473 4.816976 3.424129 6.013632 1.095608 2.185849 7.254902 8.097413 5.954174 8.538117 2.455859 3.965401 4.339234 6.376205 0.000000 8.996537 5.445448 3.978504 6.413662 6.229963 3.458805 7.781194 5.875479 7.650945 4.652494 8.345083 3.443564 6.523037 2.171323 7.863331 2.190025 1.095161 6.796078 8.318593 4.778434 9.435123 4.323545 5.825047 2.510272 8.412293 2.520769 0.000000 C16H10S 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 0 224.23619999999988 AuxInfo=1/0/N:17,16,14,12,10,8,9,11,13,15,6,5,3,4,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s5;s6s8;s7s9;s3;s4;s6;s1s13;s12;s14s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8530747 0.3194099 0.2341054 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= 8001 NPrTT= 40856 LenC2= 7320 LenP2D= 24647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.91D-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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1012.58539304493 -1012.64577660985 -0.060383564920 -1012.82539262333 -0.179616013476 -1012.83412777733 -0.008735154000 -1012.86224935498 -0.028121577646 -1012.86416486593 -0.001915510957 -1012.86433596320 -0.000171097270 -1012.86435344430 -0.000017481091 -1012.86435734478 -0.000003900486 -1012.86446240031 -0.000105055528 -1012.86446258149 -0.000000181182 -1012.86446261576 -0.000000034267 -1012.86446288649 -0.000000270733 -1012.86446289909 -0.000000012603 -1012.86446289973 -0.000000000631 -1012.86446289978 -0.000000000054 -1012.86446289979 -0.000000000010 -1012.86446289980 -0.000000000016 -1012.86446290 18 1.008606562049e+03 -4.678589185217e+03 1.504066132371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154855. IVT= 140104 IEndB= 140104 NGot= 2818572288 MDV= 2624357634 LenX= 2624357634 LenY= 2624317989 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022901. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.95D-15 1.19D-09 XBig12= 9.83D+02 1.93D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.95D-15 1.19D-09 XBig12= 1.47D+02 1.98D+00. 81 vectors produced by pass 2 Test12= 9.95D-15 1.19D-09 XBig12= 1.91D+00 1.16D-01. 81 vectors produced by pass 3 Test12= 9.95D-15 1.19D-09 XBig12= 1.89D-03 8.75D-03. 65 vectors produced by pass 4 Test12= 9.95D-15 1.19D-09 XBig12= 5.41D-07 5.02D-05. 16 vectors produced by pass 5 Test12= 9.95D-15 1.19D-09 XBig12= 8.22D-11 5.88D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.19D-09 XBig12= 9.68D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.213 -5.544 222.769 -5.109 0.240 72.268 646.223 -17.634 523.388 -20.710 1.227 112.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.100S Tue Sep 5 17:13:52 2017 -88.11758 -9.94249 -9.93556 -9.92883 -9.92777 -9.92389 -9.92077 -9.91954 -9.91781 -9.91505 -9.91177 -9.90922 -9.90894 -9.90859 -9.90833 -9.90758 -9.90703 -7.71928 -5.74128 -5.73669 -5.73044 -0.82109 -0.79548 -0.76477 -0.72992 -0.71473 -0.68180 -0.67648 -0.64897 -0.64664 -0.57824 -0.56534 -0.54640 -0.53776 -0.51415 -0.48198 -0.46448 -0.45532 -0.43960 -0.42392 -0.41546 -0.39234 -0.38664 -0.38068 -0.37609 -0.36905 -0.36089 -0.34431 -0.34195 -0.33187 -0.32939 -0.31180 -0.30751 -0.29591 -0.29090 -0.27340 -0.26702 -0.23255 -0.22932 -0.19448 -0.19316 -0.07616 -0.07093 -0.03958 -0.02018 -0.00657 0.00337 0.03316 0.05071 0.08597 0.09043 0.10702 0.11237 0.11693 0.12348 0.13135 0.13486 0.13965 0.14901 0.16424 0.16998 0.18741 0.19970 0.20274 0.21047 0.21540 0.22663 0.23129 0.23923 0.25019 0.25828 0.26766 0.27391 0.28014 0.28662 0.29684 0.30728 0.31051 0.31729 0.32291 0.32907 0.33224 0.33540 0.34702 0.35330 0.35579 0.36264 0.36829 0.37324 0.38010 0.38422 0.38543 0.38942 0.39590 0.39911 0.40947 0.41242 0.41661 0.43585 0.43903 0.44295 0.44559 0.46329 0.47042 0.47481 0.48667 0.50151 0.51752 0.52041 0.54729 0.55884 0.56336 0.58288 0.58844 0.59204 0.60717 0.61381 0.61789 0.63365 0.65336 0.65536 0.67520 0.69764 0.72636 0.73417 0.73750 0.78263 0.81232 0.82842 0.86116 0.86576 0.91490 0.93147 0.94401 0.95658 0.96576 0.98079 0.98700 0.98894 1.00301 1.01667 1.02431 1.11328 1.12171 1.15904 1.16093 1.17463 1.18724 1.21302 1.23686 1.24089 1.26707 1.32327 1.36040 1.40014 1.43811 1.47528 5.08933 5.12442 5.22693 7.45324 22.24758 22.45862 22.47635 22.51033 22.57354 22.58470 22.60017 22.63598 22.66767 22.68463 22.69749 22.72702 22.76012 22.77479 22.78427 22.79738 191.71758 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 S C C C C C C C C C C C C C C C C H H H H H H H H H H 0.260874 0.143749 0.214385 0.466726 0.440905 0.408028 -0.489575 -0.478568 -0.466372 -0.486713 -0.304069 -0.356960 -0.227489 -0.441568 -0.563627 -0.270668 -0.249430 0.238166 0.244079 0.237685 0.247310 0.227363 0.243026 0.240189 0.264111 0.227982 0.230461 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 C C C C C C C C C C C C C C C C 0.260874 0.143749 0.214385 0.466726 0.440905 0.408028 -0.489575 -0.240402 -0.222293 -0.249028 -0.056760 -0.129597 0.015536 -0.201379 -0.299517 -0.042686 -0.018969 0.00000 2.86290876e-01 -4.35278416e-02 -4.22477306e-02 3.00213106e+02 -5.54446607e+00 2.22768553e+02 -5.10896274e+00 2.39533638e-01 7.22677177e+01 -9.2325 -3.9124 -0.0024 -0.0021 -0.0014 6.0487 70.5600 78.5968 131.9404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.5573 78.5943 131.9390 185.4443 204.6420 267.7443 281.2048 313.4109 337.6804 408.9826 423.1635 439.0996 488.9741 508.1717 515.1077 542.8834 558.4671 579.1816 618.9982 636.7446 643.2276 701.5408 708.7476 728.1906 754.8850 760.6173 795.3103 801.4985 812.6751 816.3000 857.8769 869.9559 880.9229 890.5646 952.9856 960.2944 982.5236 990.1593 991.8451 1011.8910 1047.8030 1104.0561 1133.9032 1160.7917 1164.5826 1176.9646 1205.5039 1232.4365 1239.8829 1242.3213 1293.3186 1328.5944 1378.4965 1386.9062 1406.9840 1415.5064 1421.0119 1446.9634 1488.8264 1517.4695 1520.6751 1562.0002 1587.6630 1616.5732 1628.3675 3120.4691 3122.1160 3133.1372 3135.5838 3146.3517 3158.9905 3161.5736 3195.8524 3209.5211 3238.1583 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