Gaussian 09 GINC-KIMIK2022 CBGUSER 000246477 EM64L-G09RevD.01 25-Jan-2018 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 288.3065999999998 0 1 AuxInfo=1/0/N:19,20,18,16,17,13,14,7,11,9,8,10,12,15,4,5,6,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34SSNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s5s8;s3s4;s1s6s8;s9;s9;s2s5s6;s13;s14;s16s17;s1;s2;s7;s7;s11;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24796.inp" -scrdir="/scratch/" chk=000246477.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246477 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 R36 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 11 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 12 19 15 20 7 8 11 10 11 10 15 12 15 9 21 22 10 12 13 14 23 16 24 17 25 18 26 18 27 28 29 30 31 32 33 34 1.7504 1.8013 1.7582 1.801 1.472 1.4011 1.4088 1.3996 1.3515 1.3717 1.3466 1.3422 1.3882 1.5132 1.1189 1.1201 1.4648 1.4101 1.401 1.4034 1.0846 1.3983 1.0894 1.3971 1.0887 1.3979 1.0897 1.3988 1.0892 1.0887 1.0972 1.0985 1.0996 1.0975 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 12 15 7 7 8 10 10 12 3 3 3 9 9 21 3 3 10 7 7 13 4 4 5 3 3 4 1 1 6 9 9 16 9 9 17 2 2 5 13 13 18 14 14 18 16 16 17 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 5 6 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 11 11 11 15 15 9 21 22 21 22 22 10 12 12 13 14 14 5 8 8 4 23 23 6 8 8 16 24 24 17 25 25 5 6 6 18 26 26 18 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 104.9448 104.1767 127.3638 125.813 106.6248 105.9162 114.7525 118.1012 113.5024 108.754 108.7208 108.9502 110.8363 105.7706 105.4775 137.2344 117.2799 121.5769 118.5701 119.8226 128.7944 109.1919 122.0126 112.7723 122.7689 124.4484 119.0049 120.4868 120.5082 119.9334 120.6522 119.4109 119.9652 120.4423 119.5915 114.7601 117.8944 127.3455 120.2624 119.7066 120.0309 120.2056 119.8236 119.9704 119.8101 120.1015 120.0881 107.9799 111.7191 111.5689 109.1501 108.991 107.3849 111.9674 107.5269 111.9429 108.8688 107.6152 108.8496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 20 20 15 15 15 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 15 15 10 10 15 15 12 12 3 3 21 21 22 22 3 3 12 12 3 3 10 10 7 7 14 14 7 7 13 13 9 9 24 24 9 9 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 12 19 19 19 15 15 20 20 20 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 10 10 15 15 12 12 15 15 9 9 9 9 9 9 10 10 10 10 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 6 8 29 30 31 5 6 32 33 34 9 21 22 9 21 22 10 12 10 12 4 23 4 23 5 8 3 23 4 8 2 6 1 8 2 5 13 14 13 14 13 14 4 5 4 5 1 6 1 6 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 3.6685 -176.4357 -178.352 61.6139 -58.6046 -179.3981 0.6683 -60.4411 -179.9848 60.5097 -78.754 159.8045 45.0885 95.4314 -26.0101 -140.7261 176.2497 -4.8783 1.1683 -179.9597 -176.568 4.5564 -1.3885 179.7359 -179.8044 -0.1758 0.9629 179.8164 179.6858 0.0995 179.9951 -0.0787 179.8019 -0.0939 -179.9984 0.0775 -36.6529 145.3547 84.6788 -93.3136 -159.3355 22.6721 -0.6424 179.0162 -179.7807 -0.122 1.4454 -178.6603 -179.7777 0.1165 -178.1532 2.5273 -0.1855 -179.505 177.971 -2.4091 -0.0576 179.5623 0.3191 -179.5631 179.647 -0.2351 0.1688 179.9252 -179.4543 0.3021 -0.2081 179.9825 179.6737 -0.1357 -0.0364 179.773 -179.7925 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10677 LenP2D= 33410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.15D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00354 0.00357 0.00489 0.00942 0.01028 0.01257 0.01482 0.01583 0.01672 0.01840 0.02027 0.02068 0.02088 0.02094 0.02106 0.02111 0.02114 0.02115 0.02121 0.02141 0.02316 0.03796 0.04563 0.04880 0.04988 0.06425 0.09898 0.10027 0.10414 0.10415 0.10437 0.11438 0.13572 0.15967 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16013 0.16025 0.16167 0.20320 0.21990 0.22001 0.22348 0.23132 0.23840 0.24305 0.24654 0.24938 0.24989 0.24997 0.25015 0.25048 0.25336 0.25478 0.26027 0.26352 0.29456 0.30195 0.31604 0.31637 0.31968 0.33729 0.33809 0.33860 0.33949 0.33965 0.33978 0.34388 0.34848 0.34890 0.34911 0.34964 0.34996 0.35423 0.36053 0.41611 0.41662 0.41848 0.42823 0.43755 0.45249 0.45660 0.45806 0.45878 0.46117 0.47191 0.49619 0.52972 0.53846 0.55606 RFO step: Lambda=-9.55856215D-08. 1 2 0.00077841 0.00000061 0.00000025 0.00000010 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 R35 R36 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 A56 A57 A58 A59 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 3.44889 3.55125 3.44294 3.55085 2.78498 2.65352 2.64667 2.65683 2.53838 2.57453 2.56219 2.56052 2.60064 2.89237 2.09262 2.08769 2.73011 2.67508 2.67480 2.67694 2.05828 2.67104 2.07099 2.66838 2.07382 2.67096 2.07041 2.67278 2.07045 2.07026 2.08053 2.07618 2.07548 2.07688 2.08175 2.07712 1.75350 1.76457 2.25042 2.18460 1.84592 1.81847 1.98944 2.07458 1.99744 1.85669 1.90218 1.91551 1.92319 1.86315 1.84011 2.38715 2.05511 2.12490 2.07634 2.08126 2.20809 1.92465 2.15040 1.99560 2.11606 2.17153 2.07886 2.12803 2.07627 2.09898 2.09678 2.08736 2.10347 2.09032 2.08937 1.99642 2.06645 2.22031 2.09966 2.08861 2.09491 2.09546 2.09171 2.09598 2.08749 2.09781 2.09786 1.83607 1.91529 1.90998 1.93990 1.93949 1.92122 1.92168 1.83611 1.92141 1.93108 1.92145 1.93060 0.03277 -3.10235 -3.12989 1.06504 -1.04485 -3.13469 0.01168 -1.05594 -3.13709 1.06566 -1.34697 2.81796 0.81501 1.71207 -0.40619 -2.40914 3.07789 -0.11049 0.00640 3.10120 -3.08133 0.06271 -0.00644 3.13760 -3.13108 0.00098 0.00338 -3.14075 3.12474 -0.00617 3.13591 -0.01096 -3.12825 0.00707 -3.13630 0.01075 -0.45258 2.72907 1.63301 -1.46853 -2.60329 0.57836 -0.00476 3.12767 -3.11015 0.02228 0.02252 -3.11261 3.11315 -0.02199 -3.09688 0.05684 0.00455 -3.12492 3.09278 -0.05770 -0.00977 3.12293 0.00324 -3.13535 3.13278 -0.00581 0.00720 3.13922 -3.12551 0.00651 -0.00587 -3.14059 3.13271 -0.00200 0.00067 3.13539 -3.13133 0.00339 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00008 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 -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 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00014 0.00014 -0.00011 0.00002 0.00002 0.00001 0.00005 0.00002 0.00003 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 -0.00006 0.00005 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-0.00012 -0.00008 0.00021 -0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00005 -0.00005 0.00003 -0.00003 0.00004 -0.00009 0.00007 -0.00008 0.00002 0.00006 0.00001 0.00036 -0.00100 0.00012 0.00007 0.00009 0.00087 0.00036 0.00013 0.00012 0.00010 -0.00161 -0.00195 -0.00185 -0.00099 -0.00133 -0.00123 0.00028 0.00164 -0.00026 0.00110 -0.00040 -0.00015 0.00010 0.00035 -0.00046 -0.00028 0.00011 -0.00015 0.00055 0.00034 -0.00031 0.00025 -0.00093 0.00039 -0.00005 -0.00063 0.00080 0.00057 0.00111 0.00089 0.00105 0.00083 0.00034 0.00052 -0.00071 -0.00054 0.00002 -0.00134 0.00150 0.00014 -0.00019 -0.00008 0.00003 0.00015 0.00021 0.00019 -0.00001 -0.00003 -0.00003 0.00000 -0.00014 -0.00011 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00005 0.00004 3.44914 3.55101 3.44308 3.55066 2.78504 2.65342 2.64669 2.65686 2.53843 2.57465 2.56204 2.56033 2.60069 2.89229 2.09266 2.08773 2.73018 2.67494 2.67471 2.67688 2.05825 2.67096 2.07095 2.66831 2.07376 2.67086 2.07038 2.67268 2.07042 2.07022 2.08051 2.07613 2.07546 2.07684 2.08173 2.07707 1.75360 1.76466 2.25037 2.18470 1.84590 1.81843 1.98946 2.07442 1.99742 1.85683 1.90205 1.91571 1.92309 1.86305 1.84016 2.38720 2.05506 2.12497 2.07626 2.08127 2.20822 1.92463 2.15029 1.99564 2.11610 2.17144 2.07874 2.12795 2.07648 2.09898 2.09683 2.08731 2.10345 2.09034 2.08936 1.99641 2.06638 2.22039 2.09967 2.08860 2.09491 2.09547 2.09169 2.09599 2.08749 2.09780 2.09787 1.83613 1.91524 1.90993 1.93993 1.93946 1.92126 1.92159 1.83619 1.92134 1.93110 1.92152 1.93061 0.03313 -3.10335 -3.12977 1.06512 -1.04476 -3.13382 0.01204 -1.05580 -3.13697 1.06576 -1.34858 2.81601 0.81316 1.71108 -0.40752 -2.41036 3.07817 -0.10886 0.00614 3.10230 -3.08174 0.06255 -0.00634 3.13795 -3.13154 0.00071 0.00349 -3.14090 3.12529 -0.00583 3.13560 -0.01071 -3.12918 0.00746 -3.13635 0.01012 -0.45179 2.72964 1.63412 -1.46764 -2.60224 0.57919 -0.00443 3.12819 -3.11087 0.02175 0.02254 -3.11395 3.11465 -0.02185 -3.09707 0.05676 0.00458 -3.12477 3.09299 -0.05752 -0.00979 3.12289 0.00322 -3.13535 3.13264 -0.00593 0.00719 3.13917 -3.12550 0.00649 -0.00587 -3.14057 3.13269 -0.00202 0.00069 3.13539 -3.13128 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.003452 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929492e-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 R35 R36 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 11 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 12 19 15 20 7 8 11 10 11 10 15 12 15 9 21 22 10 12 13 14 23 16 24 17 25 18 26 18 27 28 29 30 31 32 33 34 1.8251 1.8792 1.8219 1.879 1.4737 1.4042 1.4006 1.4059 1.3433 1.3624 1.3559 1.355 1.3762 1.5306 1.1074 1.1048 1.4447 1.4156 1.4154 1.4166 1.0892 1.4135 1.0959 1.412 1.0974 1.4134 1.0956 1.4144 1.0956 1.0955 1.101 1.0987 1.0983 1.099 1.1016 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 A56 A57 A58 A59 12 15 7 7 8 10 10 12 3 3 3 9 9 21 3 3 10 7 7 13 4 4 5 3 3 4 1 1 6 9 9 16 9 9 17 2 2 5 13 13 18 14 14 18 16 16 17 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 4 5 6 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 11 11 11 15 15 9 21 22 21 22 22 10 12 12 13 14 14 5 8 8 4 23 23 6 8 8 16 24 24 17 25 25 5 6 6 18 26 26 18 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 100.4682 101.1023 128.9396 125.1681 105.7633 104.1905 113.9863 118.8646 114.4447 106.3803 108.987 109.7508 110.1905 106.7507 105.4307 136.7734 117.749 121.7478 118.9654 119.2475 126.5141 110.2744 123.2091 114.3395 121.2411 124.4192 119.1099 121.9274 118.9617 120.263 120.1368 119.5967 120.5198 119.7663 119.7119 114.3863 118.3988 127.2142 120.3018 119.6683 120.0296 120.0608 119.8461 120.0908 119.6045 120.1957 120.1987 105.1993 109.738 109.434 111.148 111.1245 110.078 110.1041 105.2015 110.0888 110.6429 110.0912 110.6152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 12 20 20 15 15 15 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 15 15 10 10 15 15 12 12 3 3 21 21 22 22 3 3 12 12 3 3 10 10 7 7 14 14 7 7 13 13 9 9 24 24 9 9 25 25 13 13 26 26 14 14 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 12 12 19 19 19 15 15 20 20 20 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 10 10 15 15 12 12 15 15 9 9 9 9 9 9 10 10 10 10 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 6 8 29 30 31 5 6 32 33 34 9 21 22 9 21 22 10 12 10 12 4 23 4 23 5 8 3 23 4 8 2 6 1 8 2 5 13 14 13 14 13 14 4 5 4 5 1 6 1 6 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 1.8778 -177.7516 -179.3294 61.0224 -59.8652 -179.6044 0.6694 -60.5006 -179.7418 61.0578 -77.1756 161.4571 46.6967 98.0944 -23.2729 -138.0333 176.3501 -6.3308 0.3666 177.6857 -176.5474 3.5927 -0.3687 179.7714 -179.3975 0.0564 0.1935 -179.9518 179.0342 -0.3535 179.6745 -0.6279 -179.2353 0.4052 -179.6969 0.6162 -25.931 156.3641 93.5644 -84.1406 -149.1574 33.1376 -0.273 179.2024 -178.1986 1.2768 1.2904 -178.3395 178.3701 -1.2597 -177.4379 3.2567 0.2607 -179.0446 177.2032 -3.3062 -0.56 178.9305 0.1859 -179.6423 179.495 -0.3332 0.4125 179.8639 -179.0783 0.3731 -0.3362 -179.9423 179.4913 -0.1148 0.0383 179.6444 -179.4117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 288.3065999999998 AuxInfo=1/0/N:19,20,18,16,17,13,14,7,11,9,8,10,12,15,4,5,6,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34SSNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s5s8;s3s4;s1s6s8;s9;s9;s2s5s6;s13;s14;s16s17;s1;s2;s7;s7;s11;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361457 0.000000 3.373177 5.825548 0.000000 5.079038 5.122861 2.298980 0.000000 4.589670 2.624418 3.591628 2.499150 0.000000 2.672796 2.702236 3.765258 4.148819 2.451234 0.000000 3.317671 7.019636 1.471990 3.708077 4.982749 4.654694 0.000000 2.748923 4.470147 1.401106 2.334991 2.481349 2.389913 2.575481 0.000000 3.575599 7.527445 2.496623 4.517992 5.646576 5.131550 1.513217 3.335109 0.000000 4.088421 3.890870 2.281227 1.399572 1.371651 2.766683 3.724027 1.464768 4.476488 0.000000 4.714726 6.084491 1.408794 1.351527 3.539179 4.550228 2.564821 2.253278 3.455387 2.196105 0.000000 1.750372 3.947004 2.617692 3.638908 2.839619 1.342248 3.337608 1.410091 3.864652 2.455046 3.658676 0.000000 4.461852 7.583559 2.948261 4.379152 5.620357 5.487145 2.544170 3.699275 1.400980 4.500919 3.469989 4.384409 0.000000 3.678310 8.334594 3.709323 5.851809 6.732802 5.778312 2.508072 4.366128 1.403369 5.657584 4.804092 4.531427 2.426465 0.000000 3.960515 1.758156 4.072746 3.641763 1.346596 1.388238 5.267135 2.712019 5.830565 2.289426 4.434127 2.341844 5.958449 6.701145 0.000000 5.263519 8.428874 4.315108 5.630760 6.681972 6.391279 3.822478 4.910783 2.423405 5.689429 4.819325 5.387944 1.398265 2.796633 6.915404 0.000000 4.623066 9.111768 4.865795 6.836336 7.640877 6.645319 3.798180 5.431039 2.424892 6.641158 5.850663 5.510535 2.797941 1.397144 7.565700 2.419673 0.000000 5.336765 9.157018 5.112497 6.745809 7.621040 6.922370 4.314273 5.661599 2.801839 6.657495 5.860013 5.885714 2.424730 2.423858 7.663741 1.397883 1.398795 0.000000 1.801274 5.190830 5.060515 6.451197 5.323162 2.922613 5.117552 4.160931 5.284059 5.248534 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5.285650 2.704999 5.871110 2.279528 4.403953 2.351639 5.819123 6.928372 0.000000 5.241736 8.383545 4.344914 5.689212 6.632166 6.308669 3.868152 4.884065 2.453136 5.669716 4.911456 5.322101 1.413451 2.819943 6.835977 0.000000 4.904608 9.435062 4.959227 6.948862 7.831204 6.921412 3.846023 5.603492 2.456049 6.787765 5.920595 5.747033 2.825313 1.412046 7.805683 2.444039 0.000000 5.470039 9.320028 5.185826 6.846276 7.715045 7.040587 4.369419 5.751854 2.839939 6.740958 5.951297 5.988540 2.451847 2.448503 7.768124 1.413409 1.414376 0.000000 1.879238 5.160006 5.152894 6.496247 5.314097 2.903088 5.285749 4.218228 5.460637 5.256756 6.381769 2.847583 6.018378 5.641020 4.254933 6.680330 6.348046 6.837561 0.000000 5.162064 1.879030 6.630893 6.487620 4.123806 2.908126 7.596782 5.228762 7.989567 5.126250 7.197743 4.239119 7.989754 8.753848 2.858080 8.752816 9.460399 9.462787 4.211467 0.000000 4.454081 7.925254 2.078140 3.942119 5.627917 5.640368 1.107365 3.412197 2.171278 4.293810 2.631916 4.352725 3.116282 3.011786 6.106170 4.357327 4.282227 4.831296 6.321087 8.544760 0.000000 2.853644 7.138590 2.109944 4.364415 5.276785 4.568326 1.104757 2.845031 2.174942 4.131360 3.339103 3.231671 3.424148 2.684791 5.362579 4.596960 4.077454 4.861999 4.692551 7.417483 1.775364 0.000000 5.625520 7.164044 2.174914 2.155147 4.519268 5.602521 2.828339 3.273898 3.698938 3.228157 1.089196 4.663081 3.748416 4.986356 5.483990 5.049717 6.025146 6.055108 7.316107 8.286252 2.479648 3.713904 0.000000 4.663343 6.890384 2.613098 3.536608 4.762526 5.026250 2.794235 3.202875 2.182234 3.694597 2.860381 4.072319 1.095919 3.439817 5.255443 2.174623 3.921159 3.440978 6.235411 7.620781 3.277887 3.765099 3.129749 0.000000 3.940323 8.977888 4.114829 6.384317 7.307399 6.286431 2.730910 4.855893 2.180504 6.190684 5.251775 4.981704 3.438535 1.097419 7.260396 3.917277 2.175844 3.440866 5.567131 8.986810 3.093307 2.468499 5.384754 4.348822 0.000000 6.017399 8.526271 4.987048 5.954225 6.835346 6.725158 4.746905 5.416842 3.442765 5.984978 5.349210 5.889754 2.175144 3.915524 7.099416 1.095612 3.438410 2.178996 7.333800 8.984737 5.207310 5.549523 5.478003 2.497027 5.012827 0.000000 5.487579 10.295555 5.918607 7.984864 8.806276 7.721982 4.714451 6.538434 3.446211 7.783325 6.931813 6.560622 3.920924 2.175817 8.696896 3.438688 1.095637 2.180545 6.787364 10.179454 5.095198 4.772573 7.015642 5.016757 2.501248 4.346587 0.000000 6.368625 10.108593 6.253928 7.825066 8.622327 7.912297 5.464869 6.763776 3.935472 7.710604 6.977490 6.934866 3.444751 3.442093 8.637679 2.180714 2.181618 1.095536 7.587650 10.184979 5.902902 5.936704 7.059969 4.344784 4.346149 2.512712 2.514754 0.000000 2.414238 6.229266 5.862114 7.417288 6.385886 3.995022 5.746343 5.094814 5.797654 6.240143 7.168833 3.796113 6.465520 5.707167 5.353284 6.997727 6.309516 6.932514 1.100967 5.150302 6.751331 5.045134 8.035154 6.842086 5.507515 7.715385 6.574390 7.610644 0.000000 2.476520 4.777210 5.415249 6.538893 5.167460 2.812135 5.706738 4.383548 6.132243 5.260724 6.550059 3.026243 6.736723 6.420593 4.048420 7.533131 7.256761 7.777221 1.098665 3.772803 6.677875 5.058062 7.517358 6.841895 6.271785 8.182079 7.723837 8.578912 1.814382 0.000000 2.472092 4.724833 5.444631 6.568217 5.161891 2.766523 5.717975 4.388284 5.716204 5.270344 6.587712 3.010715 6.023830 5.982716 4.017418 6.561024 6.529393 6.804615 1.098297 3.669810 6.800961 5.303872 7.564463 6.167439 6.091734 7.073997 7.020493 7.472850 1.813824 1.800503 0.000000 4.746968 2.481596 6.482084 6.558966 4.333226 2.795578 7.354047 5.114690 7.871153 5.185805 7.155041 4.021764 8.065636 8.556677 3.040407 8.908792 9.360452 9.526632 3.684573 1.099039 8.283253 7.029050 8.234851 7.779314 8.657536 9.267058 10.026421 10.302481 4.584009 3.016124 3.400464 0.000000 6.232457 2.414511 7.696014 7.405550 4.973280 4.000965 8.691249 6.291981 9.073944 6.082645 8.197644 5.338209 9.028117 9.835013 3.804150 9.749192 10.505855 10.468444 5.152111 1.101617 9.630420 8.515292 9.282221 8.630365 10.073813 9.924406 11.212681 11.151963 6.012878 4.669442 4.571177 1.809726 0.000000 4.774522 2.481474 6.487092 6.562507 4.333714 2.812835 7.342340 5.114528 7.532483 5.186001 7.160150 4.033875 7.458581 8.218475 3.045365 8.083487 8.794972 8.734702 3.765504 1.099163 8.354449 7.195392 8.241370 7.168255 8.515788 8.283753 9.484476 9.386745 4.656783 3.604605 2.996473 1.801665 1.809524 0.000000 0.4770426 0.1777596 0.1509199 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= 230 231 231 231 232 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10628 LenP2D= 33180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.02D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1555.50383623406 -1555.48580422710 0.018032006960 -1555.71010701048 -0.224302783380 -1555.73254207030 -0.022435059818 -1555.81867522408 -0.086133153783 -1555.82381693537 -0.005141711291 -1555.82465377384 -0.000836838472 -1555.82488212194 -0.000228348096 -1555.82490182272 -0.000019700783 -1555.82484746449 0.000054358230 -1555.82484699338 0.000000471115 -1555.82484792617 -0.000000932787 -1555.82484820530 -0.000000279131 -1555.82484829089 -0.000000085590 -1555.82484829345 -0.000000002565 -1555.82484829373 -0.000000000277 -1555.82484829374 -0.000000000010 -1555.82484829377 -0.000000000032 -1555.82484829 18 1.550720376445e+03 -7.147520564359e+03 2.296442528332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91333748e+00 2.16669765e+00 8.46754747e-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 33 34 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037120976 0.007248191 0.016865649 -0.025165954 -0.024396917 -0.013132399 0.002003213 -0.005535473 0.001681021 0.001271427 -0.007068281 -0.000808024 0.009085518 -0.013060305 0.003436806 -0.012607784 -0.006182783 -0.006473617 -0.000268407 0.000256252 0.015042318 -0.009363810 -0.019218261 -0.005848208 -0.004333947 0.001768488 0.007316153 0.008819788 0.016151553 0.005323673 -0.016254258 0.012601683 -0.004439306 -0.004750250 -0.010466378 -0.001990287 -0.003504910 -0.005948899 -0.001931422 0.000361095 0.001994188 0.003271344 0.020101898 0.007902358 0.010222161 0.001111893 -0.006072956 -0.008582821 0.006085294 0.008565568 0.002207749 0.007120584 0.003796874 -0.006874648 -0.022088115 0.018420893 -0.008366446 0.002755438 0.028220117 0.002636398 -0.006729424 0.001234244 -0.004352969 0.002757884 -0.006976119 -0.006192981 0.002396382 -0.000785870 0.001378560 -0.002844477 -0.003343837 -0.000390691 -0.001930255 0.002274206 0.004444864 0.000628305 -0.002017053 -0.003416271 0.002286458 0.003822092 0.000599481 0.003001580 0.001615192 -0.003256532 0.003967850 -0.000103643 0.001669747 -0.000901685 -0.001167123 0.001916104 0.001080512 -0.001143121 -0.001257164 -0.000264542 -0.000224400 0.002730512 -0.002916569 -0.002131569 -0.001485216 0.001968292 -0.000028911 -0.001943540 0.037120976 0.009111263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1555.83725243699 -1555.83728552241 -0.000033085423 -1555.83728539387 0.000000128539 -1555.83728572043 -0.000000326555 -1555.83728575591 -0.000000035486 -1555.83728576502 -0.000000009110 -1555.83728576547 -0.000000000445 -1555.83728576545 0.000000000016 -1555.83728576553 -0.000000000079 -1555.83728577 9 1.550088431818e+03 -7.109026926879e+03 2.277563468438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.15335 0.19408 1.17441 0.81421 0.76649 0.56044 0.86550 0.86621 0.81608 0.11338 0.26007 0.21896 1.17442 0.81412 0.75628 0.52764 0.84319 0.83867 0.92001 0.08290 0.11652 0.15822 1.17442 0.81415 0.75640 0.52254 0.85582 0.85063 0.89607 0.16154 0.19520 -0.00650 1.17442 0.81417 0.75627 0.53283 0.85747 0.83772 0.90633 0.16718 0.11261 0.07802 1.17429 0.81431 0.72983 0.81090 0.89007 0.83894 0.95998 0.17003 0.17985 0.24204 1.17428 0.81433 0.72644 0.81167 0.95200 0.78185 0.95834 0.22120 0.13972 0.24910 0.50995 0.25218 0.50948 0.23485 0.51118 0.21828 0.51509 0.23611 0.51564 0.25547 0.51541 0.25233 0.51578 0.25454 0.51542 0.25176 0.50546 0.24853 0.50547 0.21648 0.50515 0.21182 0.50668 0.22520 0.50603 0.24983 0.50665 0.22538 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 33 34 S S N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.213550 0.271570 -0.191720 -0.027519 0.109862 0.072532 -0.543197 0.357905 0.476764 -0.123604 -0.235867 -0.360649 -0.367633 -0.391648 -0.455742 -0.231972 -0.220258 -0.237036 -0.810240 -0.828940 0.237865 0.255673 0.270545 0.248801 0.228883 0.232260 0.229678 0.232819 0.246014 0.278042 0.283025 0.268122 0.244143 0.267970 0.00000 1.93107277e+00 2.08944155e+00 7.90687587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9083 5.3108 2.0097 7.5057 -131.2072 -131.2317 -125.7775 -18.5163 -0.9325 -4.4799 -1.8017 -1.8262 3.6280 -18.5163 -0.9325 -4.4799 131.3041 22.2999 54.7207 51.7887 69.7886 7.6860 56.7006 -19.4465 32.0658 13.1066 -6780.5727 -2227.7072 -944.3403 -5.8913 -350.5967 -86.6824 25.5755 -333.8619 28.0283 -1462.8851 -1219.0671 -515.4291 -67.3987 -69.3982 -11.1012 0 -1555.8372858 6.965E-9 3.164E-5 -1.3395437,-1.3577564,2.6973001,-13.7664116,-0.6933221,-3.3306703 C01 [X(C14H14N4S2)] 1.9310728 2.0894416 0.7906876 @ -0.000000030 0.000031342 -0.000017387 0.000016639 0.000023189 -0.000005287 -0.000031215 0.000006782 -0.000077959 -0.000010696 0.000002143 0.000012359 -0.000053383 0.000081057 -0.000038542 0.000089155 0.000041745 -0.000002627 0.000032607 0.000006090 -0.000029362 0.000032985 0.000076141 0.000116706 0.000010358 0.000009184 -0.000008731 0.000015512 -0.000053989 -0.000045881 0.000039344 -0.000000863 0.000003431 -0.000115275 -0.000113307 -0.000026733 0.000013311 0.000007556 0.000005327 -0.000011273 -0.000006180 0.000006036 0.000002633 -0.000068333 0.000047097 -0.000003061 0.000006550 0.000026017 -0.000008644 -0.000024062 -0.000021386 -0.000013879 -0.000000481 0.000030985 -0.000007742 0.000018331 0.000004992 -0.000006856 0.000026992 -0.000013288 -0.000001390 -0.000005976 0.000027493 -0.000007992 0.000004227 0.000008853 -0.000014789 -0.000003214 -0.000003399 0.000006649 0.000011470 0.000000279 0.000000505 -0.000008953 -0.000014378 0.000004192 0.000004253 0.000011694 -0.000008023 -0.000008830 0.000003678 -0.000006831 -0.000006150 0.000012646 0.000001476 -0.000008180 -0.000003460 0.000017435 -0.000008689 -0.000003854 0.000012239 -0.000005883 0.000008487 0.000000092 -0.000018110 -0.000012880 0.000012274 0.000000510 -0.000001350 -0.000006330 -0.000016363 0.000000427 288.3065999999998 AuxInfo=1/0/N:19,20,18,16,17,13,14,7,11,9,8,10,12,15,4,5,6,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34SSNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s5s8;s3s4;s1s6s8;s9;s9;s2s5s6;s13;s14;s16s17;s1;s2;s7;s7;s11;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246477 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.3065999999998 0 1 AuxInfo=1/0/N:19,20,18,16,17,13,14,7,11,9,8,10,12,15,4,5,6,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34SSNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s5s8;s3s4;s1s6s8;s9;s9;s2s5s6;s13;s14;s16s17;s1;s2;s7;s7;s11;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25488.inp" -scrdir="/scratch/" chk=000246477-Freq.chk nprocshared=4 mem=7GB #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 000246477 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000044 0.088084 0.029637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.380643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.5377590864 244 560 244 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 34 34 34 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 0 0 288.3065999999998 AuxInfo=1/0/N:19,20,18,16,17,13,14,7,11,9,8,10,12,15,4,5,6,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34SSNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s5s8;s3s4;s1s6s8;s9;s9;s2s5s6;s13;s14;s16s17;s1;s2;s7;s7;s11;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488163 0.000000 3.454326 5.882652 0.000000 5.173665 5.155033 2.305779 0.000000 4.676666 2.682842 3.576812 2.472276 0.000000 2.751892 2.756510 3.766663 4.139279 2.447300 0.000000 3.414540 7.103830 1.473749 3.708052 4.982205 4.690843 0.000000 2.840315 4.526882 1.404181 2.339126 2.469672 2.386922 2.597097 0.000000 3.671882 7.630825 2.526159 4.560417 5.675890 5.185849 1.530578 3.375917 0.000000 4.161347 3.939502 2.266816 1.405931 1.362381 2.746069 3.716183 1.444714 4.500199 0.000000 4.786504 6.108195 1.400555 1.343254 3.496854 4.525089 2.551706 2.236471 3.491684 2.169540 0.000000 1.825074 4.021407 2.621520 3.650317 2.852342 1.354968 3.368562 1.415591 3.910308 2.448574 3.646754 0.000000 4.394142 7.486371 2.944263 4.402729 5.513464 5.340924 2.574110 3.614385 1.415445 4.428251 3.543477 4.253901 0.000000 3.979996 8.643226 3.790985 5.940619 6.906297 6.047523 2.539562 4.536417 1.416576 5.788620 4.846023 4.770091 2.443251 0.000000 4.036102 1.821927 4.067792 3.629548 1.355853 1.376200 5.285649 2.704999 5.871109 2.279528 4.403952 2.351638 5.819122 6.928371 0.000000 5.241736 8.383546 4.344915 5.689212 6.632166 6.308669 3.868152 4.884065 2.453136 5.669716 4.911456 5.322102 1.413452 2.819944 6.835977 0.000000 4.904608 9.435063 4.959227 6.948862 7.831204 6.921412 3.846023 5.603493 2.456050 6.787765 5.920595 5.747034 2.825314 1.412046 7.805683 2.444039 0.000000 5.470039 9.320028 5.185826 6.846275 7.715044 7.040587 4.369419 5.751854 2.839938 6.740957 5.951297 5.988540 2.451847 2.448504 7.768124 1.413408 1.414377 0.000000 1.879239 5.160006 5.152893 6.496247 5.314097 2.903089 5.285749 4.218228 5.460638 5.256757 6.381768 2.847583 6.018378 5.641020 4.254934 6.680331 6.348046 6.837561 0.000000 5.162063 1.879030 6.630892 6.487619 4.123806 2.908126 7.596782 5.228761 7.989567 5.126251 7.197743 4.239119 7.989753 8.753848 2.858080 8.752816 9.460399 9.462786 4.211466 0.000000 4.454081 7.925254 2.078141 3.942118 5.627916 5.640368 1.107366 3.412197 2.171278 4.293810 2.631916 4.352725 3.116282 3.011786 6.106169 4.357328 4.282227 4.831296 6.321087 8.544761 0.000000 2.853644 7.138590 2.109944 4.364415 5.276785 4.568327 1.104757 2.845032 2.174942 4.131361 3.339103 3.231671 3.424148 2.684790 5.362579 4.596960 4.077454 4.861999 4.692551 7.417483 1.775364 0.000000 5.625520 7.164044 2.174915 2.155147 4.519268 5.602520 2.828339 3.273898 3.698937 3.228157 1.089196 4.663080 3.748416 4.986356 5.483989 5.049717 6.025147 6.055108 7.316107 8.286252 2.479648 3.713904 0.000000 4.663343 6.890385 2.613098 3.536607 4.762526 5.026250 2.794235 3.202875 2.182233 3.694597 2.860381 4.072319 1.095918 3.439816 5.255443 2.174623 3.921159 3.440977 6.235411 7.620781 3.277887 3.765099 3.129749 0.000000 3.940323 8.977888 4.114829 6.384316 7.307399 6.286431 2.730909 4.855893 2.180504 6.190684 5.251774 4.981704 3.438535 1.097419 7.260395 3.917277 2.175844 3.440866 5.567131 8.986810 3.093307 2.468498 5.384754 4.348821 0.000000 6.017400 8.526272 4.987049 5.954225 6.835346 6.725158 4.746906 5.416843 3.442765 5.984979 5.349210 5.889755 2.175145 3.915525 7.099416 1.095613 3.438411 2.178996 7.333801 8.984737 5.207311 5.549523 5.478003 2.497027 5.012827 0.000000 5.487579 10.295555 5.918607 7.984863 8.806275 7.721981 4.714450 6.538434 3.446211 7.783325 6.931812 6.560622 3.920925 2.175817 8.696895 3.438688 1.095637 2.180545 6.787364 10.179453 5.095198 4.772572 7.015642 5.016756 2.501248 4.346586 0.000000 6.368626 10.108593 6.253928 7.825065 8.622327 7.912297 5.464869 6.763776 3.935472 7.710604 6.977490 6.934867 3.444751 3.442093 8.637679 2.180713 2.181618 1.095536 7.587650 10.184978 5.902902 5.936703 7.059969 4.344783 4.346149 2.512711 2.514755 0.000000 2.414239 6.229267 5.862114 7.417288 6.385886 3.995022 5.746343 5.094815 5.797654 6.240144 7.168833 3.796113 6.465520 5.707167 5.353284 6.997727 6.309516 6.932514 1.100967 5.150302 6.751332 5.045134 8.035154 6.842086 5.507515 7.715386 6.574390 7.610644 0.000000 2.476520 4.777210 5.415248 6.538893 5.167460 2.812136 5.706738 4.383548 6.132243 5.260725 6.550059 3.026243 6.736722 6.420593 4.048420 7.533131 7.256761 7.777220 1.098665 3.772803 6.677875 5.058062 7.517358 6.841895 6.271785 8.182080 7.723837 8.578912 1.814382 0.000000 2.472093 4.724834 5.444631 6.568217 5.161891 2.766524 5.717975 4.388284 5.716204 5.270345 6.587711 3.010716 6.023830 5.982715 4.017418 6.561024 6.529393 6.804615 1.098297 3.669810 6.800961 5.303872 7.564463 6.167438 6.091734 7.073997 7.020492 7.472850 1.813824 1.800503 0.000000 4.746967 2.481596 6.482083 6.558965 4.333226 2.795578 7.354047 5.114690 7.871153 5.185805 7.155041 4.021763 8.065635 8.556676 3.040407 8.908792 9.360452 9.526631 3.684572 1.099039 8.283253 7.029050 8.234851 7.779313 8.657535 9.267058 10.026420 10.302480 4.584008 3.016124 3.400464 0.000000 6.232456 2.414510 7.696013 7.405549 4.973279 4.000964 8.691248 6.291980 9.073943 6.082644 8.197643 5.338209 9.028116 9.835012 3.804149 9.749191 10.505854 10.468443 5.152110 1.101616 9.630420 8.515291 9.282220 8.630364 10.073812 9.924406 11.212680 11.151962 6.012878 4.669442 4.571177 1.809725 0.000000 4.774522 2.481475 6.487091 6.562506 4.333714 2.812835 7.342340 5.114528 7.532482 5.186001 7.160150 4.033875 7.458581 8.218475 3.045366 8.083486 8.794971 8.734701 3.765504 1.099163 8.354449 7.195392 8.241370 7.168255 8.515788 8.283753 9.484476 9.386745 4.656782 3.604605 2.996473 1.801665 1.809524 0.000000 C14H14N4S2 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 0 0 288.3065999999998 AuxInfo=1/0/N:19,20,18,16,17,13,14,7,11,9,8,10,12,15,4,5,6,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34SSNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s4s5s8;s3s4;s1s6s8;s9;s9;s2s5s6;s13;s14;s16s17;s1;s2;s7;s7;s11;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4770426 0.1777596 0.1509199 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= 12246 NPrTT= 61186 LenC2= 10628 LenP2D= 33180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.02D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1555.52209318932 -1555.47465640865 0.047436780671 -1555.71945600506 -0.244799596410 -1555.75697359699 -0.037517591926 -1555.83082937930 -0.073855782309 -1555.83621201609 -0.005382636795 -1555.83702711549 -0.000815099397 -1555.83721787168 -0.000190756190 -1555.83724264381 -0.000024772131 -1555.83726368445 -0.000021040644 -1555.83726256006 0.000001124396 -1555.83726413888 -0.000001578821 -1555.83726423411 -0.000000095234 -1555.83726430381 -0.000000069703 -1555.83726430615 -0.000000002333 -1555.83726430631 -0.000000000164 -1555.83726430636 -0.000000000045 -1555.83726430636 -0.000000000006 -1555.83726431 18 1.550088594565e+03 -7.109027224965e+03 2.277563607007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084186. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.56D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.05D+02 2.96D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.03D+00 1.50D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.51D-03 3.94D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.70D-07 9.44D-05. 16 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.58D-11 6.77D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.14D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.905 -3.598 226.950 20.897 -5.611 147.857 465.639 -35.908 490.415 68.239 -31.762 286.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2920.600S 2018-01-25T17:01:59.000+01:00 -88.11180 -88.09023 -14.08459 -14.01702 -14.00604 -14.00578 -9.99752 -9.99407 -9.98140 -9.97479 -9.97267 -9.96725 -9.93465 -9.93351 -9.92041 -9.91972 -9.91884 -9.91849 -9.91796 -9.91719 -7.71308 -7.69127 -5.73643 -5.73082 -5.72270 -5.71471 -5.70907 -5.70067 -0.96644 -0.91568 -0.85382 -0.82076 -0.79010 -0.75581 -0.72837 -0.72083 -0.69794 -0.68763 -0.65600 -0.63328 -0.62020 -0.58446 -0.56378 -0.55854 -0.55339 -0.53765 -0.51058 -0.48360 -0.47485 -0.45374 -0.43525 -0.42635 -0.41988 -0.41461 -0.40608 -0.39797 -0.39510 -0.39158 -0.38895 -0.38501 -0.37850 -0.36578 -0.35603 -0.35122 -0.33227 -0.32404 -0.31533 -0.31524 -0.31187 -0.28969 -0.26215 -0.26139 -0.24911 -0.23881 -0.23517 -0.23479 -0.21646 -0.20887 -0.18941 -0.08403 -0.05282 -0.05224 -0.04701 -0.02050 -0.01358 0.00625 0.01668 0.04066 0.06691 0.07725 0.08038 0.08378 0.09064 0.09172 0.09736 0.12077 0.12215 0.12610 0.13065 0.13197 0.13877 0.14031 0.15127 0.15849 0.16424 0.17414 0.17752 0.18214 0.19736 0.20583 0.21121 0.21639 0.22412 0.22749 0.23027 0.23714 0.25083 0.25439 0.26160 0.26178 0.26773 0.27252 0.27676 0.28994 0.29378 0.29578 0.30235 0.31207 0.32047 0.32834 0.33338 0.33752 0.34550 0.35315 0.35446 0.35936 0.36516 0.37843 0.38469 0.38545 0.39341 0.39575 0.40061 0.40841 0.41160 0.42149 0.42289 0.42578 0.44321 0.45668 0.47117 0.47476 0.48423 0.50130 0.50705 0.50916 0.53824 0.55048 0.56326 0.57188 0.58496 0.59490 0.59998 0.60790 0.61411 0.62295 0.62936 0.64108 0.64560 0.65570 0.67342 0.69013 0.69817 0.70314 0.70989 0.71842 0.74270 0.76216 0.77477 0.80736 0.82114 0.84656 0.85234 0.86668 0.87469 0.89955 0.90347 0.91319 0.94126 0.95890 0.97186 0.98429 0.99706 1.00777 1.01651 1.02786 1.05269 1.06891 1.07824 1.09774 1.10816 1.12774 1.14144 1.14421 1.17805 1.18491 1.20491 1.22340 1.27493 1.31534 1.35782 1.39271 1.44457 1.47152 1.48297 1.51944 5.11881 5.12680 5.13188 5.15824 5.20626 5.26453 7.41966 7.48719 22.28952 22.36437 22.43937 22.49052 22.51497 22.53193 22.54365 22.55752 22.57942 22.59484 22.64104 22.66849 22.69796 22.76422 31.48115 31.50809 31.53740 31.55504 191.67106 191.75212 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 33 34 S S N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.213522 0.271519 -0.191646 -0.027517 0.109952 0.072759 -0.543209 0.357967 0.477127 -0.123623 -0.235876 -0.360757 -0.367752 -0.391736 -0.455996 -0.231955 -0.220296 -0.237062 -0.810290 -0.828935 0.237836 0.255680 0.270544 0.248814 0.228841 0.232247 0.229696 0.232820 0.246020 0.278048 0.283023 0.268120 0.244143 0.267971 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 N N N N C C C C C C C C C C C C C C 0.213522 0.271519 -0.191646 -0.027517 0.109952 0.072759 -0.049693 0.357967 0.477127 -0.123623 0.034668 -0.360757 -0.118937 -0.162895 -0.455996 0.000292 0.009401 -0.004242 -0.003199 -0.048702 0.00000 -1.92156677e+00 2.14089036e+00 -6.66732876e-01 2.67905495e+02 -3.59751955e+00 2.26949750e+02 2.08974526e+01 -5.61147218e+00 1.47857415e+02 -8.6157 -4.6540 -0.0025 -0.0015 0.0013 1.3494 13.6557 21.8995 24.9611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2058 21.7674 24.7983 49.7497 62.4644 87.2964 108.6870 116.7640 123.3315 142.1869 151.4717 188.2981 209.1422 219.2757 254.0422 269.1409 288.3773 317.8340 369.0615 374.7373 401.4434 425.4284 457.6467 539.2928 558.2076 579.6559 611.9776 621.8165 628.8456 661.3153 662.8809 676.3239 689.5436 703.3823 741.4943 781.4060 786.9546 797.6279 810.2999 836.6985 851.9411 902.0802 936.0392 968.8877 975.2894 977.1662 979.1921 989.0529 989.7873 993.1941 998.6293 1026.7388 1039.7808 1087.5832 1146.1156 1174.5428 1178.9671 1191.0849 1197.6041 1209.7122 1260.5114 1282.5188 1303.7625 1315.4985 1336.7727 1341.3389 1346.9347 1351.7222 1362.5496 1388.8503 1426.8061 1431.5070 1437.3742 1442.9162 1444.5001 1456.8967 1469.0785 1482.1676 1485.8866 1564.2983 1597.2851 1615.9095 2992.4265 3018.8955 3026.2984 3051.0645 3116.7710 3128.1884 3138.6682 3140.5405 3147.6675 3150.1987 3151.5527 3159.2623 3166.5090 3222.3216 3.7384 6.1250 6.0470 3.3288 4.2669 4.6290 1.1218 3.9102 1.5284 4.5635 2.3688 4.0380 5.3401 5.2139 8.5268 2.8920 4.1016 6.3625 13.4854 8.0451 2.8033 4.7063 3.2883 8.0001 6.1062 8.1440 6.2498 7.3929 5.4962 7.1654 6.8474 11.6462 5.6690 2.0143 1.6668 7.4218 6.8777 4.9153 10.2599 1.4958 1.2557 1.3743 7.1038 2.0406 1.1787 1.3919 1.1775 1.2818 6.0687 1.3395 1.3411 2.2959 6.0428 1.5936 2.3396 1.0722 3.1280 1.1155 4.0101 2.1324 3.2000 6.6782 1.5129 3.5938 1.4032 1.5584 1.2481 1.8580 5.6043 4.8988 3.3591 1.0544 1.0537 2.1380 1.0552 1.0559 1.2249 9.7269 2.1468 9.2250 6.0938 5.9421 1.0619 1.0282 1.0279 1.1004 1.0879 1.0861 1.0911 1.1036 1.1057 1.0960 1.1044 1.1058 1.1016 1.0984 0.0004 0.0017 0.0022 0.0049 0.0098 0.0208 0.0078 0.0314 0.0137 0.0544 0.0320 0.0844 0.1376 0.1477 0.3242 0.1234 0.2010 0.3787 1.0822 0.6656 0.2662 0.5019 0.4058 1.3709 1.1210 1.6122 1.3791 1.6842 1.2806 1.8463 1.7727 3.1387 1.5881 0.5872 0.5400 2.6700 2.5095 1.8425 3.9690 0.6170 0.5370 0.6589 3.6672 1.1286 0.6606 0.7831 0.6652 0.7388 3.5029 0.7785 0.7880 1.4260 3.8492 1.1106 1.8107 0.8715 2.5617 0.9324 3.3887 1.8386 2.9956 6.4720 1.5152 3.6642 1.4774 1.6520 1.3341 2.0001 6.1302 5.5674 4.0290 1.2730 1.2827 2.6226 1.2972 1.3205 1.5575 12.5898 2.7927 13.3002 9.1602 9.1417 5.6026 5.5211 5.5467 6.0352 6.2265 6.2618 6.3332 6.4131 6.4545 6.4084 6.4626 6.5028 6.5075 6.7195 0.0697 0.1382 0.5675 0.1384 6.1657 0.7399 0.0133 0.3438 0.0421 1.6143 0.0268 3.8141 0.6208 0.2341 0.8514 2.5863 7.4854 2.5375 2.4491 0.4656 0.0948 0.2251 12.2657 0.4254 0.4244 1.3956 2.3298 10.1452 11.5004 1.8748 2.4408 0.2568 1.1648 40.0416 72.1114 11.2300 3.7141 7.4645 53.6283 18.1198 1.0054 2.5756 62.1883 6.0748 2.5288 0.1803 12.5371 8.5142 0.9140 2.1712 0.3816 11.6616 24.6304 9.8669 64.4348 1.5142 52.9201 3.7621 49.6478 26.1647 165.7882 50.7156 19.6026 63.7341 9.5926 7.1050 5.0341 31.4755 96.4915 3.8225 131.4266 4.2253 26.8085 6.4953 15.7212 42.5580 43.8890 379.7474 14.1680 82.3751 1.6300 5.6652 24.2378 22.9378 19.7655 4.2502 7.8963 0.8550 10.9743 15.1069 15.6655 31.4380 7.1123 9.3573 20.5641 1.2294 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.03 0.01 -0.03 -0.01 0.00 0.02 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.01 0.15 0.17 0.04 -0.18 -0.15 -0.07 0.01 -0.02 0.00 0.14 0.16 0.04 -0.19 -0.16 -0.07 -0.03 -0.01 -0.02 0.02 0.01 0.06 0.02 -0.03 0.01 0.01 0.05 -0.03 0.02 0.04 0.01 -0.02 0.03 -0.01 0.29 0.30 0.08 -0.32 -0.27 -0.11 0.27 0.28 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