Gaussian 09 GINC-KIMIK2075 CBGUSER 000216219 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.3252999999998 0 1 AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18568.inp" -scrdir="/scratch/" chk=000216219.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 000216219 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R37 1 1 2 3 3 3 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 8 12 12 4 5 12 15 6 8 9 10 13 14 15 22 18 23 19 24 16 17 21 16 25 17 26 27 28 29 20 30 20 31 32 33 34 35 1.7367 1.765 1.6301 1.3782 1.4476 1.3912 1.3044 1.4735 1.3562 1.4045 1.4033 1.408 1.4047 1.4777 1.079 1.3968 1.0895 1.3974 1.0913 1.4069 1.403 1.4931 1.3926 1.0908 1.3958 1.0933 1.1047 1.0885 1.0883 1.3991 1.089 1.3985 1.0892 1.0891 1.1001 1.0999 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 3 6 5 5 9 13 13 14 1 1 5 6 6 18 6 6 19 16 16 17 1 1 2 7 7 16 7 7 17 4 4 7 11 11 13 11 11 14 9 9 20 10 10 20 18 18 19 11 11 11 33 33 34 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 5 12 12 15 6 8 8 9 10 10 14 15 15 5 22 22 18 23 23 19 24 24 17 21 21 2 3 3 16 25 25 17 26 26 7 27 27 13 28 28 14 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 93.0968 115.8338 129.6536 114.4181 123.768 121.5642 112.5172 125.9143 118.9799 120.8153 120.1883 119.3939 118.2749 122.3303 111.6861 121.3447 126.9666 119.7092 120.1088 120.1809 119.6752 119.9359 120.3854 119.3962 119.7727 120.8311 123.6206 108.2799 128.0901 120.2472 120.0587 119.6933 120.2594 119.7796 119.961 117.3201 127.8038 114.8761 120.3479 119.8376 119.8145 120.3551 120.0756 119.5693 120.1571 119.8374 120.0055 120.2036 119.7576 120.0388 120.0654 119.9483 119.9863 111.2241 111.3187 112.9135 107.1033 106.9847 106.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 8 8 5 12 4 4 12 12 4 4 5 5 3 3 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 14 14 15 15 13 13 15 15 13 13 14 14 6 6 23 23 6 6 24 24 17 17 21 21 16 16 21 21 16 16 16 17 17 17 7 7 25 25 7 7 26 26 9 9 30 30 10 10 31 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 8 8 12 12 4 4 5 5 5 5 12 12 12 12 15 15 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 5 22 2 3 15 15 6 8 6 8 1 2 1 2 7 27 9 10 9 10 1 22 1 22 18 23 18 23 19 24 19 24 16 25 16 25 17 26 17 26 4 27 4 27 20 30 20 30 20 31 20 31 13 28 13 28 14 29 14 29 33 34 35 33 34 35 11 28 11 28 11 29 11 29 19 32 19 32 18 32 18 32 0.2681 179.7172 -178.9596 0.0045 163.088 -20.6843 -3.423 177.2917 179.766 0.4807 -176.5354 2.3686 -0.2641 178.6398 179.9883 0.0559 -121.1976 60.2736 57.9872 -120.5416 -0.4595 -179.8706 -179.7076 0.8813 -178.2605 2.1141 0.2777 -179.3477 178.0995 -2.5775 -0.4116 178.9114 -0.072 -179.7423 -179.7379 0.5917 -0.1012 179.9027 179.5506 -0.4455 -162.1871 17.754 18.1574 -161.9015 0.0411 -179.8795 179.6663 -0.2543 0.2274 -179.8329 -179.0925 0.8472 -0.1123 179.8759 179.8995 -0.1123 -0.0612 179.9575 179.9269 -0.0544 60.711 -58.6446 -178.9992 -119.277 121.3674 1.0127 0.1789 -179.8093 179.8505 -0.1377 0.1679 -179.8507 -179.836 0.1453 -0.2251 179.8708 179.6954 -0.2088 0.0899 179.994 -179.8496 0.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 11236 LenP2D= 35007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.26D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00704 0.00872 0.01038 0.01311 0.01542 0.01568 0.01694 0.01728 0.01752 0.01993 0.02012 0.02050 0.02064 0.02074 0.02083 0.02090 0.02093 0.02103 0.02103 0.02110 0.02112 0.02115 0.02118 0.02122 0.02256 0.02507 0.02626 0.04022 0.05032 0.07176 0.07263 0.14901 0.15924 0.15988 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16005 0.16035 0.16059 0.20254 0.21838 0.22006 0.22008 0.22100 0.22837 0.23060 0.23510 0.24171 0.24214 0.24989 0.24999 0.25007 0.25029 0.26524 0.29582 0.30216 0.33144 0.33286 0.33680 0.33752 0.33962 0.34446 0.34647 0.34747 0.34873 0.34883 0.34910 0.34921 0.34958 0.34996 0.35102 0.35660 0.36164 0.38340 0.41010 0.41178 0.41520 0.41631 0.43009 0.43682 0.44719 0.44927 0.45135 0.45572 0.45854 0.45959 0.46390 0.47521 0.49967 0.55063 0.65413 0.79257 RFO step: Lambda=-6.16137498D-07. 1 2 3 0.00138222 0.00000269 0.00000000 0.00000119 0.00000098 0.00000098 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 R37 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 D75 D76 D77 D78 D79 D80 D81 D82 3.39283 3.48502 3.20969 2.66132 2.72303 2.66195 2.49291 2.80090 2.58785 2.68567 2.68655 2.68875 2.69016 2.77935 2.05356 2.66849 2.07078 2.66493 2.06610 2.68421 2.68746 2.86826 2.66091 2.07318 2.65902 2.06897 2.07470 2.07271 2.07243 2.67067 2.07024 2.67508 2.07033 2.07040 2.09097 2.09056 2.08480 1.58350 1.98970 2.25938 2.03063 2.14717 2.15207 1.96333 2.16771 2.06981 2.13721 2.07399 2.07092 2.07118 2.14109 1.96929 2.10372 2.20834 2.10641 2.08245 2.09403 2.10053 2.08903 2.09362 2.06121 2.10656 2.11541 2.11995 1.87771 2.28541 2.10599 2.08377 2.09343 2.09891 2.07253 2.11171 2.06689 2.15977 2.05653 2.11122 2.08397 2.08799 2.11811 2.07889 2.08618 2.09639 2.08939 2.09736 2.10267 2.08549 2.09501 2.08639 2.09863 2.09816 1.94108 1.94198 1.94723 1.86686 1.88128 1.88197 -0.00741 3.07324 -3.13766 0.01822 -3.09442 0.14127 0.11554 -3.03903 -3.10710 0.02152 3.01985 -0.10560 -0.02581 3.13192 -3.12809 0.01534 -2.38882 0.82448 0.76726 -2.30262 -0.00564 -3.08191 3.12284 0.04657 -3.07052 0.09688 0.00200 -3.11379 3.06896 -0.06903 -0.00076 -3.13875 -0.00352 3.13785 3.13857 -0.00324 0.00322 -3.13073 -3.13890 0.01034 -3.10739 0.03247 0.03473 -3.10860 -0.00215 -3.13300 3.11346 -0.01739 -0.00033 -3.13621 3.13765 0.00177 0.00160 -3.13858 -3.14136 0.00164 -0.00190 3.13549 3.14107 -0.00472 1.06103 -1.01834 -3.12100 -2.08198 2.12184 0.01918 0.00111 3.14129 -3.14026 -0.00008 -0.00052 -3.13790 3.13325 -0.00412 0.00103 -3.13792 3.13183 -0.00712 0.00020 3.13916 3.13605 -0.00818 0.00004 -0.00011 -0.00014 -0.00014 -0.00014 -0.00021 0.00006 0.00004 -0.00010 -0.00007 -0.00008 -0.00003 0.00000 -0.00008 -0.00004 -0.00002 -0.00002 -0.00006 0.00002 -0.00007 -0.00003 -0.00004 -0.00004 -0.00002 -0.00008 0.00000 0.00004 -0.00002 -0.00002 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00011 0.00013 -0.00002 -0.00003 -0.00009 0.00009 -0.00001 0.00005 -0.00009 0.00005 -0.00001 -0.00001 0.00003 -0.00010 0.00002 0.00008 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00008 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00008 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00007 0.00001 -0.00006 0.00009 -0.00003 -0.00008 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 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0.00136 -0.00039 0.00138 -0.00003 -0.00010 0.00013 0.00007 -0.00001 0.00000 0.00006 0.00007 -0.00009 -0.00004 -0.00013 -0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00007 -0.00006 0.00021 0.00016 -0.00003 -0.00008 0.00003 0.00003 0.00012 0.00012 0.00002 -0.00004 0.00008 0.00003 0.00000 0.00006 0.00000 0.00005 0.00029 -0.00047 -0.00010 -0.00047 -0.00020 -0.00016 0.00016 0.00029 -0.00018 -0.00015 -0.00008 -0.00004 0.00005 -0.00026 -0.00008 0.00003 -0.00005 -0.00008 0.00002 -0.00010 -0.00001 -0.00003 -0.00005 -0.00003 -0.00014 0.00000 0.00010 -0.00004 -0.00004 -0.00013 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 0.00001 0.00007 0.00011 -0.00024 -0.00014 -0.00012 0.00035 -0.00024 0.00011 -0.00019 0.00011 -0.00003 -0.00001 0.00004 -0.00032 -0.00001 0.00037 -0.00007 0.00000 0.00007 -0.00004 0.00001 0.00002 0.00006 0.00000 -0.00005 -0.00016 0.00022 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00012 0.00010 0.00001 -0.00019 0.00019 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0.00012 0.00003 0.00016 0.00007 -0.00285 0.00057 -0.00289 0.00053 -0.00005 -0.00003 0.00008 0.00010 0.00009 0.00010 0.00010 0.00010 0.00006 0.00006 0.00018 0.00018 -0.00002 0.00002 -0.00014 -0.00010 0.00045 0.00046 0.00042 0.00057 0.00059 0.00054 -0.00001 0.00000 0.00015 0.00015 -0.00007 -0.00011 0.00002 -0.00002 -0.00012 0.00013 -0.00014 0.00011 0.00010 -0.00015 0.00010 -0.00015 3.39312 3.48459 3.20965 2.66086 2.72276 2.66188 2.49303 2.80111 2.58763 2.68549 2.68645 2.68869 2.69019 2.77913 2.05348 2.66851 2.07073 2.66484 2.06614 2.68410 2.68743 2.86822 2.66084 2.07314 2.65888 2.06896 2.07478 2.07267 2.07238 2.67054 2.07020 2.67505 2.07030 2.07037 2.09092 2.09050 2.08474 1.58351 1.98972 2.25959 2.03040 2.14702 2.15181 1.96370 2.16760 2.06996 2.13694 2.07414 2.07089 2.07117 2.14112 1.96898 2.10376 2.20867 2.10631 2.08245 2.09413 2.10047 2.08904 2.09367 2.06126 2.10656 2.11536 2.11984 1.87789 2.28533 2.10600 2.08377 2.09341 2.09893 2.07242 2.11181 2.06692 2.15958 2.05669 2.11120 2.08398 2.08800 2.11808 2.07890 2.08619 2.09637 2.08939 2.09738 2.10261 2.08557 2.09499 2.08647 2.09861 2.09811 1.94099 1.94194 1.94725 1.86690 1.88129 1.88201 -0.00859 3.07311 -3.13841 0.01862 -3.09186 0.14369 0.11426 -3.04052 -3.10823 0.02016 3.02044 -0.10373 -0.02537 3.13364 -3.12646 0.01334 -2.38755 0.82518 0.76878 -2.30167 -0.00402 -3.08140 3.12424 0.04686 -3.07082 0.09645 0.00224 -3.11367 3.06927 -0.06872 -0.00102 -3.13902 -0.00360 3.13761 3.13845 -0.00352 0.00334 -3.13070 -3.13873 0.01041 -3.11024 0.03304 0.03184 -3.10807 -0.00221 -3.13303 3.11354 -0.01729 -0.00024 -3.13611 3.13775 0.00187 0.00166 -3.13852 -3.14118 0.00182 -0.00192 3.13551 3.14093 -0.00483 1.06147 -1.01787 -3.12058 -2.08141 2.12243 0.01972 0.00111 3.14129 -3.14011 0.00008 -0.00059 -3.13800 3.13328 -0.00414 0.00091 -3.13779 3.13169 -0.00701 0.00030 3.13901 3.13614 -0.00834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000042 0.008820 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.690446e-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 R37 1 1 2 3 3 3 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 8 12 12 4 5 12 15 6 8 9 10 13 14 15 22 18 23 19 24 16 17 21 16 25 17 26 27 28 29 20 30 20 31 32 33 34 35 1.7954 1.8442 1.6985 1.4083 1.441 1.4086 1.3192 1.4822 1.3694 1.4212 1.4217 1.4228 1.4236 1.4708 1.0867 1.4121 1.0958 1.4102 1.0933 1.4204 1.4221 1.5178 1.4081 1.0971 1.4071 1.0948 1.0979 1.0968 1.0967 1.4133 1.0955 1.4156 1.0956 1.0956 1.1065 1.1063 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 4 4 5 3 3 3 6 5 5 9 13 13 14 1 1 5 6 6 18 6 6 19 16 16 17 1 1 2 7 7 16 7 7 17 4 4 7 11 11 13 11 11 14 9 9 20 10 10 20 18 18 19 11 11 11 33 33 34 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 5 12 12 15 6 8 8 9 10 10 14 15 15 5 22 22 18 23 23 19 24 24 17 21 21 2 3 3 16 25 25 17 26 26 7 27 27 13 28 28 14 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35 90.7279 114.0011 129.4528 116.3464 123.0236 123.3045 112.4906 124.2004 118.5915 122.4531 118.8308 118.6548 118.6697 122.6755 112.8321 120.5344 126.5283 120.6883 119.3159 119.9793 120.3513 119.6928 119.9555 118.0988 120.6972 121.204 121.4643 107.5848 130.9446 120.6641 119.3914 119.9445 120.2589 118.7474 120.9921 118.424 123.7456 117.8303 120.9642 119.403 119.6328 121.3588 119.1115 119.5292 120.1143 119.713 120.1699 120.4738 119.49 120.0354 119.5413 120.2427 120.2158 111.2157 111.2671 111.5683 106.9629 107.7892 107.8288 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 8 8 5 12 4 4 12 12 4 4 5 5 3 3 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 14 14 15 15 13 13 15 15 13 13 14 14 6 6 23 23 6 6 24 24 17 17 21 21 16 16 21 21 16 16 16 17 17 17 7 7 25 25 7 7 26 26 9 9 30 30 10 10 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 8 8 12 12 4 4 5 5 5 5 12 12 12 12 15 15 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 5 22 2 3 15 15 6 8 6 8 1 2 1 2 7 27 9 10 9 10 1 22 1 22 18 23 18 23 19 24 19 24 16 25 16 25 17 26 17 26 4 27 4 27 20 30 20 30 20 31 20 31 13 28 13 28 14 29 14 29 33 34 35 33 34 35 11 28 11 28 11 29 11 29 19 32 19 32 18 32 18 -0.4248 176.0838 -179.7747 1.044 -177.297 8.0941 6.62 -174.1233 -178.0235 1.2332 173.0249 -6.0507 -1.4789 179.4456 -179.2264 0.8789 -136.8696 47.2394 43.9608 -131.9302 -0.3232 -176.5806 178.9256 2.6683 -175.9279 5.5508 0.1145 -178.4068 175.8382 -3.9553 -0.0434 -179.8369 -0.2018 179.7856 179.827 -0.1857 0.1845 -179.3776 -179.8454 0.5924 -178.0403 1.8606 1.9896 -178.1094 -0.1233 -179.5077 178.3882 -0.9962 -0.019 -179.6915 179.774 0.1015 0.0918 -179.8274 -179.9867 0.0941 -0.1088 179.6504 179.9701 -0.2707 60.7923 -58.3465 -178.82 -119.2887 121.5725 1.0991 0.0639 179.9829 -179.9234 -0.0043 -0.03 -179.7882 179.5221 -0.2361 0.0592 -179.7897 179.4407 -0.4082 0.0115 179.8605 179.6822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 296.3252999999998 AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.993015 0.000000 2.567274 2.718567 0.000000 3.932038 3.284127 1.378154 0.000000 2.568285 3.966842 1.447586 2.394473 0.000000 4.009067 5.255381 2.549459 2.820463 1.473491 0.000000 6.130396 4.500461 3.687699 2.377863 4.742393 4.835058 0.000000 1.736714 4.145119 2.332037 3.578369 1.356186 2.520864 5.948951 0.000000 4.746862 6.240405 3.616521 3.893389 2.479789 1.404542 5.706859 3.159875 0.000000 4.956242 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22730 0.97818 1.00675 1.09892 0.82661 1.79418 1.79588 1.80667 0.21048 0.21024 0.20912 0.65836 0.68133 0.81079 0.36254 0.38082 0.80927 0.74101 1.22740 0.97718 1.00853 1.06715 0.85550 1.80344 1.79623 1.79833 0.21046 0.21214 0.21199 0.75979 0.66145 0.68234 0.66879 0.47398 0.74228 1.15924 0.83094 0.83378 0.70637 0.93783 0.99061 1.13065 0.17091 0.04923 0.37145 1.15979 0.83017 0.89305 0.75929 0.83657 1.10256 0.96714 -0.09456 0.26252 0.28104 1.17433 0.81397 0.76453 0.25992 0.85750 0.88520 0.84555 -0.13819 -0.21687 0.19594 1.17430 0.81387 0.75541 0.41657 0.84139 0.89187 0.89553 0.11590 -0.12488 -0.12181 1.17433 0.81393 0.75671 0.41864 0.90679 0.91518 0.79916 -0.15339 -0.22048 0.18395 1.17422 0.81413 0.73933 0.73414 0.97489 0.85458 0.85188 0.22303 0.11438 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AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091264 0.000000 2.637238 2.829313 0.000000 4.031363 3.424477 1.408310 0.000000 2.647065 4.076738 1.440963 2.389683 0.000000 4.086888 5.388820 2.572673 2.831802 1.482172 0.000000 6.225131 4.570137 3.726630 2.398016 4.772539 4.906092 0.000000 1.795410 4.255085 2.336969 3.596437 1.369433 2.520708 5.991487 0.000000 4.778504 6.468765 3.731537 4.024533 2.496550 1.421194 5.985893 3.066300 0.000000 5.102771 5.909251 3.185378 2.955620 2.545465 1.421663 4.547329 3.691458 2.447355 0.000000 9.067540 7.322431 6.512581 5.120153 7.371102 7.126595 2.864557 8.674963 7.999988 6.457862 0.000000 1.844194 1.698495 1.408644 2.547314 2.421218 3.814139 4.491218 2.590111 4.849613 4.517601 7.353988 0.000000 7.205814 5.031939 4.885899 3.679005 6.066078 6.306500 1.422827 7.210629 7.402674 5.915937 2.461385 5.385773 0.000000 6.891879 5.739619 4.271678 2.867797 4.962692 4.666973 1.423570 6.295002 5.567488 4.110096 2.466800 5.330473 2.448176 0.000000 4.787619 3.209021 2.397618 1.319189 3.636942 4.138773 1.470768 4.727631 5.317867 4.081082 4.334662 3.026379 2.489082 2.539774 0.000000 8.560293 6.435227 6.154687 4.856071 7.230978 7.271630 2.459820 8.444971 8.283193 6.730759 1.420423 6.757777 1.408091 2.823866 3.789622 0.000000 8.296448 6.997569 5.678403 4.273297 6.335109 5.909943 2.454630 7.678859 6.698829 5.219489 1.422142 6.711216 2.815103 1.407091 3.818956 2.437815 0.000000 6.166310 7.758739 4.960471 4.999474 3.801378 2.462178 6.643385 4.423346 1.412105 2.827620 8.257116 6.172693 8.059310 5.946012 6.231038 8.759569 6.872010 0.000000 6.417417 7.295956 4.560126 4.183793 3.829331 2.456820 5.381234 4.873615 2.819724 1.410222 6.772653 5.912100 6.717746 4.607630 5.212735 7.307746 5.438461 2.444173 0.000000 6.876015 8.122927 5.300999 5.069272 4.326227 2.846506 6.382895 5.177001 2.448243 2.453047 7.690022 6.625368 7.756688 5.522515 6.190896 8.316543 6.292199 1.413258 1.415590 0.000000 10.578822 8.809154 8.011807 6.612101 8.816141 8.463174 4.382370 10.138059 9.252899 7.715092 1.517817 8.871392 3.851988 3.859650 5.852350 2.553936 2.561814 9.360569 7.843225 8.693727 0.000000 2.527232 5.288813 3.383490 4.562568 2.197229 2.871513 6.957412 1.086695 3.005920 4.067393 9.560691 3.652661 8.220022 7.135035 5.751761 9.416965 8.488203 4.241230 5.045512 5.124018 10.994075 0.000000 4.474991 6.452169 3.936611 4.458672 2.691550 2.178446 6.526537 2.856350 1.095809 3.439491 8.662333 4.829832 7.912312 6.235439 5.732012 8.860993 7.406516 2.177445 3.915307 3.440569 9.945707 2.651059 0.000000 5.072392 5.429922 2.978812 2.601024 2.775978 2.180918 3.991207 3.954978 3.439789 1.093334 5.982030 4.230192 5.267286 3.750591 3.522200 6.121929 4.881405 3.920943 2.173448 3.442074 7.278367 4.504543 4.344807 0.000000 7.045714 4.517280 4.991272 3.999246 6.309021 6.779917 2.181781 7.320183 7.935603 6.506165 3.452584 5.202056 1.097080 3.442755 2.687766 2.174512 3.912182 8.727457 7.449777 8.514325 4.727434 8.374610 8.362335 5.794908 0.000000 6.452152 5.813410 3.850954 2.548613 4.255229 3.737068 2.173582 5.613391 4.544415 3.187401 3.461826 5.087332 3.436115 1.094849 2.758256 3.918634 2.182916 4.856767 3.615846 4.452109 4.743386 6.358737 5.265031 3.045426 4.341447 0.000000 4.638858 2.412080 2.709898 2.134175 4.118987 4.903339 2.208210 4.985756 6.103444 4.962616 4.922629 2.794724 2.680574 3.503837 1.097882 4.086424 4.662299 7.130437 6.179584 7.167887 6.413400 6.059825 6.405778 4.338347 2.410823 3.842245 0.000000 9.355770 6.995965 7.054720 5.815618 8.203401 8.320736 3.449888 9.374441 9.354246 7.786575 2.179543 7.524510 2.170952 3.920690 4.659284 1.096833 3.434332 9.853655 8.378865 9.406915 2.756020 10.373170 9.908760 7.131865 2.498030 5.015435 4.762595 0.000000 8.926941 7.902872 6.307616 4.938121 6.761091 6.109183 3.445456 8.121326 6.729078 5.340033 2.177787 7.454139 3.911775 2.168808 4.705029 3.431935 1.096680 6.677863 5.274037 5.988679 2.763065 8.835680 7.490079 5.157885 5.008850 2.511421 5.629434 4.341405 0.000000 6.849373 8.614111 5.869834 5.961131 4.669534 3.450999 7.579092 5.112275 2.174340 3.923099 9.091088 7.013653 8.986738 6.836641 7.186124 9.649078 7.693680 1.095521 3.439719 2.180289 10.134647 4.778081 2.502723 5.016431 9.668161 5.747626 8.075557 10.742802 7.420145 0.000000 7.248858 7.866717 5.264950 4.720094 4.711726 3.445585 5.528531 5.794659 3.915280 2.170283 6.567093 6.605776 6.756056 4.661469 5.568363 7.195862 5.285753 3.438503 1.095573 2.180989 7.514523 6.007398 5.010865 2.495482 7.540323 3.798270 6.542394 8.232148 5.034691 4.348024 0.000000 7.960814 9.192797 6.378147 6.066744 5.421635 3.942109 7.172553 6.244925 3.442116 3.445125 8.162130 7.713949 8.502628 6.175840 7.126132 8.927758 6.757692 2.181139 2.182953 1.095606 9.020277 6.125514 4.346962 4.345829 9.326427 5.135087 8.136028 10.008274 6.291480 2.515655 2.515348 0.000000 11.086947 9.206726 8.534001 7.152629 9.377170 9.049732 4.891631 10.694119 9.930830 8.197444 2.177987 9.349749 4.212995 4.503777 6.331189 2.883328 3.289444 10.038116 8.326897 9.280745 1.106496 11.561672 10.674491 7.650487 4.973721 5.412863 6.811939 2.827435 3.525175 10.862004 7.890916 9.592706 0.000000 11.048919 9.136753 8.547864 7.170715 9.416462 9.145289 4.892985 10.705612 9.890172 8.517571 2.178465 9.319813 4.202798 4.514171 6.333244 2.867905 3.302922 10.049809 8.701487 9.484903 1.106278 11.589911 10.501691 8.116414 4.957485 5.425128 6.800626 2.797776 3.544811 10.779680 8.452900 9.831402 1.778327 0.000000 10.949067 9.437965 8.338533 6.931086 8.986967 8.458578 4.898195 10.336823 9.125981 7.656594 2.179912 9.322683 4.640639 4.071948 6.352041 3.473430 2.667061 9.070988 7.590405 8.333435 1.103231 11.120594 9.858818 7.333810 5.607347 4.765494 7.045851 3.826866 2.406140 9.780799 7.208914 8.538186 1.785315 1.785588 0.000000 0.3096647 0.1749976 0.1147515 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= 244 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 11133 LenP2D= 34599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.43D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1560.26159386405 -1560.22246955154 0.039124312506 -1560.44523989567 -0.222770344124 -1559.89494768745 0.550292208218 -1560.54121876776 -0.646271080309 -1560.58597896748 -0.044760199718 -1560.59171589206 -0.005736924581 -1560.59224055720 -0.000524665138 -1560.59231050535 -0.000069948160 -1560.59231721164 -0.000006706282 -1560.59227644022 0.000040771413 -1560.59228109878 -0.000004658561 -1560.59227812880 0.000002969986 -1560.59228201249 -0.000003883687 -1560.59228213354 -0.000000121053 -1560.59228213808 -0.000000004542 -1560.59228213847 -0.000000000392 -1560.59228213847 0.000000000006 -1560.59228213841 0.000000000058 -1560.59228214 19 1.555736505206e+03 -7.176136616891e+03 2.306000550573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. 5.47329114e-01 1.74293563e+00 -2.60344703e-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 35 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032142650 -0.031449765 0.008183740 0.025032457 -0.045618555 0.008241207 -0.019837898 0.014677585 -0.001617970 -0.000411274 0.009628176 -0.002511074 0.014625019 0.004298742 -0.003836522 -0.001963755 -0.011730850 0.004372034 -0.013862956 -0.007886074 0.004072592 -0.002979851 0.017310929 -0.001807614 -0.004492792 -0.001066431 0.004380881 0.005020149 -0.004139691 -0.006609655 0.007303630 0.001948263 -0.001351697 0.002320669 0.021611000 -0.003289016 0.000074422 -0.007042181 0.003960418 -0.008117309 0.010162844 -0.003334786 0.019619278 -0.006212853 0.003079243 0.003236227 -0.002483919 0.000043984 -0.003888524 0.003138745 -0.000795360 -0.003576583 0.008859613 0.005590284 0.005338227 -0.000080927 -0.009139904 0.001152241 0.011338355 -0.000959303 0.011035292 0.005083008 -0.002387871 -0.003816511 0.003032302 -0.000918102 -0.001503198 -0.001911826 0.003276249 0.000167277 -0.001251232 -0.000854905 -0.001508727 -0.003817134 0.001363710 -0.002182678 -0.001166671 0.000725859 -0.006393054 0.003438947 -0.004353337 0.004782746 -0.002493746 0.000127820 0.001440360 0.004879837 -0.001120575 -0.001400962 0.003274854 0.002694676 0.001953140 0.001024009 -0.003724195 0.000809969 0.004417665 -0.000916300 0.002669035 -0.002403993 -0.002747958 0.003288399 -0.001007184 0.002896519 -0.001789815 0.003638158 -0.000733070 0.045618555 0.009148754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1560.60755291929 -1560.60757896723 -0.000026047933 -1560.60757923870 -0.000000271474 -1560.60754025042 0.000038988285 -1560.60754171160 -0.000001461182 -1560.60753858413 0.000003127474 -1560.60754401891 -0.000005434788 -1560.60754411684 -0.000000097924 -1560.60754411749 -0.000000000650 -1560.60754411774 -0.000000000252 -1560.60754411773 0.000000000006 -1560.60754411774 -0.000000000010 -1560.60754412 12 1.554635872279e+03 -7.119982915540e+03 2.278529778959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -88.130302 -88.052374 -14.112258 -14.047309 -10.007037 -9.972453 -9.949577 -9.944009 -9.935939 -9.927321 -9.924036 -9.918385 -9.917287 -9.916716 -9.916491 -9.916411 -9.915837 -9.911506 -9.911305 -9.910683 -9.900026 -7.731692 -7.654296 -5.753758 -5.749327 -5.742613 -5.678011 -5.670499 -5.665127 -0.968016 -0.845168 -0.791647 -0.788418 -0.751698 -0.741435 -0.709521 -0.691019 -0.685335 -0.682234 -0.647719 -0.634359 -0.601037 -0.574074 -0.560459 -0.556666 -0.545993 -0.531176 -0.497842 -0.486407 -0.456790 -0.450527 -0.431244 -0.425847 -0.417476 -0.411963 -0.406552 -0.404357 -0.390865 -0.383272 -0.381020 -0.379125 -0.373973 -0.352997 -0.345546 -0.343399 -0.339165 -0.333187 -0.317184 -0.315524 -0.313378 -0.308842 -0.302836 -0.277773 -0.266677 -0.251146 -0.237010 -0.234759 -0.232089 -0.214326 -0.188928 -0.185671 -0.098420 -0.070714 -0.057526 -0.046709 -0.043830 -0.027033 -0.011450 0.004082 0.028991 0.061405 0.067127 0.088004 0.092261 0.095832 0.098077 0.100462 0.110072 0.121334 0.126351 0.130580 0.138179 0.143601 0.146761 0.149159 0.159288 0.164183 0.173421 0.174302 0.175240 0.191335 0.195857 0.204874 0.217550 0.225327 0.231192 0.240214 0.242745 0.246439 0.250111 0.259976 0.264101 0.264297 0.274030 0.284766 0.288987 0.300984 0.308121 0.318905 0.323069 0.325428 0.331340 0.332602 0.337231 0.341784 0.343672 0.354242 0.357413 0.362269 0.369651 0.371224 0.377461 0.380942 0.383373 0.389464 0.390654 0.394078 0.396883 0.405740 0.414156 0.416799 0.425825 0.430788 0.432101 0.437709 0.438250 0.450518 0.460829 0.464675 0.483563 0.488011 0.500833 0.510093 0.515770 0.525462 0.537259 0.550595 0.556573 0.564237 0.579793 0.591488 0.599043 0.601757 0.616763 0.624538 0.636158 0.641177 0.653422 0.657612 0.668239 0.677931 0.695100 0.704983 0.712863 0.727464 0.748764 0.765883 0.781283 0.792348 0.817233 0.847166 0.872946 0.887471 0.898537 0.911177 0.929000 0.939484 0.950436 0.957048 0.983393 0.985777 0.993032 0.999204 1.025557 1.045468 1.057616 1.059260 1.070220 1.104617 1.114596 1.138184 1.146189 1.160251 1.176396 1.221842 1.252753 1.262588 1.270049 1.293629 1.329799 1.376078 1.426884 1.459251 1.497078 1.536162 5.078453 5.093753 5.127253 5.173630 5.192457 5.213605 7.367019 7.493754 22.283347 22.291320 22.408456 22.474155 22.511865 22.545723 22.569236 22.580269 22.584422 22.631810 22.641695 22.668369 22.676607 22.681851 22.714988 22.765746 22.781748 31.444465 31.527833 191.609778 191.756327 121.095824 121.095983 22.046321 22.045729 15.957852 15.954827 15.953219 15.953166 15.954468 15.956736 15.954267 15.954602 15.956052 15.955862 15.954488 15.954567 15.955883 15.954699 15.954788 15.954320 15.956001 18.392149 18.391374 17.454213 17.459746 17.471132 17.450037 17.463760 17.469253 1.968379 1.875544 1.513598 1.531540 1.983894 1.744036 1.698047 1.808210 1.613912 1.608220 1.742667 1.977696 1.825418 1.606107 1.405872 1.571767 1.600659 1.540130 1.412299 1.206299 1.183484 1.509518 1.383446 1.354315 1.459095 1.387776 1.360290 1.435395 1.433751 1.199959 0.920451 1.190792 1.405506 1.626616 1.266869 1.347568 1.738180 1.190172 1.507206 1.523534 1.373766 1.377631 1.365014 1.288630 1.501087 1.709410 1.233897 1.162231 1.378015 1.466709 1.910648 1.821360 1.688570 1.570316 1.790475 1.404974 1.409379 2.198041 1.708282 1.818973 2.454473 2.365391 2.029090 1.160176 1.327873 1.313379 1.495927 1.718253 1.314237 1.109888 1.214271 1.241877 1.281041 1.266232 1.361278 1.268402 1.292644 1.334345 1.626006 0.949108 1.190202 1.333943 1.602536 0.934172 1.187125 1.548581 1.673176 1.386628 1.561555 1.297047 1.613603 1.238679 1.358811 1.306133 1.501236 1.722349 1.468791 1.373212 1.524240 1.456999 1.668116 1.518630 1.417623 1.697944 1.467500 1.682405 1.980007 1.934829 1.502315 1.970349 1.752796 2.157024 1.936184 1.790134 1.777374 1.855890 1.903014 1.796462 1.982967 1.774754 1.812219 1.894008 2.339560 1.761303 1.804603 2.383495 2.064293 1.924683 2.178389 1.775413 1.646704 2.379852 2.532800 1.881554 2.612202 2.136261 2.356073 2.172009 2.377311 2.548761 2.282218 2.316628 2.543670 2.293409 3.409908 3.176033 2.015784 2.735082 2.057853 2.141086 2.208582 2.567143 2.271493 2.593371 2.385461 2.466956 2.404001 2.242797 2.303331 2.848646 2.807775 2.570823 2.771889 3.055673 2.938266 2.948606 2.903707 2.701322 2.955003 2.956157 2.963998 2.961127 3.022377 2.854053 3.009269 3.009888 2.590120 2.826297 2.670338 2.794791 2.622649 3.032441 2.626741 2.598204 2.991749 2.633615 2.765090 2.693391 2.708704 2.811230 2.906196 2.825654 3.765058 2.960452 2.978427 3.911710 13.837935 13.893493 13.853702 13.881390 13.894499 13.872187 29.736561 29.802567 57.406388 57.412047 57.396429 57.404264 57.414268 57.406475 57.407701 57.403916 57.405738 57.404676 57.388442 57.396800 57.389836 57.391786 57.397877 57.380636 57.381309 80.087360 80.050440 495.168313 495.301083 1.554635872279D+03 PT5028.400S 2017-11-22T20:44:20.000+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 33 34 35 S S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.391484 0.102035 -0.181007 0.002436 0.558130 0.341846 0.405183 -0.764649 -0.410491 -0.353105 0.474458 -0.626177 -0.387217 -0.341918 -0.347232 -0.365775 -0.439847 -0.223303 -0.247007 -0.235625 -0.820173 0.299187 0.252675 0.258871 0.237898 0.273662 0.265074 0.238588 0.240083 0.233554 0.236356 0.235591 0.234540 0.233893 0.227985 0.00000 -9.97245 -9.94958 -9.94401 -9.93594 -9.92732 -9.92404 -9.91839 -9.91729 -9.91672 -9.91649 -9.91641 -9.91584 -9.91151 -9.91130 -9.91068 -9.90003 -7.73169 -7.65430 -5.75376 -5.74933 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0.38094 0.38337 0.38946 0.39065 0.39408 0.39688 0.40574 0.41416 0.41680 0.42582 0.43079 0.43210 0.43771 0.43825 0.45052 0.46083 0.46468 0.48356 0.48801 0.50083 0.51009 0.51577 0.52546 0.53726 0.55059 0.55657 0.56424 0.57979 0.59149 0.59904 0.60176 0.61676 0.62454 0.63616 0.64118 0.65342 0.65761 0.66824 0.67793 0.69510 0.70498 0.71286 0.72746 0.74876 0.76588 0.78128 0.79235 0.81723 0.84717 0.87295 0.88747 0.89854 0.91118 0.92900 0.93948 0.95044 0.95705 0.98339 0.98578 0.99303 0.99920 1.02556 1.04547 1.05762 1.05926 1.07022 1.10462 1.11460 1.13818 1.14619 1.16025 1.17640 1.22184 1.25275 1.26259 1.27005 1.29363 1.32980 1.37608 1.42688 1.45925 1.49708 1.53616 5.07845 5.09375 5.12725 5.17363 5.19246 5.21361 7.36702 7.49375 22.28335 22.29132 22.40846 22.47415 22.51187 22.54572 22.56924 22.58027 22.58442 22.63181 22.64170 22.66837 22.67661 22.68185 22.71499 22.76575 22.78175 31.44446 31.52783 191.60978 191.75633 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.74111 1.22723 0.97910 1.00633 1.10199 0.85392 1.79335 1.79442 1.80638 0.21102 0.21078 0.20949 0.64122 0.65734 0.80199 0.41197 0.40496 0.82180 0.74105 1.22734 0.97788 1.00827 1.07403 0.86973 1.80311 1.79328 1.79930 0.21061 0.21264 0.21198 0.75342 0.62263 0.69180 0.70607 0.46688 0.77686 1.15930 0.83092 0.83403 0.73420 0.93167 0.98087 1.12425 0.16861 0.04370 0.37201 1.15988 0.83008 0.89629 0.78672 0.82369 1.13902 0.91001 -0.07548 0.26049 0.29720 1.17435 0.81400 0.76531 0.26463 0.85747 0.87489 0.84781 -0.15070 -0.20916 0.17723 1.17434 0.81390 0.75489 0.43618 0.85005 0.88304 0.87398 0.06633 -0.12356 -0.08091 1.17436 0.81394 0.75573 0.43580 0.90182 0.91832 0.78803 -0.14508 -0.26962 0.21340 1.17431 0.81412 0.73551 0.76493 0.96302 0.83327 0.83811 0.21622 0.13657 0.27911 1.17440 0.81401 0.75288 0.56533 0.81690 0.91306 0.87873 0.23171 0.04172 0.21400 1.17440 0.81397 0.75653 0.54709 0.81133 0.93716 0.85619 0.18535 0.11491 0.14554 1.17446 0.81405 0.76179 0.38737 0.90482 0.91336 0.74077 -0.12479 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0.50692 0.25906 0.50704 0.25875 0.51111 0.26232 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 35 S S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.325594 0.053116 -0.179546 -0.027895 0.584164 0.351774 0.413300 -0.755151 -0.402738 -0.342471 0.448259 -0.544086 -0.377135 -0.347571 -0.338843 -0.355691 -0.416502 -0.227122 -0.246605 -0.233741 -0.804983 0.290240 0.247905 0.253312 0.232485 0.275852 0.269180 0.233067 0.232997 0.229706 0.232050 0.232280 0.234016 0.234210 0.226572 0.00000 6.58243444e-01 1.68535153e+00 -5.29770183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6731 4.2837 -1.3465 4.7920 -112.6982 -140.0422 -140.5393 -9.6235 -3.9441 3.1246 18.3951 -8.9490 -9.4461 -9.6235 -3.9441 3.1246 152.6576 228.3160 -123.0500 59.6021 56.1794 -21.7177 23.9862 57.0400 -62.1457 -20.3414 -6813.5186 -4167.0913 -701.1343 -153.3158 216.2254 -356.8619 570.4298 352.4444 540.0980 -1922.3752 -1453.6639 -833.1287 222.3669 127.1556 -53.7080 0 -1560.6075441 4.009E-9 6.851E-5 13.6762735,-6.653358,-7.0229155,-7.1548141,-2.9323637,2.3230918 C01 [X(C17H14N2S2)] 0.6582434 1.6853515 -0.5297702 @ 0.000147838 -0.000056420 0.000054274 -0.000087384 0.000116152 0.000016704 0.000094681 -0.000130964 0.000079204 -0.000206732 0.000093530 0.000043501 0.000050075 -0.000278629 0.000116063 -0.000054649 0.000182729 -0.000037630 -0.000063893 -0.000017001 0.000078169 -0.000010425 0.000196663 -0.000128496 0.000034092 -0.000047581 0.000023925 -0.000008607 0.000014485 0.000050449 -0.000013110 -0.000058013 0.000018085 -0.000027140 0.000106417 -0.000137412 0.000006493 0.000031362 0.000010479 0.000096967 0.000026776 -0.000026341 0.000113145 -0.000033246 -0.000256433 0.000008813 0.000027314 -0.000008395 -0.000044397 -0.000002409 0.000008600 0.000036025 0.000015862 -0.000049619 -0.000003275 -0.000029165 0.000022725 -0.000042652 -0.000039394 0.000039045 -0.000017483 0.000008272 0.000008149 0.000014234 -0.000048783 -0.000006641 0.000014352 0.000002671 -0.000015033 0.000015351 -0.000022070 0.000007859 0.000005033 0.000018164 -0.000002063 -0.000002659 -0.000004832 0.000006552 -0.000007583 -0.000028262 0.000064927 -0.000020805 0.000012056 0.000001021 -0.000001430 -0.000024230 -0.000005007 0.000006234 -0.000018372 -0.000002400 -0.000012085 0.000009092 0.000015442 0.000005657 -0.000015729 0.000009735 -0.000014560 0.000014638 0.000011628 -0.000018135 0.000000945 -0.000016336 0.000008013 -0.000022027 0.000005271 296.3252999999998 AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000216219 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.3252999999998 0 1 AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19365.inp" -scrdir="/scratch/" chk=000216219-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 000216219 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000251 0.000069 0.104844 0.024211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.361689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.2097157553 254 584 254 81 81 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 35 35 35 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 0 296.3252999999998 AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091265 0.000000 2.637237 2.829313 0.000000 4.031363 3.424478 1.408311 0.000000 2.647064 4.076738 1.440963 2.389683 0.000000 4.086887 5.388820 2.572673 2.831802 1.482172 0.000000 6.225131 4.570137 3.726630 2.398016 4.772540 4.906093 0.000000 1.795410 4.255085 2.336969 3.596437 1.369433 2.520708 5.991487 0.000000 4.778504 6.468765 3.731537 4.024533 2.496550 1.421194 5.985894 3.066300 0.000000 5.102771 5.909251 3.185378 2.955620 2.545465 1.421664 4.547329 3.691458 2.447355 0.000000 9.067540 7.322431 6.512581 5.120152 7.371102 7.126595 2.864557 8.674963 7.999989 6.457861 0.000000 1.844195 1.698496 1.408644 2.547314 2.421217 3.814138 4.491218 2.590111 4.849613 4.517600 7.353988 0.000000 7.205814 5.031939 4.885899 3.679006 6.066079 6.306501 1.422827 7.210629 7.402675 5.915937 2.461385 5.385773 0.000000 6.891879 5.739619 4.271678 2.867797 4.962693 4.666973 1.423570 6.295002 5.567488 4.110095 2.466800 5.330472 2.448175 0.000000 4.787619 3.209021 2.397618 1.319189 3.636942 4.138773 1.470768 4.727631 5.317867 4.081082 4.334662 3.026379 2.489082 2.539774 0.000000 8.560293 6.435227 6.154687 4.856070 7.230979 7.271631 2.459820 8.444970 8.283193 6.730759 1.420423 6.757776 1.408091 2.823865 3.789622 0.000000 8.296448 6.997570 5.678403 4.273296 6.335109 5.909943 2.454630 7.678859 6.698829 5.219488 1.422142 6.711215 2.815104 1.407091 3.818956 2.437816 0.000000 6.166310 7.758739 4.960471 4.999473 3.801377 2.462178 6.643385 4.423346 1.412104 2.827619 8.257116 6.172692 8.059310 5.946012 6.231038 8.759569 6.872009 0.000000 6.417417 7.295956 4.560126 4.183793 3.829331 2.456821 5.381234 4.873615 2.819724 1.410221 6.772652 5.912099 6.717745 4.607630 5.212734 7.307745 5.438460 2.444173 0.000000 6.876015 8.122927 5.300999 5.069271 4.326227 2.846507 6.382895 5.177002 2.448243 2.453047 7.690022 6.625367 7.756688 5.522515 6.190896 8.316543 6.292199 1.413258 1.415590 0.000000 10.578821 8.809154 8.011807 6.612101 8.816141 8.463174 4.382370 10.138058 9.252899 7.715092 1.517817 8.871391 3.851987 3.859650 5.852349 2.553935 2.561814 9.360569 7.843224 8.693727 0.000000 2.527232 5.288814 3.383490 4.562569 2.197230 2.871513 6.957413 1.086696 3.005920 4.067393 9.560691 3.652661 8.220023 7.135036 5.751762 9.416966 8.488203 4.241230 5.045512 5.124017 10.994075 0.000000 4.474992 6.452170 3.936612 4.458672 2.691551 2.178447 6.526538 2.856351 1.095809 3.439491 8.662334 4.829832 7.912312 6.235440 5.732012 8.860994 7.406516 2.177444 3.915307 3.440569 9.945708 2.651059 0.000000 5.072392 5.429922 2.978812 2.601024 2.775978 2.180918 3.991208 3.954978 3.439788 1.093334 5.982030 4.230192 5.267286 3.750591 3.522200 6.121930 4.881405 3.920943 2.173447 3.442073 7.278367 4.504543 4.344807 0.000000 7.045714 4.517279 4.991271 3.999246 6.309021 6.779918 2.181781 7.320182 7.935603 6.506165 3.452585 5.202056 1.097081 3.442755 2.687766 2.174512 3.912183 8.727457 7.449776 8.514325 4.727434 8.374610 8.362336 5.794908 0.000000 6.452151 5.813409 3.850954 2.548613 4.255229 3.737068 2.173582 5.613391 4.544415 3.187400 3.461826 5.087331 3.436115 1.094850 2.758256 3.918635 2.182916 4.856767 3.615845 4.452108 4.743387 6.358737 5.265032 3.045425 4.341448 0.000000 4.638858 2.412080 2.709899 2.134176 4.118987 4.903339 2.208209 4.985756 6.103445 4.962616 4.922628 2.794724 2.680574 3.503836 1.097883 4.086423 4.662299 7.130437 6.179584 7.167887 6.413399 6.059826 6.405779 4.338348 2.410822 3.842245 0.000000 9.355770 6.995965 7.054720 5.815618 8.203402 8.320737 3.449888 9.374441 9.354246 7.786575 2.179543 7.524510 2.170952 3.920690 4.659284 1.096834 3.434333 9.853655 8.378865 9.406916 2.756020 10.373171 9.908761 7.131866 2.498031 5.015435 4.762595 0.000000 8.926942 7.902872 6.307617 4.938121 6.761092 6.109184 3.445456 8.121327 6.729079 5.340033 2.177786 7.454138 3.911775 2.168808 4.705029 3.431935 1.096680 6.677863 5.274037 5.988680 2.763064 8.835681 7.490080 5.157886 5.008851 2.511422 5.629434 4.341405 0.000000 6.849374 8.614112 5.869835 5.961131 4.669535 3.451000 7.579093 5.112276 2.174341 3.923100 9.091089 7.013653 8.986738 6.836642 7.186125 9.649079 7.693680 1.095522 3.439719 2.180290 10.134647 4.778081 2.502723 5.016431 9.668161 5.747626 8.075558 10.742802 7.420146 0.000000 7.248858 7.866717 5.264951 4.720093 4.711727 3.445586 5.528531 5.794659 3.915280 2.170283 6.567092 6.605775 6.756056 4.661469 5.568363 7.195862 5.285752 3.438504 1.095574 2.180990 7.514523 6.007399 5.010866 2.495481 7.540323 3.798269 6.542394 8.232149 5.034692 4.348025 0.000000 7.960814 9.192797 6.378147 6.066744 5.421636 3.942110 7.172553 6.244926 3.442117 3.445126 8.162130 7.713949 8.502629 6.175841 7.126132 8.927758 6.757692 2.181140 2.182954 1.095607 9.020277 6.125515 4.346962 4.345829 9.326427 5.135087 8.136028 10.008275 6.291481 2.515655 2.515348 0.000000 11.086947 9.206726 8.534001 7.152628 9.377170 9.049732 4.891631 10.694118 9.930830 8.197444 2.177987 9.349749 4.212995 4.503776 6.331188 2.883328 3.289444 10.038116 8.326896 9.280745 1.106496 11.561672 10.674491 7.650487 4.973721 5.412863 6.811939 2.827436 3.525174 10.862004 7.890915 9.592705 0.000000 11.048919 9.136753 8.547865 7.170715 9.416463 9.145289 4.892985 10.705612 9.890172 8.517571 2.178466 9.319813 4.202798 4.514171 6.333244 2.867905 3.302923 10.049809 8.701486 9.484903 1.106277 11.589912 10.501692 8.116415 4.957486 5.425128 6.800626 2.797777 3.544810 10.779681 8.452900 9.831402 1.778327 0.000000 10.949067 9.437964 8.338534 6.931085 8.986967 8.458578 4.898195 10.336823 9.125981 7.656594 2.179912 9.322682 4.640638 4.071948 6.352040 3.473430 2.667061 9.070988 7.590404 8.333435 1.103231 11.120595 9.858818 7.333810 5.607348 4.765495 7.045850 3.826866 2.406139 9.780799 7.208914 8.538186 1.785315 1.785587 0.000000 C17H14N2S2 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 0 296.3252999999998 AuxInfo=1/0/N:21,20,18,19,9,10,16,17,13,14,15,8,11,7,6,5,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SS1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s1s5;s6;s6;;s1s2s3;s7;s7;s4s7;s11s13;s11s14;s9;s10;s18s19;s11;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3096648 0.1749976 0.1147515 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= 13203 NPrTT= 66184 LenC2= 11133 LenP2D= 34599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.43D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1560.28172517310 -1559.61425468233 0.667470490775 -1560.29980398054 -0.685549298219 -1560.57001149106 -0.270207510514 -1560.59028276471 -0.020271273655 -1560.60434286497 -0.014060100254 -1560.60700994831 -0.002667083341 -1560.60748786399 -0.000477915683 -1560.60751871401 -0.000030850023 -1560.60752483495 -0.000006120936 -1560.60750353706 0.000021297895 -1560.60750653200 -0.000002994946 -1560.60750352858 0.000003003420 -1560.60750794097 -0.000004412387 -1560.60750812897 -0.000000188006 -1560.60750814024 -0.000000011269 -1560.60750814057 -0.000000000324 -1560.60750814065 -0.000000000081 -1560.60750814060 0.000000000047 -1560.60750814 19 1.554636077602e+03 -7.119983491144e+03 2.278530189646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 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= 740000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.03D+03 1.90D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.29D+02 3.75D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.24D+00 1.91D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.36D-03 1.07D-02. 86 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-06 1.13D-04. 20 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D-10 6.99D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.13D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.016 -18.527 303.663 -18.683 -9.126 112.508 691.132 -27.846 642.510 -60.276 -27.914 199.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4083.900S 2017-11-22T21:01:32.000+01:00 -88.13029 -88.05236 -14.11226 -14.04732 -10.00703 -9.97245 -9.94958 -9.94400 -9.93593 -9.92732 -9.92404 -9.91838 -9.91728 -9.91671 -9.91648 -9.91642 -9.91583 -9.91150 -9.91130 -9.91068 -9.90003 -7.73169 -7.65428 -5.75375 -5.74932 -5.74261 -5.67800 -5.67049 -5.66511 -0.96802 -0.84517 -0.79165 -0.78841 -0.75170 -0.74143 -0.70952 -0.69101 -0.68533 -0.68224 -0.64772 -0.63436 -0.60104 -0.57407 -0.56046 -0.55666 -0.54599 -0.53118 -0.49784 -0.48641 -0.45679 -0.45052 -0.43124 -0.42585 -0.41747 -0.41196 -0.40655 -0.40435 -0.39086 -0.38326 -0.38102 -0.37913 -0.37398 -0.35299 -0.34555 -0.34340 -0.33916 -0.33318 -0.31718 -0.31552 -0.31337 -0.30884 -0.30284 -0.27777 -0.26668 -0.25115 -0.23700 -0.23477 -0.23209 -0.21433 -0.18892 -0.18566 -0.09843 -0.07071 -0.05753 -0.04670 -0.04383 -0.02703 -0.01145 0.00408 0.02900 0.06141 0.06713 0.08801 0.09227 0.09583 0.09808 0.10046 0.11008 0.12134 0.12635 0.13058 0.13817 0.14360 0.14677 0.14916 0.15928 0.16418 0.17341 0.17426 0.17523 0.19134 0.19586 0.20487 0.21753 0.22533 0.23118 0.24018 0.24276 0.24642 0.25012 0.26000 0.26411 0.26428 0.27401 0.28480 0.28905 0.30103 0.30811 0.31889 0.32306 0.32545 0.33134 0.33258 0.33724 0.34179 0.34368 0.35424 0.35742 0.36227 0.36968 0.37123 0.37748 0.38095 0.38339 0.38944 0.39066 0.39408 0.39687 0.40575 0.41420 0.41681 0.42584 0.43080 0.43210 0.43771 0.43825 0.45059 0.46083 0.46470 0.48356 0.48801 0.50084 0.51010 0.51580 0.52547 0.53731 0.55059 0.55658 0.56422 0.57979 0.59149 0.59909 0.60176 0.61677 0.62455 0.63618 0.64118 0.65335 0.65762 0.66819 0.67795 0.69508 0.70502 0.71286 0.72748 0.74875 0.76586 0.78128 0.79236 0.81725 0.84720 0.87297 0.88747 0.89854 0.91118 0.92902 0.93948 0.95043 0.95706 0.98341 0.98579 0.99303 0.99921 1.02555 1.04545 1.05760 1.05924 1.07023 1.10460 1.11463 1.13817 1.14617 1.16028 1.17643 1.22185 1.25275 1.26258 1.27003 1.29359 1.32980 1.37607 1.42687 1.45924 1.49708 1.53616 5.07846 5.09376 5.12727 5.17367 5.19247 5.21364 7.36703 7.49377 22.28335 22.29132 22.40846 22.47416 22.51186 22.54573 22.56923 22.58027 22.58442 22.63182 22.64169 22.66838 22.67660 22.68186 22.71499 22.76575 22.78175 31.44446 31.52782 191.60979 191.75634 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 35 S S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.325567 0.053021 -0.179544 -0.027907 0.584210 0.351765 0.413202 -0.755115 -0.402728 -0.342549 0.448355 -0.544005 -0.377118 -0.347547 -0.338750 -0.355708 -0.416497 -0.227081 -0.246519 -0.233773 -0.805079 0.290232 0.247869 0.253333 0.232467 0.275840 0.269167 0.233062 0.232972 0.229687 0.232003 0.232299 0.234042 0.234233 0.226590 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 21 S S N N C C C C C C C C C C C C C C C C C 0.325567 0.053021 -0.179544 -0.027907 0.584210 0.351765 0.413202 -0.464883 -0.154859 -0.089215 0.448355 -0.544005 -0.144651 -0.071707 -0.069583 -0.122645 -0.183525 0.002606 -0.014516 -0.001473 -0.110214 0.00000 -8.41036879e-01 1.68679858e+00 4.24586103e-02 3.59016109e+02 -1.85265327e+01 3.03662895e+02 -1.86827828e+01 -9.12645152e+00 1.12507512e+02 -37.0733 -5.0700 0.0004 0.0005 0.0009 1.1106 4.5035 20.4409 33.0302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.0082 20.2253 33.0126 35.5816 52.5005 63.7204 92.6467 105.9190 161.5391 179.0535 190.3960 213.3099 245.7780 270.8287 292.7662 299.5058 330.4316 366.2702 385.1874 404.8970 409.2064 423.8415 465.4119 484.5320 509.0273 533.5931 574.2517 613.3061 619.9436 634.3214 652.4919 663.1832 700.2793 727.8662 732.9948 760.8824 763.2926 789.1759 818.5048 830.2985 848.9235 857.2671 858.7053 879.8315 923.5529 952.2205 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