Gaussian 09 GINC-KIMIK2068 CBGUSER 000232936 EM64L-G09RevD.01 15-Dec-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 292.2952999999998 0 1 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12125.inp" -scrdir="/scratch/" chk=000232936.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232936 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 11 19 15 20 12 8 10 11 8 15 21 9 11 12 15 9 12 13 14 16 22 17 23 18 24 18 25 26 27 28 29 30 31 32 1.7389 1.8025 1.77 1.7982 1.201 1.4046 1.4389 1.4328 1.3979 1.4206 1.016 1.3979 1.3382 1.4574 1.2963 1.4189 1.4739 1.405 1.4035 1.3965 1.0899 1.3973 1.092 1.3994 1.0907 1.3988 1.091 1.0899 1.097 1.1003 1.1 1.1013 1.1022 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 8 8 10 8 8 15 9 12 4 4 5 6 6 8 4 4 13 1 1 4 3 3 7 10 10 16 10 10 17 2 2 5 13 13 18 14 14 18 16 16 17 1 1 1 27 27 28 2 2 2 30 30 31 1 2 4 4 4 5 5 5 6 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 10 11 11 15 21 21 11 15 5 9 9 8 12 12 13 14 14 4 6 6 7 9 9 16 22 22 17 23 23 5 7 7 18 24 24 18 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 102.0887 103.1958 126.7673 104.8104 128.4166 114.0061 121.6522 124.2558 106.2079 124.1666 129.9171 107.1067 122.9729 109.6108 129.1526 121.2363 119.1688 119.4657 121.3645 120.2879 127.4389 112.2636 119.4645 128.6735 111.862 118.8656 120.711 120.4043 118.7988 120.7452 120.4558 112.3439 121.9031 125.7516 120.3707 119.6557 119.972 120.4457 119.5474 120.0068 120.1533 119.9145 119.9318 108.1287 111.8615 111.7829 109.0092 109.0055 106.9952 111.7875 111.8194 108.3539 106.4839 109.2334 109.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 15 15 15 10 10 11 11 8 8 11 11 8 8 10 10 15 15 21 21 8 8 21 21 11 11 9 9 15 15 12 12 4 4 5 5 6 6 8 8 4 4 14 14 4 4 13 13 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 19 19 19 15 15 20 20 20 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 15 15 15 15 9 9 11 11 12 12 15 15 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 27 28 29 5 7 30 31 32 5 9 5 9 13 14 13 14 1 6 1 6 4 9 4 9 2 7 2 7 8 12 1 4 3 9 2 5 6 12 6 12 3 7 3 7 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 177.7779 -1.0037 178.8704 58.8273 -61.1391 -178.9723 0.6198 62.0142 -57.273 -177.5624 1.2692 -179.3893 -179.5441 -0.2026 53.8035 -125.8321 -125.193 55.1714 -178.8299 0.1247 0.3386 179.2933 178.9295 -0.3203 2.1629 -177.0869 -179.6452 0.7814 -2.9754 177.4512 -0.141 179.6579 178.8719 0.0088 -179.852 0.0968 179.7735 -0.6913 0.2199 -179.5977 179.6179 -0.1998 0.4874 -179.4555 -179.7341 0.323 -179.4599 2.1254 0.1686 -178.2461 179.775 -0.3544 0.1477 -179.9817 -0.2272 -179.7633 178.1925 -1.3436 -0.4088 179.6683 179.7202 -0.2027 -0.03 -179.7714 179.5046 -0.2368 0.3545 -179.9042 -179.7229 0.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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= 58424 LenC2= 9959 LenP2D= 31123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.29D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00338 0.00617 0.01149 0.01179 0.01312 0.01330 0.01352 0.01577 0.01628 0.01793 0.01827 0.01987 0.02050 0.02082 0.02093 0.02101 0.02109 0.02113 0.02121 0.02199 0.02211 0.03271 0.04249 0.05683 0.10005 0.10243 0.10361 0.10437 0.11024 0.14770 0.15849 0.15969 0.15995 0.15999 0.16000 0.16003 0.16015 0.16074 0.16178 0.17895 0.19658 0.21988 0.22008 0.22942 0.23665 0.23839 0.24790 0.24879 0.24999 0.25012 0.25019 0.25143 0.25266 0.25492 0.26301 0.26533 0.27825 0.30276 0.30673 0.33520 0.33664 0.33749 0.33900 0.34117 0.34312 0.34323 0.34596 0.34713 0.34755 0.34831 0.34898 0.36055 0.38489 0.39833 0.41065 0.41398 0.41700 0.42028 0.42595 0.44876 0.45155 0.45229 0.45610 0.45885 0.46155 0.52369 0.56086 0.67622 0.91951 RFO step: Lambda=-1.49804502D-07. 1 2 3 0.00166707 0.00000210 0.00000000 0.00000184 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.41061 3.56361 3.48506 3.55452 2.37358 2.63701 2.72241 2.69820 2.61590 2.65487 1.93381 2.66496 2.52286 2.75040 2.46584 2.65392 2.77729 2.67784 2.67389 2.66876 2.07081 2.66728 2.06822 2.67244 2.06931 2.67311 2.06907 2.06913 2.07992 2.07526 2.07527 2.08855 2.07630 2.07655 1.69721 1.73144 2.20541 1.82944 2.24828 2.00791 2.14501 2.12975 1.84565 2.16312 2.24617 1.88066 2.15575 1.90772 2.27224 2.10314 2.08386 2.09289 2.10640 2.12005 2.20120 1.96128 2.11360 2.20899 1.96059 2.08487 2.09400 2.10360 2.08288 2.09170 2.10861 1.96448 2.14297 2.17571 2.09811 2.08758 2.09735 2.10143 2.08581 2.09590 2.09250 2.09521 2.09546 1.83708 1.90716 1.90678 1.94637 1.94638 1.91793 1.84319 1.89530 1.89192 1.94078 1.94054 1.94789 3.08125 -0.01845 3.12951 1.03724 -1.06160 3.12135 -0.02677 0.02668 -2.05631 2.10767 0.04455 -3.13393 -3.10741 -0.00270 0.94285 -2.19081 -2.18588 0.96365 -3.10651 -0.00151 0.02437 3.12937 3.11351 0.01405 0.00592 -3.09353 3.13516 0.00023 -0.04011 3.10815 -0.00664 3.12000 3.10796 0.00501 -3.12944 0.01123 3.13562 -0.01329 0.00584 -3.12249 3.11291 -0.01543 0.01797 -3.12264 -3.14000 0.00257 -3.12334 0.05886 0.01026 -3.09073 3.13941 -0.00089 0.00586 -3.13444 -0.01508 -3.13823 3.08568 -0.03747 -0.01727 3.13512 3.12302 -0.00778 0.00383 -3.13250 3.12687 -0.00946 0.01252 -3.13433 -3.13993 -0.00360 0.00000 0.00002 -0.00001 0.00003 0.00007 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00009 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00006 -0.00003 -0.00006 0.00009 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00007 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00009 -0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00004 -0.00006 0.00001 0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00007 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00022 0.00046 -0.00033 -0.00022 0.00035 -0.00004 0.00030 0.00020 0.00008 0.00010 0.00009 0.00032 0.00040 0.00168 0.00182 0.00180 0.00015 -0.00015 0.00029 -0.00002 0.00074 0.00074 0.00058 0.00058 -0.00016 -0.00007 -0.00002 0.00007 -0.00028 0.00006 -0.00144 -0.00109 0.00025 0.00017 0.00139 0.00131 -0.00013 0.00042 0.00022 0.00013 -0.00080 -0.00080 0.00016 0.00025 0.00009 -0.00040 -0.00019 -0.00068 0.00038 0.00038 0.00098 0.00099 0.00006 0.00014 0.00006 0.00014 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 -0.00001 -0.00013 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00016 0.00003 -0.00007 0.00009 -0.00007 -0.00007 0.00006 -0.00006 0.00000 -0.00006 0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00003 0.00006 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00009 -0.00008 0.00002 0.00050 -0.00005 0.00004 0.00001 0.00007 -0.00003 0.00005 -0.00001 0.00010 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00008 0.00007 -0.00015 0.00018 -0.00003 0.00005 -0.00001 -0.00004 -0.00003 -0.00005 0.00008 -0.00002 -0.00004 0.00006 -0.00002 0.00014 -0.00012 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00049 -0.00065 0.00041 -0.00021 0.00010 -0.00012 0.00039 0.00031 0.00024 0.00022 0.00026 0.00214 0.00211 -0.00049 -0.00018 0.00010 0.00007 -0.00024 0.00019 -0.00012 0.00118 0.00134 0.00104 0.00120 0.00014 0.00021 0.00025 0.00032 -0.00035 0.00000 -0.00315 -0.00279 -0.00031 -0.00028 0.00246 0.00249 0.00011 0.00003 -0.00013 -0.00020 -0.00091 -0.00089 0.00081 0.00078 0.00001 0.00008 -0.00028 -0.00021 0.00071 0.00068 0.00062 0.00060 0.00008 -0.00002 -0.00008 -0.00018 -0.00018 -0.00029 -0.00001 -0.00013 0.00012 -0.00003 0.00022 0.00007 0.00007 -0.00001 0.00019 0.00011 -0.00007 -0.00008 0.00008 0.00007 -0.00003 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-0.00012 0.00385 0.00380 -0.00002 0.00045 0.00008 -0.00007 -0.00171 -0.00169 0.00097 0.00103 0.00011 -0.00031 -0.00047 -0.00089 0.00108 0.00106 0.00160 0.00158 0.00014 0.00012 -0.00002 -0.00004 -0.00020 -0.00033 -0.00004 -0.00017 0.00007 -0.00003 0.00009 -0.00002 0.00004 -0.00002 0.00018 0.00011 -0.00006 -0.00005 0.00004 0.00006 0.00001 -0.00001 0.00007 0.00006 3.41054 3.56370 3.48496 3.55454 2.37360 2.63693 2.72246 2.69814 2.61584 2.65481 1.93383 2.66497 2.52290 2.75044 2.46596 2.65386 2.77732 2.67783 2.67388 2.66882 2.07083 2.66732 2.06822 2.67248 2.06932 2.67315 2.06909 2.06914 2.07993 2.07526 2.07526 2.08854 2.07640 2.07649 1.69714 1.73186 2.20535 1.82947 2.24832 2.00801 2.14495 2.12981 1.84562 2.16318 2.24608 1.88067 2.15581 1.90773 2.27231 2.10306 2.08385 2.09285 2.10646 2.11988 2.20139 1.96127 2.11363 2.20896 1.96060 2.08486 2.09393 2.10367 2.08286 2.09163 2.10869 1.96453 2.14307 2.17556 2.09806 2.08762 2.09736 2.10141 2.08584 2.09589 2.09254 2.09520 2.09543 1.83706 1.90714 1.90674 1.94640 1.94642 1.91794 1.84347 1.89511 1.89199 1.94036 1.94100 1.94774 3.08193 -0.01794 3.12983 1.03756 -1.06126 3.12381 -0.02426 0.02787 -2.05467 2.10957 0.04478 -3.13431 -3.10694 -0.00284 0.94477 -2.18873 -2.18427 0.96542 -3.10653 -0.00138 0.02460 3.12975 3.11287 0.01412 0.00133 -3.09742 3.13510 0.00012 -0.03626 3.11195 -0.00666 3.12046 3.10805 0.00494 -3.13115 0.00954 3.13660 -0.01226 0.00595 -3.12281 3.11244 -0.01632 0.01905 -3.12158 -3.13840 0.00415 -3.12320 0.05898 0.01023 -3.09077 3.13921 -0.00122 0.00582 -3.13461 -0.01501 -3.13826 3.08576 -0.03749 -0.01722 3.13510 3.12320 -0.00766 0.00377 -3.13255 3.12692 -0.00941 0.01253 -3.13434 -3.13986 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.007005 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.628789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 11 19 15 20 12 8 10 11 8 15 21 9 11 12 15 9 12 13 14 16 22 17 23 18 24 18 25 26 27 28 29 30 31 32 1.8048 1.8858 1.8442 1.881 1.256 1.3954 1.4406 1.4278 1.3843 1.4049 1.0233 1.4102 1.335 1.4554 1.3049 1.4044 1.4697 1.417 1.415 1.4122 1.0958 1.4115 1.0945 1.4142 1.095 1.4145 1.0949 1.0949 1.1006 1.0982 1.0982 1.1052 1.0987 1.0989 -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 = 0.0001|-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 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 11 15 8 8 10 8 8 15 9 12 4 4 5 6 6 8 4 4 13 1 1 4 3 3 7 10 10 16 10 10 17 2 2 5 13 13 18 14 14 18 16 16 17 1 1 1 27 27 28 2 2 2 30 30 31 1 2 4 4 4 5 5 5 6 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 10 11 11 15 21 21 11 15 5 9 9 8 12 12 13 14 14 4 6 6 7 9 9 16 22 22 17 23 23 5 7 7 18 24 24 18 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 97.2428 99.2039 126.3607 104.8192 128.8171 115.0449 122.8998 122.0255 105.7479 123.9376 128.696 107.7541 123.5151 109.3042 130.1895 120.5009 119.3965 119.914 120.6879 121.4697 126.1195 112.3733 121.1006 126.5658 112.3336 119.4543 119.9772 120.5271 119.3403 119.8454 120.8143 112.5567 122.7831 124.6591 120.2127 119.6098 120.1691 120.403 119.508 120.0861 119.8915 120.0467 120.0612 105.2568 109.2722 109.2506 111.5189 111.5194 109.8892 105.6072 108.5929 108.3989 111.1987 111.185 111.6062 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 19 19 11 11 11 20 20 15 15 15 10 10 11 11 8 8 11 11 8 8 10 10 15 15 21 21 8 8 21 21 11 11 9 9 15 15 12 12 4 4 5 5 6 6 8 8 4 4 14 14 4 4 13 13 10 10 22 22 10 10 23 23 13 13 24 24 14 14 25 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 19 19 19 15 15 20 20 20 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 15 15 15 15 9 9 11 11 12 12 15 15 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 27 28 29 5 7 30 31 32 5 9 5 9 13 14 13 14 1 6 1 6 4 9 4 9 2 7 2 7 8 12 1 4 3 9 2 5 6 12 6 12 3 7 3 7 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 176.5424 -1.0573 179.3074 59.4297 -60.8255 178.84 -1.5337 1.5286 -117.818 120.7606 2.5525 -179.5608 -178.0414 -0.1547 54.0214 -125.5239 -125.2417 55.213 -177.99 -0.0867 1.3961 179.2995 178.3909 0.8051 0.3394 -177.2464 179.6314 0.0135 -2.2982 178.0838 -0.3802 178.7631 178.0731 0.2869 -179.3036 0.6436 179.658 -0.7616 0.3347 -178.9057 178.3565 -0.8839 1.0295 -178.9142 -179.909 0.1474 -178.954 3.3724 0.5877 -177.0859 179.875 -0.0509 0.3356 -179.5902 -0.8642 -179.8071 176.7963 -2.1466 -0.9893 179.6293 178.9358 -0.4456 0.2195 -179.4793 179.1565 -0.5422 0.7174 -179.5839 -179.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2952999999998 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.854712 0.000000 5.871014 4.985050 0.000000 2.754983 5.194868 4.685197 0.000000 5.234610 2.657554 4.142066 2.539029 0.000000 2.764722 5.889504 3.110484 2.301405 3.635145 0.000000 6.288195 2.690435 2.299660 4.142602 2.418749 3.787134 0.000000 3.911344 3.946970 3.659108 1.404591 1.397863 2.301948 2.755909 0.000000 3.895285 4.517610 2.413951 2.271268 2.475128 1.397928 2.428171 1.418908 0.000000 3.225686 5.699680 6.079082 1.438877 3.163953 3.691559 5.248334 2.542182 3.673352 0.000000 1.738912 6.186308 4.355526 1.432808 3.627075 1.338167 4.553682 2.248265 2.188421 2.585615 0.000000 5.294912 4.079144 1.201043 3.676277 2.945297 2.593903 1.457382 2.520833 1.473883 5.014125 3.632599 0.000000 4.308720 5.558261 6.714893 2.452563 3.333440 4.645690 5.584037 3.150937 4.410466 1.405013 3.665649 5.597289 0.000000 3.302789 6.720436 7.004194 2.454973 4.265253 4.423951 6.300844 3.631784 4.627230 1.403489 3.210032 5.996536 2.448782 0.000000 6.245880 1.769978 3.492028 3.730642 1.420568 4.130569 1.296321 2.363849 2.750131 4.553350 4.533021 2.434420 4.707967 5.628110 0.000000 5.213397 6.483310 8.092737 3.725335 4.516539 5.960673 6.861686 4.486462 5.778304 2.412177 4.878333 6.960698 1.396474 2.809767 5.882068 0.000000 4.423465 7.498226 8.333386 3.726919 5.238278 5.790814 7.453679 4.834473 5.944732 2.410785 4.548078 7.284128 2.808034 1.397347 6.637569 2.425118 0.000000 5.263189 7.393735 8.812571 4.221213 5.343169 6.442951 7.697556 5.181245 6.428833 2.782360 5.237553 7.701051 2.425776 2.426923 6.747227 1.399363 1.398764 0.000000 1.802480 8.808990 5.747086 4.129800 6.342631 3.012446 6.796818 4.945922 4.401136 4.919240 2.754193 5.534699 5.974122 5.052350 7.081449 6.965434 6.197825 7.064299 0.000000 9.007082 1.798186 4.894035 6.525500 4.097846 6.682711 2.938431 5.157316 5.291805 7.255535 7.276654 4.362284 7.208043 8.292099 2.796320 8.216646 9.177355 9.143844 9.692258 0.000000 5.592671 2.782705 5.156805 2.840486 1.015960 4.416788 3.337464 2.115821 3.395382 2.976742 4.148587 3.960578 2.878832 4.007844 2.162165 3.857581 4.755149 4.693423 6.902431 4.470509 0.000000 4.719276 5.054876 6.318362 2.682299 3.022331 4.597085 5.108394 3.000009 4.188773 2.173939 3.847013 5.215239 1.089887 3.436062 4.250574 2.162997 3.897623 3.414962 6.218568 6.629964 2.666374 0.000000 2.973963 7.113757 6.848246 2.687968 4.644594 4.196825 6.407640 3.838620 4.581996 2.174681 3.051339 5.944184 3.438654 1.091996 5.896537 3.901760 2.166081 3.418208 4.566040 8.570752 4.556549 4.339103 0.000000 6.143854 6.720861 8.729915 4.605096 5.056781 6.783619 7.368315 5.208082 6.507523 3.402925 5.771709 7.591596 2.155674 3.900422 6.330064 1.090674 3.412743 2.161653 7.854677 8.450263 4.328051 2.487827 4.992418 0.000000 4.921643 8.388784 9.122787 4.607122 6.170418 6.516661 8.327040 5.734354 6.768203 3.401115 5.270615 8.112321 3.898974 2.155527 7.540991 3.413345 1.090954 2.161717 6.613949 10.054057 5.697497 4.988513 2.488862 4.312779 0.000000 6.219866 8.221520 9.890950 5.311069 6.327714 7.526715 8.712216 6.249263 7.513715 3.872215 6.306721 8.770077 3.411324 3.412439 7.711549 2.160362 2.160008 1.089856 8.011263 9.999023 5.604981 4.312824 4.315894 2.487760 2.488157 0.000000 2.383875 9.852919 6.819762 5.014615 7.340354 4.102507 7.889063 5.951426 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-55.1347 -80.0439 -80.6199 -28.1964 102.4637 -21.4256 -0.5750 -8.7304 -34.6382 24.1056 -5538.6662 -3459.2868 -388.9755 -333.9211 -270.2505 -314.8978 76.1245 -164.0121 89.0742 -1427.4015 -1027.3618 -706.9394 48.9566 -30.5911 -211.6332 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 0 292.2952999999998 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.966245 0.000000 5.928980 5.135006 0.000000 2.826064 5.219101 4.697972 0.000000 5.275746 2.713411 4.170931 2.505754 0.000000 2.807199 5.975193 3.128816 2.296123 3.621764 0.000000 6.349869 2.776653 2.363171 4.120441 2.400305 3.804531 0.000000 3.971952 4.003280 3.675974 1.395445 1.384274 2.295765 2.738939 0.000000 3.957385 4.597029 2.436611 2.261586 2.456703 1.410236 2.429803 1.404392 0.000000 3.299665 5.673302 6.090876 1.440636 3.116401 3.689914 5.209496 2.531089 3.661797 0.000000 1.804815 6.236304 4.370259 1.427826 3.598564 1.335043 4.550466 2.237224 2.189307 2.587063 0.000000 5.356181 4.161233 1.256047 3.656487 2.916884 2.612216 1.455448 2.495485 1.469676 4.986495 3.633151 0.000000 4.385018 5.513597 6.737354 2.467298 3.302487 4.655112 5.547140 3.152666 4.407115 1.417050 3.679016 5.574300 0.000000 3.386570 6.684608 7.029669 2.471982 4.221743 4.441072 6.272315 3.634676 4.633943 1.414963 3.230231 5.985422 2.461051 0.000000 6.302267 1.844214 3.561121 3.702450 1.404896 4.145699 1.304867 2.352975 2.756389 4.499357 4.523110 2.437535 4.655138 5.578431 0.000000 5.308271 6.406844 8.128129 3.757482 4.491477 5.989434 6.827210 4.501557 5.789948 2.443479 4.912907 6.947967 1.412246 2.833692 5.826128 0.000000 4.511190 7.443761 8.372184 3.758555 5.207601 5.821904 7.430842 4.851687 5.963853 2.439582 4.582544 7.282588 2.829815 1.411465 6.590636 2.448422 0.000000 5.362579 7.320176 8.857769 4.261356 5.320342 6.481913 7.672785 5.204786 6.451923 2.820775 5.281326 7.700231 2.450388 2.452354 6.697706 1.414194 1.414548 0.000000 1.885782 8.841401 5.629510 4.159754 6.305916 2.938483 6.734551 4.922027 4.344551 5.004424 2.769785 5.460010 6.061848 5.195444 7.040676 7.104498 6.374286 7.241603 0.000000 9.096678 1.880972 4.946785 6.538843 4.141452 6.718757 2.951321 5.183743 5.315628 7.249077 7.298711 4.368332 7.210407 8.277121 2.837054 8.206933 9.163344 9.131459 9.656705 0.000000 5.643745 2.783796 5.192795 2.821918 1.023326 4.415591 3.316653 2.121859 3.390173 2.931605 4.132385 3.939481 2.841801 3.960449 2.132067 3.818787 4.714911 4.656506 6.898964 4.502749 0.000000 4.774683 5.042368 6.336576 2.689945 3.017436 4.593832 5.079409 3.003961 4.179014 2.181886 3.846405 5.189771 1.095824 3.450687 4.217330 2.183446 3.924758 3.445746 6.256419 6.661377 2.667246 0.000000 3.053729 7.083984 6.863489 2.694760 4.592131 4.207830 6.375526 3.832253 4.583044 2.177458 3.065447 5.929254 3.449258 1.094456 5.844337 3.928062 2.184656 3.448242 4.714099 8.543873 4.504862 4.349295 0.000000 6.236322 6.632807 8.763260 4.637417 5.040078 6.811060 7.330723 5.224243 6.517159 3.435299 5.805833 7.575376 2.172951 3.928703 6.274047 1.095034 3.442098 2.180721 7.986745 8.441769 4.299483 2.510176 5.023078 0.000000 5.005688 8.331095 9.161845 4.639792 6.139796 6.550195 8.305377 5.752945 6.789983 3.430919 5.307460 8.113396 3.924717 2.171045 7.494428 3.441398 1.094907 2.180044 6.811539 10.033027 5.658309 5.019548 2.511443 4.348397 0.000000 6.322207 8.136246 9.940228 5.356290 6.310362 7.571250 8.688413 6.277762 7.541289 3.915709 6.356462 8.772201 3.441867 3.443172 7.662543 2.179326 2.179801 1.094935 8.206631 9.983137 5.573314 4.350545 4.352811 2.512763 2.511908 0.000000 2.420734 9.894217 6.698561 5.053794 7.315529 4.031895 7.832268 5.937465 5.434010 5.713170 3.729522 6.559994 6.747852 5.727200 8.108501 7.659941 6.770029 7.671130 1.100646 10.749006 7.848347 7.015997 5.209469 8.538209 7.085553 8.560835 0.000000 2.475725 8.682059 5.188347 4.313807 6.255328 2.789122 6.453590 4.894412 4.156067 5.297666 2.919209 5.132441 6.479277 5.428005 6.865972 7.573596 6.692911 7.668048 1.098178 9.376518 6.918621 6.697308 4.792282 8.508262 7.081583 8.660419 1.817731 0.000000 2.475432 8.666897 5.223699 4.294876 6.235299 2.822774 6.456128 4.875383 4.161629 5.260885 2.932289 5.148738 6.148081 5.713536 6.856588 7.279879 6.907851 7.614308 1.098185 9.380780 6.898970 6.151031 5.391552 8.068079 7.471067 8.603186 1.817741 1.797937 0.000000 8.553519 2.424492 3.932302 6.180249 3.989554 6.012227 2.217152 4.787265 4.646757 7.080117 6.749915 3.513160 7.189978 8.128026 2.586530 8.318011 9.145136 9.230470 8.931401 1.105214 4.582919 6.634034 8.300884 8.645278 10.015292 10.154971 10.031245 8.606027 8.614283 0.000000 9.727692 2.462348 5.553841 7.169452 4.783030 7.368620 3.665333 5.841550 5.984168 7.837736 7.939741 5.033710 7.877639 8.742021 3.542608 8.809588 9.597801 9.627426 10.295811 1.098731 5.071201 7.435072 8.943437 9.079686 10.396015 10.446653 11.383865 9.930365 10.100103 1.818494 0.000000 9.775281 2.459740 5.582606 7.212069 4.811584 7.413661 3.684379 5.873591 6.019553 7.877184 7.989194 5.063248 7.674881 8.989834 3.564747 8.631440 9.822454 9.660608 10.330519 1.098861 5.109382 7.009448 9.342483 8.741634 10.739812 10.477681 11.420191 10.123262 9.967554 1.818452 1.817652 0.000000 0.3717935 0.2051533 0.1368500 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= 229 229 229 229 229 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 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= 58424 LenC2= 9923 LenP2D= 31061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.86D-04 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1591.26572200840 -1590.02416340128 1.241558607117 -1591.15651322661 -1.132349825328 -1591.69873042796 -0.542217201351 -1591.69760423103 0.001126196925 -1591.72043279811 -0.022828567075 -1591.72199398382 -0.001561185710 -1591.72238956829 -0.000395584473 -1591.72243091446 -0.000041346169 -1591.72244028172 -0.000009367264 -1591.72236680524 0.000073476489 -1591.72236874301 -0.000001937773 -1591.72236786131 0.000000881695 -1591.72236953851 -0.000001677200 -1591.72236968614 -0.000000147630 -1591.72236969039 -0.000000004249 -1591.72236969082 -0.000000000430 -1591.72236969087 -0.000000000045 -1591.72236969088 -0.000000000017 -1591.72236969 19 1.586682380454e+03 -7.201058580043e+03 2.294600196516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. -2.77638408e+00 1.79133264e+00 -3.21653439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.039274001 0.005464501 -0.003253058 -0.020505721 0.033290074 -0.003351656 0.052848443 -0.064092467 0.008505753 0.010196836 0.000153434 0.000621146 0.000001340 -0.020446159 0.002252988 -0.006192983 -0.005235903 -0.000427645 0.003628239 -0.003646071 0.000408290 0.007948582 -0.004257740 -0.000357917 -0.003246990 0.011016590 -0.001177292 0.011317831 -0.006937270 0.002023024 0.023979980 0.015189642 0.002365101 -0.051435719 0.057903392 -0.007807622 0.005838437 -0.000218912 -0.002649455 0.000805690 -0.004628350 0.005832706 -0.012990148 -0.007720721 -0.000888765 -0.001427024 0.008684290 -0.008471462 -0.008580915 -0.002162343 0.007471225 -0.009442554 0.006542686 -0.001776154 0.020522357 -0.025136869 0.002195624 0.030854673 -0.012456556 0.003211862 -0.000908784 0.006807290 -0.000415095 0.003008141 -0.001104069 -0.002282797 0.001515769 -0.000832073 0.000689888 -0.000239049 0.001876050 -0.002409705 -0.001991730 -0.000135042 0.001892197 -0.002919395 0.001949549 -0.000439344 -0.004511691 0.001391754 -0.000326061 -0.000594973 0.002086245 0.001278380 -0.000288414 0.001776435 -0.001559479 -0.002277771 0.000403080 -0.001153142 -0.002903651 0.000613872 0.000373967 -0.002734804 0.003861661 -0.000375500 0.064092467 0.014814965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1591.73877716255 -1591.73886542309 -0.000088260541 -1591.73886625983 -0.000000836735 -1591.73883897461 0.000027285215 -1591.73883985055 -0.000000875936 -1591.73883967201 0.000000178538 -1591.73884150802 -0.000001836008 -1591.73884155584 -0.000000047825 -1591.73884155775 -0.000000001908 -1591.73884155847 -0.000000000713 -1591.73884155855 -0.000000000087 -1591.73884155855 -0.000000000002 -1591.73884156 12 1.585933656957e+03 -7.175172599658e+03 2.282040380992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113824 -88.107502 -18.725827 -14.095080 -14.086433 -14.007782 -14.000357 -10.020252 -10.008145 -10.000483 -9.997694 -9.989090 -9.946002 -9.943534 -9.942942 -9.942624 -9.941039 -9.939763 -9.928270 -9.920639 -7.714905 -7.708701 -5.738475 -5.732884 -5.732079 -5.726674 -5.723913 -5.718099 -0.982078 -0.940183 -0.924619 -0.858519 -0.832266 -0.802046 -0.759777 -0.735885 -0.714321 -0.713337 -0.692184 -0.631435 -0.625062 -0.614957 -0.589670 -0.586433 -0.576144 -0.545758 -0.534403 -0.513824 -0.482933 -0.465454 -0.455708 -0.447476 -0.428696 -0.421201 -0.410747 -0.409109 -0.406025 -0.394684 -0.386344 -0.377632 -0.369223 -0.363493 -0.359760 -0.352902 -0.343961 -0.341874 -0.339435 -0.312655 -0.305783 -0.289118 -0.283475 -0.262876 -0.248478 -0.237053 -0.235234 -0.230339 -0.215405 -0.192249 -0.188487 -0.081022 -0.075456 -0.062414 -0.039904 -0.020002 -0.015968 -0.012926 0.000133 0.015597 0.043543 0.060106 0.064282 0.089138 0.103389 0.107213 0.108545 0.114556 0.122821 0.126523 0.129595 0.140986 0.145358 0.162422 0.163864 0.168506 0.176759 0.180159 0.186627 0.188064 0.191186 0.197729 0.215619 0.221532 0.237403 0.242117 0.244770 0.250296 0.253138 0.259667 0.262376 0.266458 0.278327 0.286007 0.289854 0.296915 0.303696 0.308188 0.311104 0.318614 0.324939 0.329719 0.337698 0.340052 0.344110 0.360584 0.363748 0.369543 0.374030 0.378331 0.381012 0.392040 0.402750 0.410563 0.418681 0.424050 0.428306 0.449876 0.456547 0.462853 0.472951 0.475884 0.492168 0.517018 0.527875 0.538421 0.543334 0.561854 0.567669 0.580788 0.584808 0.588515 0.602202 0.604541 0.618590 0.621109 0.638499 0.642960 0.663005 0.669375 0.683881 0.706576 0.719015 0.736895 0.772545 0.797524 0.800313 0.808676 0.824243 0.834631 0.840712 0.851142 0.866541 0.880827 0.897083 0.905674 0.921201 0.933216 0.934487 0.962392 0.989913 0.995043 1.010109 1.025980 1.044607 1.063559 1.073074 1.074732 1.080014 1.095479 1.101124 1.128160 1.142218 1.173230 1.181083 1.196612 1.223865 1.305390 1.368107 1.419471 1.450608 1.471550 1.525302 1.732710 5.101560 5.113068 5.120853 5.128287 5.189658 5.214005 7.395176 7.473611 22.272729 22.382251 22.412826 22.475873 22.495771 22.525086 22.539502 22.544533 22.557903 22.596437 22.634804 22.685731 22.735091 31.446167 31.493197 31.521074 31.563013 41.580481 191.646246 191.740559 121.096072 121.096123 29.117108 22.044440 22.044477 22.046165 22.045144 15.957336 15.953330 15.955304 15.957009 15.956558 15.954517 15.952357 15.954456 15.955937 15.955838 15.956122 15.956259 15.955917 18.392725 18.392510 17.452359 17.460790 17.452358 17.460802 17.473456 17.472904 1.808110 2.144014 2.339074 1.933376 2.097001 1.677684 1.880045 1.959733 1.807294 1.614834 1.847172 1.608863 1.704263 1.741566 1.655568 1.692100 1.721147 2.014844 1.389280 1.768110 1.257817 1.771067 1.277626 1.641778 1.304539 1.364730 1.291785 1.455261 1.455658 1.143478 1.009850 1.166936 1.348434 1.300329 1.202950 1.493327 1.541041 2.235867 1.393630 1.869193 1.843376 1.492746 1.416498 1.157287 1.650418 1.895635 1.836505 2.048721 1.950866 2.395664 1.881368 1.507807 1.397383 2.080213 1.976093 1.885862 2.058621 1.985638 2.556771 2.542783 1.583542 1.737938 1.520141 2.288242 1.237965 1.601031 1.319443 1.280441 1.334200 1.395542 1.745117 1.811693 2.161653 0.966808 0.941292 1.074658 1.763604 1.791814 1.293674 1.480144 1.798079 2.101903 1.227208 1.360139 1.324484 1.349298 1.354926 1.424305 1.472439 1.344577 1.466187 1.585639 1.462234 1.497106 1.556042 1.574136 1.549595 2.379340 1.863584 1.774857 1.733935 1.732297 1.777764 1.583950 2.003263 1.605010 1.591709 1.956021 2.293073 1.778270 1.743576 1.880352 2.023163 2.330880 1.980386 1.839727 2.239847 2.160985 2.503918 1.930905 2.812058 1.688011 2.391874 2.439441 2.380803 3.017780 2.681943 3.481613 2.384448 2.582465 2.631628 3.098772 2.471028 2.253296 2.075962 2.040916 2.306161 2.465660 2.616042 2.270057 2.377379 2.513476 2.509041 2.407159 2.468768 2.590475 2.551767 2.610359 2.861910 2.680096 2.664531 2.716459 2.735617 2.890297 2.893522 2.810458 2.869880 2.934702 2.804016 2.759293 2.737733 2.926303 3.047642 2.881846 2.767526 2.813014 2.557847 2.588747 2.679505 2.716861 2.935217 2.765374 2.830952 2.696047 2.633687 2.655519 2.680574 3.088098 3.818698 3.937315 3.319683 3.550984 4.293035 5.195730 13.841677 13.846195 13.881108 13.877860 13.884881 13.875903 29.757464 29.811748 57.407092 57.405292 57.403036 57.400107 57.407455 57.406010 57.393043 57.393554 57.398517 57.392739 57.395866 57.395506 57.381610 80.074055 80.070586 80.070785 80.068736 105.842937 495.213763 495.320790 1.585933656957D+03 PT7201.100S 2017-12-15T03:25:17.000+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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.314068 0.248173 -0.161674 -0.287690 -0.371752 0.030484 0.034797 0.274853 -0.152055 0.397908 -0.282257 0.012577 -0.412394 -0.352475 -0.250260 -0.205676 -0.204350 -0.237587 -0.839922 -0.836647 0.341047 0.277643 0.278427 0.242228 0.242143 0.242756 0.246284 0.290856 0.288993 0.289661 0.293832 0.248006 0.00000 -14.00778 -14.00036 -10.02025 -10.00815 -10.00048 -9.99769 -9.98909 -9.94600 -9.94353 -9.94294 -9.94262 -9.94104 -9.93976 -9.92827 -9.92064 -7.71491 -7.70870 -5.73848 -5.73288 -5.73208 -5.72667 -5.72391 -5.71810 -0.98208 -0.94018 -0.92462 -0.85852 -0.83227 -0.80205 -0.75978 -0.73589 -0.71432 -0.71334 -0.69218 -0.63143 -0.62506 -0.61496 -0.58967 -0.58643 -0.57614 -0.54576 -0.53440 -0.51382 -0.48293 -0.46545 -0.45571 -0.44748 -0.42870 -0.42120 -0.41075 -0.40911 -0.40602 -0.39468 -0.38634 -0.37763 -0.36922 -0.36349 -0.35976 -0.35290 -0.34396 -0.34187 -0.33943 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22733 0.97809 1.00708 1.09034 0.82183 1.79482 1.78899 1.81133 0.21135 0.21193 0.20913 0.65481 0.58423 0.86144 0.51865 0.29485 0.94279 0.74105 1.22734 0.97784 1.00779 1.08109 0.84291 1.79234 1.79240 1.81062 0.21150 0.21202 0.20951 0.62567 0.61946 0.84884 0.40973 0.47677 0.95114 1.13254 0.85913 0.97829 0.86011 1.19435 1.17256 1.00032 0.33159 0.31451 0.36062 1.15915 0.83100 0.82056 0.74662 0.96770 0.96985 1.16091 0.10077 0.08674 0.43405 1.15907 0.83119 0.82428 0.71708 0.98041 0.98101 1.17932 0.09105 0.14177 0.44712 1.15979 0.83024 0.88543 0.77770 0.91682 1.10179 0.89451 -0.12007 0.23896 0.28756 1.15966 0.83044 0.87449 0.72526 1.13194 0.91744 0.90629 0.27288 -0.13359 0.31152 1.17423 0.81406 0.76250 0.18999 0.84801 0.87835 0.87849 -0.01113 -0.01225 0.19958 1.17424 0.81402 0.75314 0.42398 0.91582 0.83234 0.87848 -0.03017 0.12884 0.24192 1.17436 0.81411 0.75986 0.35205 0.82913 0.84018 0.91025 -0.05253 0.07667 -0.09012 1.17438 0.81413 0.76714 0.51317 0.90052 0.78894 0.86569 0.09135 0.08343 0.24732 1.17451 0.81400 0.78796 0.26021 0.89858 0.83881 0.75926 0.19276 0.07483 0.18002 1.17437 0.81405 0.75205 0.55041 0.90888 0.84297 0.86753 0.17597 0.15455 0.16240 1.17439 0.81405 0.75559 0.54563 0.88480 0.85358 0.87608 0.05932 0.19649 0.18642 1.17442 0.81425 0.76680 0.49785 0.82256 0.91534 0.80100 0.16914 0.02461 0.22454 1.17442 0.81414 0.75695 0.53109 0.87788 0.84314 0.88110 -0.00227 0.18389 0.14575 1.17442 0.81414 0.75781 0.52954 0.89944 0.82781 0.87477 0.11905 0.08995 0.11497 1.17443 0.81416 0.75735 0.53873 0.90353 0.83986 0.85690 0.13594 0.15666 0.05600 1.17430 0.81431 0.73052 0.81668 0.92261 0.78638 0.97682 0.16837 0.14753 0.26157 1.17428 0.81432 0.72772 0.83422 0.74715 0.99234 0.95482 0.11514 0.23031 0.23043 0.48348 0.16919 0.51269 0.21378 0.51088 0.21446 0.51431 0.24532 0.51424 0.24565 0.51436 0.24488 0.50581 0.25745 0.50415 0.20243 0.50440 0.20413 0.49039 0.16819 0.50750 0.22794 0.50740 0.22932 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.249956 0.161972 -0.204024 -0.277358 -0.352312 0.027269 0.003666 0.278180 -0.132625 0.386033 -0.246060 0.019056 -0.403186 -0.346355 -0.210517 -0.206089 -0.201897 -0.233574 -0.799075 -0.820720 0.347334 0.273531 0.274660 0.240368 0.240105 0.240756 0.236741 0.293420 0.291476 0.341427 0.264561 0.263279 0.00000 -2.88617187e+00 1.84738703e+00 -2.85865077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3359 4.6956 -0.7266 8.7403 -131.3504 -121.5093 -128.6608 12.9176 -5.0057 -1.4897 -4.1769 5.6642 -1.4873 12.9176 -5.0057 -1.4897 -58.3942 -81.6955 -77.9616 -31.5775 105.0700 -17.7900 1.9462 -6.2624 -35.3858 23.4508 -5534.5134 -3634.2664 -384.3372 -349.2710 -267.8849 -336.5791 59.9732 -160.4729 71.0082 -1470.8176 -1015.5700 -719.4957 46.4649 -23.1139 -196.5712 0 -1591.7388416 7.13E-9 3.365E-5 -3.1054281,4.2111959,-1.1057678,9.6039256,-3.7216329,-1.107556 C01 [X(C13H12N4O1S2)] -2.8861719 1.847387 -0.2858651 @ -0.000020118 0.000029380 -0.000002813 -0.000018188 -0.000014315 0.000022402 0.000038832 -0.000059341 -0.000003954 0.000022969 -0.000008022 0.000046949 -0.000002483 -0.000071490 0.000150935 0.000036900 0.000010744 0.000003962 -0.000005323 -0.000050980 0.000061731 0.000021226 0.000000590 -0.000090853 -0.000053301 -0.000001387 -0.000008731 0.000003062 0.000001140 -0.000010956 -0.000018166 -0.000014339 -0.000004757 -0.000004613 0.000060095 -0.000023616 0.000007722 -0.000009249 -0.000001731 0.000017240 -0.000000288 0.000014158 -0.000031841 0.000116641 -0.000035731 -0.000008590 0.000014533 -0.000025707 -0.000016555 0.000001103 0.000018479 -0.000013312 0.000005032 0.000003247 0.000018565 -0.000013548 -0.000000558 -0.000011138 -0.000037878 -0.000120912 -0.000004052 0.000015460 -0.000074328 0.000010700 -0.000005591 -0.000001346 0.000005693 -0.000009853 -0.000002753 -0.000000651 0.000004267 -0.000000317 -0.000005832 -0.000003174 0.000003632 -0.000007058 0.000002377 0.000003221 -0.000005121 -0.000006169 -0.000002021 0.000002461 0.000000429 -0.000001713 0.000002844 0.000001892 -0.000001260 0.000032657 0.000011347 0.000009006 -0.000005022 0.000022075 0.000036987 0.000010494 0.000008521 0.000039348 292.2952999999998 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000232936 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12N4OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2952999999998 0 1 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13098.inp" -scrdir="/scratch/" chk=000232936-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 000232936 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000239 0.000053 0.068496 0.023033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.627991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.4596718488 240 552 240 79 79 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 0 292.2952999999998 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.966245 0.000000 5.928980 5.135005 0.000000 2.826064 5.219101 4.697972 0.000000 5.275747 2.713411 4.170931 2.505755 0.000000 2.807199 5.975193 3.128815 2.296123 3.621764 0.000000 6.349869 2.776653 2.363171 4.120442 2.400305 3.804531 0.000000 3.971953 4.003279 3.675974 1.395446 1.384274 2.295766 2.738939 0.000000 3.957386 4.597028 2.436610 2.261586 2.456703 1.410236 2.429802 1.404392 0.000000 3.299665 5.673303 6.090876 1.440636 3.116401 3.689915 5.209496 2.531089 3.661798 0.000000 1.804816 6.236303 4.370259 1.427825 3.598564 1.335043 4.550466 2.237224 2.189307 2.587063 0.000000 5.356182 4.161232 1.256047 3.656488 2.916885 2.612216 1.455448 2.495485 1.469676 4.986496 3.633151 0.000000 4.385018 5.513596 6.737354 2.467298 3.302487 4.655112 5.547141 3.152666 4.407115 1.417050 3.679016 5.574300 0.000000 3.386570 6.684609 7.029669 2.471982 4.221743 4.441073 6.272316 3.634676 4.633943 1.414963 3.230231 5.985423 2.461051 0.000000 6.302268 1.844214 3.561121 3.702450 1.404895 4.145699 1.304868 2.352974 2.756389 4.499357 4.523109 2.437535 4.655137 5.578431 0.000000 5.308272 6.406845 8.128129 3.757482 4.491478 5.989434 6.827211 4.501557 5.789948 2.443479 4.912907 6.947967 1.412247 2.833692 5.826128 0.000000 4.511190 7.443762 8.372184 3.758556 5.207601 5.821905 7.430843 4.851688 5.963853 2.439582 4.582544 7.282589 2.829815 1.411465 6.590636 2.448422 0.000000 5.362579 7.320176 8.857768 4.261356 5.320342 6.481913 7.672785 5.204786 6.451923 2.820774 5.281325 7.700231 2.450388 2.452354 6.697705 1.414194 1.414548 0.000000 1.885782 8.841401 5.629510 4.159753 6.305917 2.938483 6.734552 4.922028 4.344552 5.004424 2.769786 5.460011 6.061849 5.195443 7.040676 7.104498 6.374287 7.241603 0.000000 9.096678 1.880971 4.946786 6.538844 4.141452 6.718757 2.951322 5.183743 5.315628 7.249078 7.298711 4.368332 7.210407 8.277122 2.837055 8.206933 9.163344 9.131459 9.656706 0.000000 5.643745 2.783797 5.192795 2.821918 1.023326 4.415591 3.316653 2.121858 3.390173 2.931605 4.132385 3.939481 2.841801 3.960449 2.132067 3.818787 4.714911 4.656505 6.898964 4.502750 0.000000 4.774684 5.042368 6.336576 2.689946 3.017436 4.593832 5.079409 3.003961 4.179014 2.181886 3.846404 5.189771 1.095824 3.450687 4.217329 2.183447 3.924758 3.445746 6.256419 6.661377 2.667246 0.000000 3.053729 7.083984 6.863488 2.694760 4.592131 4.207830 6.375526 3.832254 4.583044 2.177458 3.065447 5.929254 3.449258 1.094456 5.844337 3.928063 2.184657 3.448243 4.714099 8.543873 4.504862 4.349296 0.000000 6.236321 6.632808 8.763260 4.637417 5.040078 6.811060 7.330724 5.224243 6.517158 3.435299 5.805833 7.575376 2.172951 3.928703 6.274047 1.095034 3.442098 2.180721 7.986745 8.441769 4.299483 2.510176 5.023079 0.000000 5.005688 8.331096 9.161845 4.639792 6.139797 6.550195 8.305378 5.752945 6.789983 3.430919 5.307460 8.113396 3.924718 2.171045 7.494428 3.441398 1.094907 2.180045 6.811539 10.033027 5.658309 5.019549 2.511443 4.348397 0.000000 6.322206 8.136247 9.940228 5.356290 6.310362 7.571250 8.688414 6.277762 7.541289 3.915708 6.356462 8.772201 3.441867 3.443172 7.662542 2.179326 2.179800 1.094935 8.206631 9.983137 5.573313 4.350545 4.352811 2.512763 2.511907 0.000000 2.420733 9.894217 6.698560 5.053793 7.315529 4.031894 7.832267 5.937464 5.434010 5.713169 3.729522 6.559994 6.747852 5.727200 8.108500 7.659941 6.770029 7.671129 1.100645 10.749006 7.848346 7.015997 5.209468 8.538208 7.085553 8.560835 0.000000 2.475725 8.682059 5.188347 4.313806 6.255329 2.789122 6.453590 4.894413 4.156068 5.297667 2.919210 5.132441 6.479277 5.428006 6.865972 7.573596 6.692912 7.668049 1.098178 9.376518 6.918621 6.697309 4.792282 8.508262 7.081584 8.660420 1.817730 0.000000 2.475433 8.666897 5.223698 4.294876 6.235300 2.822774 6.456128 4.875383 4.161630 5.260886 2.932289 5.148739 6.148081 5.713536 6.856588 7.279879 6.907852 7.614308 1.098185 9.380780 6.898970 6.151031 5.391552 8.068079 7.471068 8.603186 1.817740 1.797936 0.000000 8.553520 2.424492 3.932302 6.180249 3.989554 6.012227 2.217152 4.787265 4.646756 7.080118 6.749915 3.513160 7.189978 8.128027 2.586531 8.318012 9.145137 9.230470 8.931402 1.105215 4.582920 6.634033 8.300884 8.645278 10.015293 10.154971 10.031245 8.606027 8.614282 0.000000 9.727692 2.462348 5.553840 7.169453 4.783030 7.368620 3.665332 5.841549 5.984167 7.837736 7.939740 5.033709 7.877639 8.742021 3.542608 8.809589 9.597801 9.627425 10.295811 1.098731 5.071202 7.435071 8.943437 9.079687 10.396015 10.446653 11.383865 9.930364 10.100102 1.818495 0.000000 9.775281 2.459739 5.582606 7.212069 4.811583 7.413661 3.684379 5.873590 6.019553 7.877184 7.989193 5.063247 7.674880 8.989834 3.564747 8.631440 9.822454 9.660607 10.330519 1.098861 5.109382 7.009448 9.342482 8.741634 10.739812 10.477681 11.420190 10.123262 9.967554 1.818452 1.817652 0.000000 C13H12N4OS2 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 0 292.2952999999998 AuxInfo=1/0/N:20,19,18,16,17,13,14,10,9,8,12,15,11,6,5,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1/rA:32SSO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s8;s4;s1s4s6;s3s7s9;s10;s10;s2s5s7;s13;s14;s16s17;s1;s2;s5;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717935 0.2051533 0.1368500 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= 58424 LenC2= 9923 LenP2D= 31061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.86D-04 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= 228 228 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1591.27979171303 -1589.58519798525 1.694593727773 -1590.98766589925 -1.402467914000 -1591.71999621230 -0.732330313049 -1591.71740747202 0.002588740284 -1591.71435768341 0.003049788609 -1591.73818149857 -0.023823815162 -1591.73868269466 -0.000501196084 -1591.73873253313 -0.000049838475 -1591.73874495918 -0.000012426053 -1591.73888302387 -0.000138064683 -1591.73888449321 -0.000001469338 -1591.73888329900 0.000001194206 -1591.73888550647 -0.000002207471 -1591.73888563976 -0.000000133291 -1591.73888564844 -0.000000008681 -1591.73888564860 -0.000000000160 -1591.73888564869 -0.000000000085 -1591.73888564871 -0.000000000019 -1591.73888565 19 1.585933238818e+03 -7.175171857199e+03 2.282040060883e+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= 760000000 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= 1.28D-14 1.01D-09 XBig12= 6.13D+02 1.48D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 2.57D+02 3.23D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 2.33D+00 2.03D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 2.24D-03 5.32D-03. 81 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 5.87D-07 1.10D-04. 22 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 6.28D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.15D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.893 0.742 254.782 11.867 -5.689 110.856 481.503 44.713 550.250 39.662 -19.524 201.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3244.200S 2017-12-15T03:39:01.000+01:00 -88.11383 -88.10750 -18.72583 -14.09508 -14.08644 -14.00778 -14.00038 -10.02026 -10.00815 -10.00049 -9.99770 -9.98909 -9.94601 -9.94354 -9.94295 -9.94263 -9.94105 -9.93977 -9.92827 -9.92064 -7.71491 -7.70870 -5.73848 -5.73289 -5.73208 -5.72667 -5.72392 -5.71809 -0.98208 -0.94019 -0.92462 -0.85852 -0.83227 -0.80207 -0.75978 -0.73589 -0.71432 -0.71333 -0.69218 -0.63144 -0.62506 -0.61496 -0.58967 -0.58644 -0.57615 -0.54576 -0.53442 -0.51383 -0.48295 -0.46545 -0.45571 -0.44748 -0.42870 -0.42120 -0.41074 -0.40911 -0.40602 -0.39469 -0.38634 -0.37763 -0.36922 -0.36349 -0.35976 -0.35290 -0.34396 -0.34187 -0.33944 -0.31266 -0.30578 -0.28912 -0.28348 -0.26287 -0.24848 -0.23705 -0.23523 -0.23035 -0.21540 -0.19224 -0.18849 -0.08102 -0.07546 -0.06242 -0.03990 -0.02001 -0.01597 -0.01293 0.00013 0.01560 0.04353 0.06010 0.06425 0.08914 0.10338 0.10722 0.10855 0.11455 0.12282 0.12652 0.12960 0.14098 0.14537 0.16242 0.16382 0.16850 0.17676 0.18013 0.18661 0.18804 0.19120 0.19772 0.21562 0.22152 0.23740 0.24208 0.24476 0.25027 0.25315 0.25965 0.26236 0.26643 0.27830 0.28594 0.28991 0.29693 0.30374 0.30818 0.31110 0.31864 0.32492 0.32972 0.33770 0.34005 0.34411 0.36062 0.36372 0.36957 0.37400 0.37833 0.38099 0.39200 0.40274 0.41058 0.41870 0.42409 0.42831 0.44986 0.45654 0.46285 0.47295 0.47590 0.49217 0.51699 0.52786 0.53842 0.54330 0.56185 0.56768 0.58080 0.58479 0.58852 0.60225 0.60456 0.61860 0.62110 0.63851 0.64296 0.66302 0.66934 0.68388 0.70659 0.71901 0.73688 0.77254 0.79748 0.80029 0.80867 0.82421 0.83461 0.84069 0.85108 0.86652 0.88082 0.89707 0.90567 0.92118 0.93318 0.93445 0.96234 0.98989 0.99506 1.01009 1.02598 1.04462 1.06359 1.07307 1.07472 1.08000 1.09547 1.10123 1.12815 1.14216 1.17324 1.18108 1.19661 1.22384 1.30538 1.36807 1.41943 1.45061 1.47157 1.52530 1.73279 5.10154 5.11307 5.12086 5.12828 5.18966 5.21400 7.39518 7.47362 22.27272 22.38225 22.41282 22.47587 22.49576 22.52508 22.53950 22.54452 22.55790 22.59643 22.63479 22.68573 22.73508 31.44616 31.49320 31.52106 31.56301 41.58048 191.64625 191.74056 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.249762 0.161937 -0.204102 -0.277608 -0.352386 0.027369 0.003684 0.278419 -0.132690 0.385947 -0.245984 0.019259 -0.403040 -0.346303 -0.210492 -0.206061 -0.201859 -0.233621 -0.799050 -0.820787 0.347322 0.273472 0.274631 0.240350 0.240100 0.240774 0.236739 0.293421 0.291475 0.341454 0.264575 0.263291 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 18 19 20 S S O N N N N C C C C C C C C C C C C C 0.249762 0.161937 -0.204102 -0.277608 -0.005064 0.027369 0.003684 0.278419 -0.132690 0.385947 -0.245984 0.019259 -0.129568 -0.071672 -0.210492 0.034290 0.038241 0.007153 0.022585 0.048533 0.00000 -1.87012122e+00 -2.88507670e+00 -6.23505550e-02 2.86892942e+02 7.41509183e-01 2.54781570e+02 1.18672902e+01 -5.68900583e+00 1.10856073e+02 -5.4712 -0.0027 -0.0023 -0.0023 0.7925 6.6845 35.7132 41.2662 44.5084 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 35.7110 41.2359 44.4887 50.6174 57.9268 82.9485 108.4354 118.2096 136.5790 144.8451 163.5883 165.4707 204.2108 214.5446 234.2175 273.1056 290.5244 326.1344 359.7131 377.8831 407.9038 411.7208 467.6635 508.6882 532.7064 540.9463 608.5059 616.9681 626.5182 638.1147 648.8570 655.9914 659.6520 670.4594 700.7984 710.4112 759.8142 768.2428 785.8471 851.4177 907.8584 929.5367 954.7493 970.7475 980.2809 987.0307 988.3207 989.3998 1002.4447 1004.2418 1016.3480 1025.6801 1081.2341 1100.0722 1153.9077 1176.4354 1181.0927 1185.6730 1269.5836 1316.3682 1330.2264 1335.0557 1344.5990 1359.1402 1380.2799 1408.6896 1432.6392 1444.4382 1449.0824 1453.3545 1472.0162 1484.4001 1516.1251 1529.0542 1584.8230 1597.4301 1608.9807 1639.0695 2984.3621 3029.9507 3116.2013 3135.4479 3142.7772 3153.7483 3157.9535 3159.0116 3163.9177 3165.3890 3176.1876 3516.9068 4.7541 5.5908 3.8187 3.7187 4.9876 4.7927 4.0466 1.5320 2.8353 1.2951 5.1039 4.3956 5.1113 4.4513 4.7217 8.4692 8.3169 9.7350 7.7753 8.0513 2.9281 7.7479 6.5265 4.5325 11.1048 1.2153 7.0190 8.5963 8.1867 12.3319 7.5177 8.0367 8.9855 7.8927 2.8052 3.9530 2.6003 9.9522 3.4526 1.2388 6.8115 1.5021 8.6125 5.2149 1.3992 1.3077 1.1803 3.5901 1.3300 1.2964 1.3120 2.1062 1.6031 4.4259 4.0911 1.0680 4.0939 1.2564 6.4198 1.3898 3.5300 1.1296 1.2367 3.6553 8.0458 4.9627 1.0514 2.2540 1.0499 1.1016 1.0564 2.5110 4.4465 6.4804 8.5254 7.2532 6.1303 12.0211 1.0347 1.0277 1.0958 1.0867 1.0884 1.0928 1.1072 1.1050 1.0967 1.1063 1.1017 1.0788 0.0036 0.0056 0.0045 0.0056 0.0099 0.0194 0.0280 0.0126 0.0312 0.0160 0.0805 0.0709 0.1256 0.1207 0.1526 0.3722 0.4136 0.6101 0.5928 0.6774 0.2870 0.7738 0.8410 0.6910 1.8567 0.2095 1.5313 1.9279 1.8933 2.9586 1.8648 2.0376 2.3037 2.0904 0.8117 1.1754 0.8845 3.4607 1.2562 0.5291 3.3077 0.7647 4.6255 2.8954 0.7922 0.7506 0.6792 2.0706 0.7874 0.7703 0.7985 1.3055 1.1042 3.1557 3.2095 0.8709 3.3648 1.0407 6.0967 1.4189 3.6802 1.1862 1.3173 3.9784 9.0314 5.8023 1.2714 2.7707 1.2989 1.3710 1.3486 3.2599 6.0220 8.9269 12.6162 10.9049 9.3504 19.0279 5.4296 5.5588 6.2694 6.2943 6.3338 6.4037 6.5057 6.4970 6.4681 6.5307 6.5480 7.8615 3.9420 0.1418 2.3419 0.0044 0.6603 7.6832 1.0961 1.8757 0.0357 1.0053 0.3680 10.4276 5.1661 2.2912 2.8063 3.2534 0.4839 0.9433 12.5216 6.7053 0.9123 5.2238 13.3592 3.4901 1.4771 84.1348 1.5970 0.6933 7.5711 5.7622 6.5575 18.2585 8.4945 2.9731 22.8259 48.3015 23.4803 8.5425 13.5302 1.1341 37.5672 7.9175 15.3319 9.9751 1.8020 4.2060 5.4867 1.7373 0.2514 8.1462 48.4221 5.7799 8.5388 75.9444 260.1959 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