Gaussian 09 GINC-KIMIK2019 CBGUSER 000036632 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5985.inp" -scrdir="/scratch/" chk=000036632.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036632 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 14 12 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 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 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 2 0 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 2 7 3 4 8 9 6 13 7 8 11 10 15 14 20 10 21 22 12 23 16 19 17 24 16 25 18 26 27 18 28 29 30 31 32 1.353 1.3468 1.4068 1.4126 1.3992 1.4003 1.4189 1.4116 1.4017 1.3966 1.4061 1.3962 1.4048 1.3923 1.0896 1.3895 1.088 1.0878 1.3916 1.0885 1.389 1.4906 1.3966 1.0885 1.3971 1.0885 1.393 1.0883 1.0867 1.3887 1.0861 1.0858 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 8 2 2 6 7 7 8 4 4 10 1 1 5 3 3 5 3 3 10 6 6 9 5 5 12 11 11 16 4 4 17 7 7 16 6 6 18 12 12 14 13 13 18 15 15 17 12 12 12 30 30 31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 7 3 4 4 8 9 9 6 13 13 8 11 11 10 15 15 5 14 14 5 20 20 10 21 21 9 22 22 12 23 23 16 19 19 17 24 24 16 25 25 18 26 26 14 27 27 18 28 28 17 29 29 30 31 32 31 32 32 121.183 120.2594 121.3385 118.4021 118.5343 120.8027 120.663 120.5206 121.828 117.6514 117.5371 120.5142 121.9487 119.5801 120.1224 120.2975 121.7517 120.1681 118.0801 120.7344 119.7262 119.5394 120.4744 120.7148 118.8109 120.2201 120.9169 118.863 120.3439 119.9502 119.7059 119.4768 120.2616 120.2615 121.6025 120.7248 117.6727 121.6434 119.7611 118.5956 120.8254 120.568 118.6066 119.9416 120.8169 119.2414 120.0125 119.9225 120.065 119.7857 120.0727 120.1416 111.2577 111.0482 110.0853 106.9918 108.6073 108.748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 7 7 2 2 1 1 4 4 1 1 3 3 2 2 9 9 2 2 8 8 2 2 13 13 2 2 6 6 8 8 11 11 7 7 11 11 7 7 8 8 4 4 15 15 4 4 10 10 1 1 5 5 3 3 21 21 5 5 23 23 11 11 19 19 11 11 11 16 16 16 4 4 24 24 7 7 25 25 6 6 26 26 13 13 28 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 2 2 7 7 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 19 19 19 19 19 19 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 3 4 5 14 8 9 8 9 6 13 6 13 5 20 5 20 10 21 10 21 10 15 10 15 17 24 17 24 1 14 1 14 3 20 3 20 12 23 12 23 9 22 9 22 18 26 18 26 16 25 16 25 6 22 6 22 16 19 16 19 14 27 14 27 30 31 32 30 31 32 18 28 18 28 12 27 12 27 17 29 17 29 15 29 15 29 -0.0259 179.9612 0.0022 -179.975 0.0198 -179.9898 -179.9676 0.0228 -179.9914 -0.0094 -0.0041 179.9779 0.0095 179.99 -179.981 -0.0004 -0.0237 179.998 179.9665 -0.0117 -0.0139 179.9809 -179.9966 -0.0018 -179.9757 0.0214 0.0068 -179.9962 0.0265 -179.9958 -179.9812 -0.0035 -0.0317 179.9877 179.9761 -0.0045 0.0235 -179.8713 -179.9846 0.1206 0.0135 179.997 -179.9813 0.0022 -0.0088 -179.9978 179.986 -0.003 179.9668 -0.0457 -0.0112 179.9763 0.0051 -179.9788 179.9838 -0.0001 -0.0286 -179.9489 179.8666 -0.0538 0.014 -179.8609 179.9343 0.0595 -152.4859 -33.4276 87.0632 27.5943 146.6527 -92.8565 -0.0012 179.9959 -179.9983 -0.0013 0.0061 179.8829 -179.9815 -0.1047 0.0145 -179.9889 -179.9963 0.0003 -0.0095 179.9939 179.9934 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8734 LenP2D= 29020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.97D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.01707 0.01924 0.01933 0.01991 0.02029 0.02041 0.02049 0.02064 0.02072 0.02077 0.02083 0.02102 0.02109 0.02114 0.02133 0.02149 0.02153 0.02156 0.02172 0.02179 0.02182 0.02185 0.02189 0.02212 0.02214 0.02283 0.07001 0.07187 0.12752 0.15745 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16030 0.16064 0.16260 0.21586 0.21995 0.22341 0.22450 0.22562 0.23395 0.23832 0.24394 0.24571 0.24649 0.24948 0.24994 0.25133 0.33711 0.34158 0.34174 0.34290 0.34835 0.34955 0.34984 0.34998 0.35004 0.35041 0.35066 0.35188 0.35270 0.35319 0.36645 0.38545 0.39089 0.39713 0.41137 0.41339 0.42627 0.43333 0.43999 0.44469 0.45040 0.45583 0.45612 0.45729 0.46065 0.46442 0.46876 0.47076 0.50672 0.53164 0.54301 RFO step: Lambda=-2.11897391D-08. 1 2 0.00020400 0.00000007 0.00000011 0.00000009 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 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 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 D83 D84 D85 D86 2.57343 2.59834 2.75450 2.77289 2.66668 2.73795 2.71819 2.69002 2.75173 2.68294 2.71507 2.74315 2.69722 2.71357 2.07383 2.60709 2.07256 2.07218 2.63865 2.07441 2.72853 2.86646 2.65264 2.06687 2.62950 2.06816 2.65109 2.07233 2.07333 2.69141 2.07026 2.07051 2.09132 2.08476 2.09136 2.07254 2.13710 2.06828 2.07780 2.06204 2.08500 2.13614 2.08412 2.11618 2.08289 2.04767 2.08150 2.15402 2.08923 2.07985 2.11410 2.14402 2.07149 2.06767 2.10299 2.08906 2.09113 2.11244 2.06610 2.10465 2.11778 2.06431 2.10110 2.11988 2.07077 2.09254 2.07067 2.12797 2.08455 2.10463 2.05593 2.12262 2.10401 2.05130 2.12787 2.10693 2.07675 2.09951 2.12264 2.06962 2.09092 2.09862 2.09448 2.09008 2.09346 2.09678 2.09295 1.93980 1.95033 1.93979 1.88238 1.86575 1.88230 -0.00015 3.14132 -0.00014 3.14154 0.00025 -3.14155 -3.14121 0.00017 -3.14151 0.00007 -0.00004 3.14154 -0.00007 3.14140 -3.14144 0.00002 -0.00020 3.14158 3.14117 -0.00023 -0.00007 3.14143 3.14153 -0.00015 -3.14145 0.00012 0.00013 -3.14149 0.00031 -3.14137 -3.14121 0.00029 -0.00019 3.14152 3.14132 -0.00015 -0.00012 3.14138 3.14155 -0.00014 0.00005 -3.14157 -3.14145 0.00012 0.00007 -3.14151 3.14157 -0.00001 3.14127 -0.00031 -0.00023 3.14137 0.00008 -3.14148 3.14149 -0.00008 -0.00011 3.14149 3.14158 -0.00001 0.00018 -3.14139 -3.14143 0.00020 -2.10926 -0.00545 2.09824 1.03235 3.13615 -1.04334 -0.00002 -3.14152 -3.14159 0.00010 0.00000 3.14156 3.14158 -0.00004 0.00004 3.14155 -3.14157 -0.00005 -0.00006 -3.14158 3.14143 -0.00008 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00008 -0.00006 0.00005 -0.00007 0.00001 0.00001 0.00001 -0.00007 0.00005 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00009 0.00007 0.00000 -0.00007 0.00007 0.00003 -0.00005 0.00001 -0.00002 -0.00005 0.00007 -0.00004 -0.00006 0.00010 0.00001 -0.00007 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00004 -0.00003 0.00006 -0.00006 0.00005 0.00005 -0.00006 -0.00008 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00010 0.00009 -0.00002 -0.00001 -0.00011 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 0.00006 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00016 0.00005 0.00014 -0.00005 -0.00002 -0.00014 -0.00011 0.00072 0.00073 0.00066 0.00082 0.00083 0.00076 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00005 -0.00003 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00009 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00007 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00014 0.00008 0.00002 -0.00004 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-0.00001 -0.00001 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00003 -0.00004 0.00007 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00004 -0.00006 0.00002 -0.00011 0.00009 -0.00001 -0.00009 0.00010 0.00002 0.00002 -0.00004 0.00000 -0.00007 0.00006 -0.00004 -0.00007 0.00011 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00006 -0.00006 0.00002 0.00002 -0.00004 0.00005 -0.00010 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00006 -0.00002 -0.00007 0.00000 0.00002 0.00002 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00000 0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00006 0.00008 0.00006 0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00016 0.00005 0.00016 0.00000 -0.00006 -0.00010 -0.00017 0.00074 0.00070 0.00065 0.00084 0.00081 0.00076 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 2.57336 2.59840 2.75450 2.77300 2.66661 2.73802 2.71810 2.69004 2.75174 2.68300 2.71498 2.74322 2.69722 2.71350 2.07384 2.60702 2.07256 2.07217 2.63872 2.07441 2.72841 2.86640 2.65263 2.06686 2.62950 2.06816 2.65108 2.07233 2.07333 2.69141 2.07026 2.07051 2.09131 2.08475 2.09138 2.07257 2.13710 2.06831 2.07778 2.06205 2.08499 2.13614 2.08413 2.11612 2.08293 2.04764 2.08146 2.15408 2.08925 2.07986 2.11408 2.14400 2.07151 2.06768 2.10302 2.08910 2.09107 2.11245 2.06599 2.10474 2.11777 2.06421 2.10120 2.11991 2.07079 2.09249 2.07067 2.12790 2.08461 2.10459 2.05586 2.12273 2.10403 2.05127 2.12788 2.10689 2.07678 2.09952 2.12262 2.06964 2.09093 2.09862 2.09454 2.09003 2.09348 2.09680 2.09290 1.93985 1.95024 1.93983 1.88238 1.86577 1.88229 -0.00015 3.14132 -0.00013 3.14156 0.00025 -3.14155 -3.14122 0.00017 -3.14152 0.00003 -0.00005 3.14151 -0.00007 3.14134 -3.14146 -0.00005 -0.00019 -3.14158 3.14119 -0.00019 -0.00006 3.14142 3.14157 -0.00014 -3.14144 0.00013 0.00012 -3.14150 0.00028 -3.14140 -3.14122 0.00028 -0.00017 -3.14159 3.14132 -0.00009 -0.00017 3.14133 3.14152 -0.00016 0.00004 3.14159 -3.14144 0.00011 0.00006 -3.14151 3.14154 -0.00003 3.14133 -0.00023 -0.00017 3.14145 0.00009 -3.14146 3.14146 -0.00008 -0.00006 -3.14154 -3.14156 0.00015 0.00018 -3.14145 -3.14153 0.00003 -2.10852 -0.00475 2.09889 1.03319 3.13696 -1.04258 -0.00002 -3.14153 -3.14159 0.00010 -0.00006 3.14157 3.14151 -0.00005 0.00004 3.14155 -3.14158 -0.00007 -0.00005 -3.14157 3.14145 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.001746 0.000204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232733e-08 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 2 7 3 4 8 9 6 13 7 8 11 10 15 14 20 10 21 22 12 23 16 19 17 24 16 25 18 26 27 18 28 29 30 31 32 1.3618 1.375 1.4576 1.4673 1.4111 1.4489 1.4384 1.4235 1.4562 1.4198 1.4368 1.4516 1.4273 1.436 1.0974 1.3796 1.0967 1.0965 1.3963 1.0977 1.4439 1.5169 1.4037 1.0937 1.3915 1.0944 1.4029 1.0966 1.0972 1.4242 1.0955 1.0957 1.1067 1.1032 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 8 2 2 6 7 7 8 4 4 10 1 1 5 3 3 5 3 3 10 6 6 9 5 5 12 11 11 16 4 4 17 7 7 16 6 6 18 12 12 14 13 13 18 15 15 17 12 12 12 30 30 31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 7 3 4 4 8 9 9 6 13 13 8 11 11 10 15 15 5 14 14 5 20 20 10 21 21 9 22 22 12 23 23 16 19 19 17 24 24 16 25 25 18 26 26 14 27 27 18 28 28 17 29 29 30 31 32 31 32 32 118.748 122.4469 118.5036 119.0494 118.1463 119.4619 122.3918 119.4111 121.2481 119.3407 117.3227 119.2611 123.4161 119.7043 119.1666 121.1292 122.8434 118.6879 118.4687 120.4925 119.6946 119.8129 121.0336 118.3789 120.5875 121.3397 118.2761 120.3842 121.4604 118.6462 119.8934 118.6405 121.9236 119.4359 120.5866 117.7963 121.6171 120.5509 117.531 121.9182 120.7179 118.989 120.293 121.6185 118.5805 119.8011 120.2419 120.0051 119.753 119.9463 120.1367 119.917 111.1422 111.7459 111.1416 107.8526 106.8996 107.8478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 7 7 2 2 1 1 4 4 1 1 3 3 2 2 9 9 2 2 8 8 2 2 13 13 2 2 6 6 8 8 11 11 7 7 11 11 7 7 8 8 4 4 15 15 4 4 10 10 1 1 5 5 3 3 21 21 5 5 23 23 11 11 19 19 11 11 11 16 16 16 4 4 24 24 7 7 25 25 6 6 26 26 13 13 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 2 2 7 7 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 19 19 19 19 19 19 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 3 4 5 14 8 9 8 9 6 13 6 13 5 20 5 20 10 21 10 21 10 15 10 15 17 24 17 24 1 14 1 14 3 20 3 20 12 23 12 23 9 22 9 22 18 26 18 26 16 25 16 25 6 22 6 22 16 19 16 19 14 27 14 27 30 31 32 30 31 32 18 28 18 28 12 27 12 27 17 29 17 29 15 29 15 -0.0085 179.9842 -0.0081 179.9973 0.0146 -179.9976 -179.9781 0.0098 -179.9952 0.0042 -0.0022 179.9971 -0.0039 179.9888 -179.9914 0.0014 -0.0112 -180.0005 179.9761 -0.0132 -0.0041 179.9906 179.9965 -0.0087 -179.992 0.0068 0.0074 -179.9938 0.0179 -179.9874 -179.9778 0.0168 -0.0112 -180.0039 179.9844 -0.0084 -0.007 179.9877 179.9975 -0.0078 0.0029 180.0013 -179.9917 0.0066 0.0041 -179.9951 179.9988 -0.0005 179.9815 -0.0179 -0.0134 179.9872 0.0049 -179.9935 179.9939 -0.0045 -0.0063 -180.0058 -180.001 -0.0005 0.0101 -179.9882 -179.9904 0.0113 -120.8515 -0.3122 120.2205 59.1491 179.6883 -59.779 -0.0012 -179.9956 -180.0 0.0057 0.0 179.9983 179.9994 -0.0024 0.0021 179.9978 -179.9987 -0.003 -0.0036 -179.9992 179.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.353028 0.000000 2.393364 1.406818 0.000000 2.411310 1.412646 2.421836 0.000000 2.401155 2.785230 2.430189 4.197770 0.000000 3.701690 2.458565 2.802417 1.418860 5.057791 0.000000 1.346845 2.351973 2.760024 3.649757 1.401663 4.810495 0.000000 2.757688 2.411970 1.399232 3.695535 1.396621 4.201644 2.392757 0.000000 3.673695 2.440848 1.400344 2.796129 3.711714 2.415129 4.160285 2.432562 0.000000 4.178415 2.825468 2.421846 2.432725 4.852033 1.396153 5.001399 3.702730 1.389512 0.000000 3.678420 4.190787 3.727633 5.603426 1.406094 6.438111 2.437865 2.450706 4.883230 6.125172 0.000000 4.167479 5.016272 4.856933 6.396908 2.427042 7.410752 2.820802 3.715488 6.118532 7.278709 1.391566 0.000000 2.861093 2.468044 3.731684 1.411555 5.095459 2.421696 4.207866 4.879355 4.206711 3.702547 6.462984 7.028015 0.000000 2.374263 3.622415 4.152287 4.785064 2.395883 6.055398 1.392275 3.659189 5.552560 6.361736 2.771015 2.412062 5.044418 0.000000 4.858007 3.740015 4.207250 2.446908 6.430376 1.404835 6.068174 5.606475 3.699926 2.429358 7.820940 8.747825 2.779188 7.231958 0.000000 3.659477 4.787129 5.024601 6.052899 2.785385 7.245692 2.435383 4.181680 6.396572 7.378194 2.401644 1.388971 6.417876 1.397054 8.488635 0.000000 4.257476 3.748772 4.872673 2.451303 6.457848 2.802672 5.604301 6.126477 5.049575 4.198781 7.838189 8.424561 1.396556 6.412860 2.406370 7.795458 0.000000 5.082958 4.243486 5.063324 2.830847 7.028451 2.432984 6.400626 6.430459 4.848077 3.706351 8.434229 9.194399 2.412242 7.385884 1.392962 8.729278 1.388682 0.000000 5.658006 6.478097 6.201806 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15960 0.83038 0.87430 0.74590 0.95459 1.16776 0.84397 -0.14139 0.27581 0.27600 1.17425 0.81361 0.76551 0.36243 0.93336 0.91177 0.78839 -0.02225 0.28112 0.21867 1.17424 0.81376 0.76074 0.33770 0.94674 0.93994 0.78190 -0.15354 -0.27742 0.20557 1.17425 0.81366 0.75572 0.42050 0.93004 0.93531 0.78853 -0.15010 -0.13775 0.20935 1.17424 0.81373 0.76181 0.33682 0.94834 0.93861 0.77930 -0.16523 -0.21809 0.20177 1.17426 0.81375 0.75978 0.38696 0.94015 0.93633 0.77859 -0.22203 -0.23066 0.20086 1.17425 0.81375 0.76929 0.32376 0.89858 0.95037 0.79773 0.06939 0.07647 0.20825 1.17432 0.81380 0.74982 0.60627 0.93951 0.94854 0.74488 0.06206 0.21239 0.23756 1.17432 0.81396 0.74856 0.57042 0.93437 0.94099 0.76588 0.12434 0.16826 0.24949 1.17433 0.81391 0.75052 0.56893 0.94521 0.93706 0.75509 0.22120 0.09730 0.24685 1.17430 0.81392 0.74713 0.57111 0.92381 0.93974 0.78142 0.15794 0.22346 0.24885 1.17435 0.81394 0.75942 0.35956 0.92039 0.93358 0.75398 -0.12228 -0.27257 0.20748 1.17436 0.81395 0.75498 0.54614 0.94415 0.94294 0.73541 0.10252 0.16545 0.21977 1.17435 0.81394 0.75590 0.52952 0.93087 0.95225 0.74789 -0.00203 0.19924 0.22629 1.17434 0.81396 0.75156 0.54834 0.92870 0.94174 0.76369 0.10263 0.16734 0.24991 1.17436 0.81399 0.75273 0.55484 0.93844 0.93498 0.76112 0.14962 0.09823 0.24680 1.17437 0.81408 0.75425 0.51855 0.92855 0.94514 0.75643 -0.02652 0.13216 0.24659 1.17437 0.81408 0.75585 0.51978 0.94840 0.92921 0.75094 0.14179 -0.02701 0.23895 1.17414 0.81428 0.72535 0.71671 0.88650 0.93951 0.93212 0.15303 0.24544 0.23122 0.51977 0.22757 0.51997 0.24174 0.51975 0.23652 0.52005 0.23694 0.51503 0.20256 0.51661 0.21999 0.52010 0.23622 0.51990 0.23383 0.52050 0.24443 0.52097 0.24479 0.51394 0.26068 0.51378 0.25788 0.51158 0.24768 1.1043 1.6900 0.0472 2.0194 -85.6153 -97.3432 -116.0069 -0.0603 0.2398 -0.0021 14.0398 2.3120 -16.3517 -0.0603 0.2398 -0.0021 -7.1446 4.4205 0.8736 -9.6635 -6.9740 0.9235 1.0246 -0.2147 -0.6362 0.1219 -5900.3970 -1158.1668 -133.8842 -26.1836 3.7643 -4.4615 -0.6132 5.2805 0.2248 -1181.8467 -1224.1094 -266.8627 1.6310 -3.9678 -1.4366 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.361803 0.000000 2.471666 1.457620 0.000000 2.432037 1.467350 2.520884 0.000000 2.486503 2.819843 2.457698 4.287174 0.000000 3.738172 2.509001 2.881557 1.438405 5.144100 0.000000 1.374983 2.355044 2.805259 3.693461 1.456150 4.863941 0.000000 2.855509 2.461015 1.411149 3.798365 1.419752 4.292452 2.456406 0.000000 3.771806 2.510235 1.448858 2.882802 3.800238 2.468545 4.252349 2.506210 0.000000 4.239923 2.878341 2.462419 2.499099 4.919952 1.451612 5.062262 3.760051 1.379611 0.000000 3.772997 4.254065 3.794860 5.721229 1.436756 6.563527 2.495971 2.515295 5.020877 6.239118 0.000000 4.252763 5.074459 4.928476 6.502780 2.471443 7.526524 2.878349 3.785895 6.255804 7.390012 1.396315 0.000000 2.855728 2.519235 3.833414 1.423498 5.174952 2.470219 4.230650 4.979706 4.305843 3.796198 6.558698 7.107442 0.000000 2.418295 3.662621 4.241191 4.849470 2.485115 6.137103 1.435960 3.763768 5.688218 6.462139 2.842928 2.475391 5.070602 0.000000 4.903210 3.810785 4.308861 2.471301 6.537456 1.427309 6.135990 5.719750 3.769798 2.507310 7.965392 8.879742 2.831527 7.320755 0.000000 3.693250 4.810045 5.086404 6.109001 2.838542 7.318417 2.455494 4.257168 6.516956 7.463892 2.442776 1.443875 6.437595 1.391471 8.570730 0.000000 4.259278 3.803902 4.976320 2.455661 6.543586 2.842950 5.634247 6.231199 5.142418 4.294517 7.942439 8.511153 1.403714 6.443465 2.447726 7.820171 0.000000 5.113605 4.312634 5.170253 2.845370 7.132286 2.459875 6.457566 6.544822 4.928233 3.791199 8.566599 9.312307 2.452076 7.454069 1.402894 8.791018 1.424235 0.000000 5.768395 6.570853 6.313783 8.009443 3.873945 8.996380 4.394582 5.062946 7.568282 8.770809 2.547653 1.516864 8.621980 3.847002 10.365935 2.557022 10.025591 10.825887 0.000000 3.952919 3.463140 2.174855 4.690803 2.183871 4.941971 3.461292 1.097426 2.744275 4.117024 2.767653 4.156890 5.957994 4.661961 6.349767 4.922863 7.146016 7.315589 5.206212 0.000000 4.657397 3.494481 2.193761 3.979500 4.148965 3.467029 4.903508 2.735508 1.096750 2.155474 5.156033 6.491856 5.402592 6.321387 4.660596 6.974291 6.213454 5.905460 7.670570 2.515121 0.000000 5.336179 3.974748 3.460283 3.479886 5.903987 2.194926 6.138502 4.655771 2.153159 1.096549 7.167284 8.373357 4.662258 7.547212 2.721021 8.518832 4.915268 4.119156 9.712988 4.830877 2.492327 0.000000 4.664689 4.916334 4.156897 6.366739 2.186658 7.028127 3.484798 2.753826 5.166401 6.485024 1.097731 2.163919 7.344654 3.940636 8.453157 3.445174 8.696796 9.190926 2.765965 2.551212 5.065699 7.308738 0.000000 2.485219 2.709956 4.157691 2.162105 4.963603 3.449010 3.789650 5.075380 4.929587 4.658687 6.251468 6.597788 1.093739 4.363019 3.925019 5.753866 2.185499 3.454455 8.089424 6.132146 6.009029 5.606030 7.147195 0.000000 2.612531 3.970766 4.849574 4.906358 3.466012 6.294995 2.170844 4.624329 6.261062 6.847975 3.937200 3.477929 4.811843 1.094422 7.334657 2.178129 6.105025 7.259619 4.734412 5.599120 7.014277 7.944521 5.034859 3.932721 0.000000 5.871481 4.687041 4.932731 3.461484 7.291887 2.181047 7.040396 6.327321 4.098983 2.723998 8.694815 9.698630 3.928149 8.286097 1.096632 9.492667 3.445243 2.173196 11.158118 6.813911 4.804761 2.476579 9.081134 5.021589 8.363205 0.000000 4.574449 5.780134 6.156211 7.006404 3.935601 8.275502 3.449834 5.354324 7.594104 8.502645 3.427908 2.191854 7.183380 2.158105 9.477649 1.097157 8.530902 9.593056 2.737662 6.003797 8.069816 9.568612 4.341767 6.392900 2.515483 10.434780 0.000000 4.910109 4.686849 5.954251 3.447801 7.314331 3.938470 6.264023 7.145074 6.214222 5.390047 8.670905 9.106830 2.169944 6.884491 3.437150 8.275904 1.095533 2.185696 10.605832 8.105204 7.292603 5.992979 9.494236 2.525007 6.384001 4.347109 8.879795 0.000000 6.183793 5.408297 6.238341 3.941015 8.227949 3.452893 7.536812 7.623138 5.899035 4.675621 9.662237 10.398382 3.441757 8.495968 2.170726 9.846220 2.187579 1.095667 11.913150 8.367034 6.824942 4.817860 10.282261 4.360177 8.245613 2.506156 10.621800 2.514365 0.000000 6.236056 7.112705 6.942139 8.521494 4.519032 9.555261 4.892356 5.738235 8.217582 9.388928 3.281812 2.176365 9.053947 4.186167 10.901155 2.865193 10.448458 11.302320 1.106679 5.920491 8.351739 10.345036 3.541295 8.463174 4.956464 11.719085 2.777950 10.976803 12.379698 0.000000 6.293883 6.911698 6.422438 8.376617 4.103358 9.227750 4.932643 5.069013 7.546277 8.829059 2.668778 2.181263 9.136895 4.653901 10.633132 3.486042 10.534895 11.220371 1.103206 4.975183 7.489419 9.697690 2.423975 8.711930 5.627193 11.346188 3.813270 11.196627 12.315372 1.786163 0.000000 6.236652 7.111691 6.939080 8.520977 4.516542 9.553628 4.892711 5.734250 8.213631 9.385768 3.278283 2.176372 9.054965 4.189308 10.900012 2.869480 10.449610 11.302427 1.106699 5.914920 8.346595 10.341357 3.535346 8.465223 4.960991 11.717304 2.785514 10.978845 12.379976 1.778086 1.786125 0.000000 1.1155161 0.2042678 0.1728407 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9870 NPrTT= 51159 LenC2= 8688 LenP2D= 28756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.09D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.215453072196 -747.307887192060 -0.092434119864 -747.449720729234 -0.141833537174 -747.449647832963 0.000072896271 -747.466584590041 -0.016936757078 -747.467152649122 -0.000568059081 -747.467229756921 -0.000077107799 -747.467249190762 -0.000019433841 -747.467251254022 -0.000002063260 -747.467083673001 0.000167581021 -747.467083718573 -0.000000045572 -747.467083842777 -0.000000124204 -747.467083950076 -0.000000107299 -747.467083963115 -0.000000013039 -747.467083964346 -0.000000001231 -747.467083964485 -0.000000000139 -747.467083964513 -0.000000000028 -747.467083965 17 7.450502165859e+02 -4.241570046058e+03 1.496523350802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34475856e-01 6.64895016e-01 1.85682542e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 6 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 -0.025353910 -0.026355095 -0.000097309 0.026663490 -0.014972186 0.000021066 0.026457569 0.019168249 -0.000023566 -0.023681150 -0.024881105 0.000012769 0.006930550 0.032392516 0.000755928 -0.010302672 -0.013422467 0.000009270 -0.014206695 -0.008077503 -0.000126348 -0.001838193 0.011819381 -0.000093606 -0.036412766 0.020933205 -0.000018718 0.025764765 0.038576456 0.000006500 0.014058539 -0.000357491 -0.000102712 0.010391985 0.030734614 -0.002031888 0.001133818 -0.014545712 0.000009529 0.025396484 -0.033091256 0.000556073 -0.015382171 -0.003782639 -0.000023240 -0.023797567 -0.028010702 0.000559916 0.012561903 -0.014258850 0.000008549 -0.017257351 0.012542024 0.000000536 0.007839566 0.001469455 -0.003885085 0.000732989 0.004968982 0.000013039 0.004264518 0.004583448 0.000004869 -0.005595911 0.002249184 0.000002530 0.001088254 0.005691290 -0.000482146 0.007453023 0.001510785 -0.000000508 -0.005419404 -0.002761483 -0.000136264 -0.001195383 0.006259804 -0.000000252 0.004773503 -0.003840903 -0.000324373 -0.001161957 -0.006252238 -0.000001794 -0.006859134 -0.000963931 -0.000002944 0.004333048 -0.004559123 -0.000334135 0.002590007 0.005917291 -0.000392226 0.006030255 0.001316000 0.006116541 0.038576456 0.013105433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.489850189003 -747.489927055682 -0.000076866678 -747.489841155611 0.000085900070 -747.489840927569 0.000000228043 -747.489841336678 -0.000000409110 -747.489841405725 -0.000000069047 -747.489841440222 -0.000000034497 -747.489841441472 -0.000000001250 -747.489841441584 -0.000000000111 -747.489841441566 0.000000000018 -747.489841442 10 7.436125445361e+02 -4.197312319047e+03 1.475249425370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.993613 -9.945083 -9.941408 -9.924616 -9.923630 -9.923324 -9.920674 -9.919084 -9.914834 -9.912396 -9.911976 -9.910824 -9.909073 -9.908121 -9.907036 -9.906355 -9.905571 -9.899947 -9.897618 -0.866812 -0.792207 -0.775301 -0.754780 -0.722118 -0.706374 -0.681737 -0.677324 -0.652957 -0.628225 -0.591009 -0.571581 -0.556812 -0.541705 -0.532325 -0.500861 -0.475803 -0.467896 -0.443507 -0.431505 -0.424422 -0.406604 -0.396099 -0.385498 -0.382835 -0.381708 -0.374458 -0.372294 -0.364578 -0.359202 -0.343846 -0.342510 -0.338682 -0.317722 -0.309233 -0.302545 -0.300199 -0.294381 -0.290698 -0.264719 -0.241274 -0.228517 -0.203083 -0.202872 -0.190542 -0.097091 -0.068395 -0.041142 -0.026555 -0.010291 0.011807 0.058644 0.089612 0.091603 0.105526 0.108783 0.110019 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1.238783 1.276000 1.292620 1.318750 1.332884 1.378501 1.429236 1.443585 1.480928 1.533908 22.255558 22.407208 22.477461 22.517957 22.568870 22.579299 22.585203 22.599169 22.634026 22.663201 22.679661 22.692839 22.717218 22.752282 22.761490 22.777663 22.786255 22.802087 31.583044 22.045136 15.952756 15.953518 15.953129 15.953049 15.956116 15.952847 15.953490 15.952523 15.953473 15.954620 15.954783 15.953712 15.955584 15.954442 15.953886 15.955658 15.953966 15.955919 1.787738 1.495651 1.571799 1.569179 1.573043 1.603954 1.615618 1.622164 1.672405 1.564249 1.579433 1.555302 1.483211 1.426161 1.496311 1.512587 1.329037 1.157350 1.495101 1.209526 1.322342 1.373768 1.287598 1.412787 0.934445 1.321599 1.308434 0.965706 1.363433 1.388234 1.219005 1.385876 0.964204 1.513779 1.408489 1.012931 1.497254 1.509307 1.189694 1.087321 1.173305 1.170105 1.259082 1.896441 1.302706 1.493031 1.439245 1.460374 1.475626 1.470606 1.580023 1.674977 1.076511 1.069048 1.191875 1.174741 1.359011 1.614149 1.212514 1.144581 1.155306 1.177543 1.141080 1.843054 1.253701 1.314404 1.328339 0.929761 1.106297 1.495680 1.660250 1.368945 1.212638 1.313216 1.314286 1.230144 1.501230 1.081497 1.280556 1.235621 1.543992 1.478659 1.335023 1.648551 1.712244 1.369466 1.631856 1.427333 1.741851 1.355962 1.802999 1.838860 1.424922 1.770617 2.194312 1.691729 1.395574 2.130663 2.046446 1.735196 1.818367 1.988820 1.519256 1.449747 1.739637 2.110461 1.726967 1.494892 2.162659 1.480052 2.265206 2.275644 2.220596 1.511871 2.170718 2.081150 2.262929 1.501287 1.484904 2.088107 2.017901 1.561643 2.778431 1.539969 2.563946 2.636860 2.412054 2.251580 1.557135 3.010304 2.398974 2.767056 2.499390 3.078513 3.141649 2.762755 2.051057 2.580401 2.286420 2.083510 2.112932 2.075830 2.278587 2.485390 2.263289 2.600135 2.722303 2.819094 2.872593 2.941571 3.009013 2.966475 2.927990 2.849179 2.896413 2.975157 2.771978 2.689922 2.526484 2.868933 2.809848 2.780489 3.025348 2.666488 2.728775 2.849508 2.644840 2.952985 2.685029 2.806269 2.991950 2.762230 2.775959 2.869005 2.849321 2.903754 2.894579 4.158704 57.412996 57.411254 57.408200 57.412050 57.407125 57.402375 57.404862 57.408455 57.393784 57.406204 57.404746 57.402726 57.400117 57.397369 57.396595 57.392645 57.382710 57.379178 80.067157 7.436125445361D+02 PT2565.700S Thu May 4 23:05:13 2017 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 N C 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 0.013085 -0.226875 0.470378 0.260486 0.428705 0.462009 -0.081822 -0.489158 -0.490574 -0.510402 -0.581686 0.472144 -0.399665 -0.328229 -0.442208 -0.425115 -0.243609 -0.246367 -0.818313 0.252661 0.238292 0.243731 0.243006 0.282413 0.263395 0.243684 0.246265 0.235075 0.234234 0.225379 0.228345 0.240739 0.00000 -9.92332 -9.92067 -9.91908 -9.91483 -9.91240 -9.91198 -9.91082 -9.90907 -9.90812 -9.90704 -9.90635 -9.90557 -9.89995 -9.89762 -0.86681 -0.79221 -0.77530 -0.75478 -0.72212 -0.70637 -0.68174 -0.67732 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15972 0.83027 0.88100 0.77421 0.94391 1.14381 0.84168 -0.08964 0.25287 0.28532 1.17436 0.81367 0.76050 0.45340 0.91302 0.89198 0.77224 -0.01338 0.25395 0.22504 1.17434 0.81385 0.75598 0.40648 0.92978 0.91192 0.77275 -0.15255 -0.28860 0.21151 1.17433 0.81372 0.75225 0.47521 0.90733 0.92558 0.77656 -0.14902 -0.14906 0.21739 1.17434 0.81384 0.75715 0.40223 0.92902 0.91400 0.77142 -0.15705 -0.24597 0.20913 1.17435 0.81382 0.75497 0.45990 0.92530 0.91363 0.76846 -0.21349 -0.22852 0.20880 1.17437 0.81382 0.76388 0.41513 0.87859 0.92439 0.77915 0.06462 0.06049 0.21744 1.17436 0.81386 0.74936 0.60865 0.92864 0.94119 0.74430 0.05970 0.21213 0.24485 1.17436 0.81400 0.74900 0.57110 0.92534 0.92836 0.76543 0.11323 0.15985 0.25274 1.17438 0.81396 0.75080 0.57260 0.94224 0.91657 0.75284 0.19898 0.09916 0.24976 1.17436 0.81395 0.74795 0.57904 0.91025 0.93499 0.77629 0.18342 0.22137 0.25801 1.17443 0.81400 0.75747 0.40007 0.90664 0.91412 0.74811 -0.10841 -0.25867 0.20986 1.17438 0.81397 0.75476 0.55359 0.94324 0.93260 0.73602 0.10043 0.15472 0.22379 1.17439 0.81398 0.75541 0.54387 0.92450 0.93909 0.74666 0.00900 0.18891 0.23210 1.17438 0.81399 0.75156 0.55675 0.91881 0.93535 0.75987 0.10338 0.16199 0.25432 1.17440 0.81403 0.75221 0.57172 0.93435 0.91739 0.75573 0.10169 0.06952 0.25065 1.17441 0.81412 0.75381 0.53545 0.91783 0.93531 0.75119 -0.02415 0.13238 0.25025 1.17442 0.81413 0.75511 0.53573 0.93803 0.91637 0.74835 0.13665 -0.02115 0.24455 1.17419 0.81431 0.72317 0.73460 0.87400 0.93402 0.92468 0.15315 0.25571 0.22638 0.51517 0.23263 0.51545 0.25134 0.51548 0.24878 0.51582 0.24565 0.51101 0.20301 0.51270 0.22587 0.51612 0.24509 0.51533 0.25062 0.51601 0.25434 0.51609 0.25592 0.50731 0.26075 0.51134 0.26192 0.50728 0.26059 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 N C 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 -0.023152 -0.244763 0.464540 0.255702 0.431910 0.422779 -0.091868 -0.477049 -0.453422 -0.471286 -0.599625 0.442382 -0.387506 -0.327928 -0.430401 -0.341686 -0.240597 -0.242188 -0.814218 0.252203 0.233207 0.235742 0.238531 0.285976 0.261431 0.238791 0.234052 0.229650 0.227992 0.231933 0.226740 0.232127 0.00000 4.86767590e-01 6.21152485e-01 -1.11127391e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2372 1.5788 -0.0282 2.0060 -84.6134 -96.8316 -117.3672 -0.5062 0.0409 -0.3804 14.9907 2.7725 -17.7632 -0.5062 0.0409 -0.3804 2.9202 4.1814 0.0921 -9.1139 -8.4907 0.1329 1.6888 -1.9526 -0.1759 0.1863 -5979.7462 -1213.2702 -137.3641 -35.5911 -0.9417 -0.3690 6.7661 -2.4689 12.9792 -1217.7878 -1266.1302 -281.1817 -0.9072 -1.1287 -8.3053 0 -747.4898414 8.131E-9 1.95E-5 11.145184,2.0612932,-13.2064772,-0.3763383,0.0304226,-0.2828343 C01 [X(C18H13N1)] 0.4867676 0.6211525 -0.0111127 @ -0.000039568 0.000023430 -0.000000544 0.000050804 -0.000024185 -0.000000874 0.000041360 -0.000008976 0.000000144 -0.000061154 0.000024641 0.000000199 0.000039556 0.000008840 0.000007634 0.000013226 -0.000053650 0.000002076 0.000046005 -0.000016248 -0.000002547 -0.000051444 0.000001921 0.000004627 -0.000056892 0.000003360 0.000004659 0.000032113 0.000032906 0.000002107 -0.000042915 0.000011997 0.000001026 0.000013705 -0.000042156 -0.000011383 -0.000001531 -0.000024467 -0.000003137 -0.000005945 0.000027450 -0.000000038 -0.000004092 -0.000002072 -0.000000004 0.000015523 0.000043714 0.000004139 0.000008242 -0.000001091 -0.000003402 0.000008164 -0.000005148 -0.000002909 -0.000017285 0.000011052 -0.000005254 0.000001551 0.000000837 0.000002385 0.000005766 -0.000005128 0.000004385 -0.000011684 -0.000014327 0.000003540 0.000000671 0.000002274 0.000000045 0.000009409 0.000005499 -0.000004307 0.000003584 0.000004551 -0.000006711 -0.000001494 -0.000010943 0.000000999 0.000004988 0.000003305 -0.000005645 -0.000001290 -0.000004418 -0.000005681 0.000003299 -0.000013183 -0.000002204 0.000000915 0.000011981 0.000003512 -0.000011838 0.000004359 0.000005493 0.000008252 0.000003875 0.000007668 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000036632 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9720.inp" -scrdir="/scratch/" chk=000036632-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 000036632 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 14 12 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 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 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 2 0 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 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| 0.000062 0.000020 0.012662 0.002046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164428e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.9605022207 216 508 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.361803 0.000000 2.471666 1.457620 0.000000 2.432037 1.467350 2.520884 0.000000 2.486503 2.819843 2.457698 4.287175 0.000000 3.738171 2.509000 2.881556 1.438404 5.144100 0.000000 1.374982 2.355043 2.805260 3.693461 1.456151 4.863941 0.000000 2.855509 2.461015 1.411149 3.798365 1.419752 4.292452 2.456406 0.000000 3.771806 2.510236 1.448858 2.882803 3.800237 2.468546 4.252349 2.506210 0.000000 4.239922 2.878341 2.462418 2.499099 4.919952 1.451612 5.062261 3.760051 1.379611 0.000000 3.772996 4.254065 3.794860 5.721229 1.436755 6.563526 2.495971 2.515294 5.020876 6.239117 0.000000 4.252763 5.074459 4.928476 6.502780 2.471443 7.526523 2.878350 3.785895 6.255804 7.390011 1.396315 0.000000 2.855727 2.519234 3.833415 1.423499 5.174952 2.470219 4.230650 4.979706 4.305844 3.796199 6.558697 7.107442 0.000000 2.418296 3.662621 4.241192 4.849471 2.485116 6.137103 1.435960 3.763769 5.688218 6.462139 2.842928 2.475391 5.070602 0.000000 4.903209 3.810785 4.308860 2.471300 6.537455 1.427309 6.135989 5.719749 3.769798 2.507310 7.965392 8.879741 2.831527 7.320755 0.000000 3.693251 4.810046 5.086404 6.109002 2.838543 7.318417 2.455494 4.257168 6.516956 7.463891 2.442776 1.443875 6.437595 1.391472 8.570730 0.000000 4.259278 3.803902 4.976320 2.455661 6.543586 2.842949 5.634246 6.231198 5.142418 4.294517 7.942439 8.511153 1.403714 6.443465 2.447725 7.820171 0.000000 5.113605 4.312634 5.170254 2.845370 7.132287 2.459875 6.457566 6.544822 4.928233 3.791199 8.566599 9.312308 2.452077 7.454069 1.402894 8.791018 1.424235 0.000000 5.768395 6.570853 6.313784 8.009444 3.873945 8.996380 4.394583 5.062946 7.568281 8.770809 2.547653 1.516864 8.621980 3.847003 10.365935 2.557021 10.025591 10.825887 0.000000 3.952919 3.463141 2.174855 4.690804 2.183871 4.941971 3.461292 1.097426 2.744275 4.117024 2.767652 4.156889 5.957995 4.661961 6.349767 4.922862 7.146016 7.315589 5.206211 0.000000 4.657397 3.494481 2.193761 3.979499 4.148964 3.467029 4.903508 2.735508 1.096750 2.155474 5.156032 6.491855 5.402592 6.321387 4.660596 6.974291 6.213454 5.905460 7.670570 2.515122 0.000000 5.336179 3.974748 3.460283 3.479886 5.903987 2.194926 6.138502 4.655771 2.153159 1.096549 7.167283 8.373357 4.662259 7.547213 2.721022 8.518832 4.915268 4.119156 9.712988 4.830877 2.492327 0.000000 4.664690 4.916335 4.156898 6.366740 2.186658 7.028127 3.484799 2.753827 5.166401 6.485024 1.097732 2.163919 7.344654 3.940637 8.453157 3.445174 8.696796 9.190927 2.765965 2.551212 5.065699 7.308739 0.000000 2.485219 2.709956 4.157691 2.162105 4.963602 3.449010 3.789649 5.075380 4.929587 4.658687 6.251468 6.597788 1.093738 4.363019 3.925018 5.753866 2.185499 3.454455 8.089424 6.132146 6.009029 5.606030 7.147195 0.000000 2.612531 3.970766 4.849575 4.906359 3.466013 6.294995 2.170844 4.624329 6.261062 6.847975 3.937200 3.477929 4.811843 1.094422 7.334657 2.178129 6.105025 7.259619 4.734412 5.599120 7.014277 7.944521 5.034859 3.932721 0.000000 5.871480 4.687040 4.932731 3.461483 7.291886 2.181047 7.040396 6.327321 4.098983 2.723999 8.694814 9.698630 3.928150 8.286097 1.096632 9.492667 3.445242 2.173196 11.158118 6.813912 4.804762 2.476579 9.081134 5.021589 8.363205 0.000000 4.574449 5.780134 6.156212 7.006405 3.935602 8.275502 3.449834 5.354325 7.594105 8.502645 3.427909 2.191855 7.183380 2.158105 9.477649 1.097157 8.530902 9.593057 2.737662 6.003798 8.069817 9.568613 4.341767 6.392901 2.515483 10.434780 0.000000 4.910108 4.686849 5.954252 3.447802 7.314331 3.938469 6.264022 7.145073 6.214223 5.390047 8.670905 9.106830 2.169944 6.884491 3.437150 8.275904 1.095533 2.185697 10.605832 8.105204 7.292603 5.992980 9.494236 2.525007 6.384002 4.347109 8.879795 0.000000 6.183793 5.408297 6.238341 3.941014 8.227948 3.452893 7.536811 7.623137 5.899035 4.675621 9.662236 10.398382 3.441757 8.495969 2.170725 9.846220 2.187579 1.095666 11.913150 8.367034 6.824942 4.817860 10.282261 4.360177 8.245614 2.506156 10.621801 2.514365 0.000000 6.236057 7.112705 6.942140 8.521494 4.519032 9.555261 4.892357 5.738236 8.217582 9.388928 3.281813 2.176365 9.053947 4.186167 10.901154 2.865193 10.448458 11.302321 1.106680 5.920491 8.351739 10.345036 3.541295 8.463174 4.956464 11.719085 2.777950 10.976803 12.379698 0.000000 6.293884 6.911699 6.422438 8.376617 4.103358 9.227750 4.932643 5.069014 7.546277 8.829058 2.668779 2.181263 9.136895 4.653901 10.633131 3.486041 10.534894 11.220372 1.103206 4.975182 7.489419 9.697691 2.423975 8.711930 5.627193 11.346188 3.813270 11.196628 12.315372 1.786164 0.000000 6.236652 7.111692 6.939081 8.520978 4.516543 9.553628 4.892712 5.734251 8.213632 9.385768 3.278284 2.176373 9.054965 4.189308 10.900012 2.869480 10.449610 11.302428 1.106700 5.914920 8.346596 10.341357 3.535347 8.465223 4.960992 11.717304 2.785514 10.978846 12.379977 1.778086 1.786126 0.000000 C18H13N 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,13,16,10,9,14,11,8,12,6,3,5,4,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:32N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;;s4;s1s5;s3s5;s3;s6s9;s5;s11;s4;s7;s6;s12s14;s13;s15s17;s12;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1155160 0.2042678 0.1728407 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= 9870 NPrTT= 51159 LenC2= 8688 LenP2D= 28756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.09D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.262201860047 -747.345805030160 -0.083603170113 -747.466771652150 -0.120966621991 -747.470901960442 -0.004130308292 -747.488996444849 -0.018094484406 -747.489880212507 -0.000883767659 -747.489900804357 -0.000020591850 -747.489920573293 -0.000019768936 -747.489923426773 -0.000002853480 -747.489837014202 0.000086412572 -747.489837005278 0.000000008924 -747.489837189413 -0.000000184135 -747.489837261682 -0.000000072269 -747.489837273244 -0.000000011563 -747.489837274291 -0.000000001047 -747.489837274327 -0.000000000036 -747.489837274341 -0.000000000014 -747.489837274 17 7.436125605769e+02 -4.197312318311e+03 1.475249418240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.83D-15 1.01D-09 XBig12= 1.43D+03 2.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.83D-15 1.01D-09 XBig12= 2.12D+02 2.28D+00. 96 vectors produced by pass 2 Test12= 9.83D-15 1.01D-09 XBig12= 1.85D+00 1.56D-01. 96 vectors produced by pass 3 Test12= 9.83D-15 1.01D-09 XBig12= 5.86D-04 2.43D-03. 77 vectors produced by pass 4 Test12= 9.83D-15 1.01D-09 XBig12= 6.96D-08 2.57D-05. 16 vectors produced by pass 5 Test12= 9.83D-15 1.01D-09 XBig12= 1.30D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.01D-09 XBig12= 3.63D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.869 -1.082 211.362 0.020 -0.003 79.729 823.305 -5.922 497.740 0.055 -0.016 122.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2122.500S Thu May 4 23:14:27 2017 -13.99361 -9.94508 -9.94141 -9.92462 -9.92363 -9.92332 -9.92067 -9.91908 -9.91483 -9.91240 -9.91198 -9.91082 -9.90907 -9.90812 -9.90704 -9.90635 -9.90557 -9.89995 -9.89762 -0.86681 -0.79221 -0.77530 -0.75478 -0.72212 -0.70637 -0.68174 -0.67732 -0.65296 -0.62823 -0.59101 -0.57158 -0.55681 -0.54171 -0.53232 -0.50086 -0.47580 -0.46790 -0.44351 -0.43150 -0.42442 -0.40660 -0.39610 -0.38550 -0.38283 -0.38171 -0.37446 -0.37229 -0.36458 -0.35920 -0.34385 -0.34251 -0.33868 -0.31772 -0.30923 -0.30254 -0.30020 -0.29438 -0.29070 -0.26472 -0.24127 -0.22852 -0.20308 -0.20287 -0.19054 -0.09709 -0.06840 -0.04114 -0.02656 -0.01029 0.01181 0.05864 0.08961 0.09160 0.10553 0.10878 0.11002 0.11006 0.12642 0.13431 0.14047 0.14387 0.14840 0.14927 0.15714 0.16652 0.16836 0.17491 0.18812 0.19424 0.20047 0.20878 0.22044 0.22248 0.22987 0.24055 0.24270 0.24927 0.25653 0.25773 0.26763 0.27768 0.27966 0.28706 0.29402 0.29551 0.30802 0.31177 0.31258 0.32192 0.33169 0.33338 0.34419 0.34452 0.35537 0.35789 0.36476 0.36619 0.37178 0.37538 0.37988 0.38085 0.38119 0.38973 0.39086 0.39894 0.40197 0.40273 0.41120 0.41634 0.42178 0.43183 0.44243 0.44403 0.44853 0.46717 0.48514 0.48941 0.49301 0.49566 0.50579 0.51029 0.53569 0.53986 0.55446 0.57001 0.58951 0.59430 0.60308 0.62122 0.63604 0.64528 0.65684 0.66383 0.67603 0.70329 0.70937 0.72007 0.72695 0.74497 0.76661 0.78480 0.80011 0.84844 0.85742 0.87950 0.90710 0.92009 0.94543 0.95831 0.96777 0.97862 0.98428 0.99893 1.01561 1.02382 1.02517 1.03802 1.06076 1.06655 1.09495 1.10730 1.11931 1.14673 1.16661 1.18699 1.19424 1.21742 1.23878 1.27600 1.29262 1.31875 1.33288 1.37850 1.42924 1.44358 1.48093 1.53391 22.25556 22.40721 22.47746 22.51796 22.56887 22.57930 22.58520 22.59917 22.63403 22.66320 22.67966 22.69284 22.71722 22.75228 22.76149 22.77766 22.78626 22.80209 31.58304 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 N C 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 -0.023155 -0.244769 0.464549 0.255694 0.431904 0.422783 -0.091851 -0.477055 -0.453428 -0.471280 -0.599623 0.442382 -0.387495 -0.327930 -0.430405 -0.341693 -0.240597 -0.242189 -0.814216 0.252205 0.233209 0.235739 0.238532 0.285975 0.261431 0.238791 0.234052 0.229650 0.227993 0.231932 0.226740 0.232125 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 N C C C C C C C C C C C C C C C C C C -0.023155 -0.244769 0.464549 0.255694 0.431904 0.422783 -0.091851 -0.224850 -0.220219 -0.235542 -0.361090 0.442382 -0.101519 -0.066499 -0.191614 -0.107641 -0.010948 -0.014196 -0.123419 0.00000 4.89280236e-01 6.19267543e-01 -7.96625043e-05 4.07868900e+02 -1.08189587e+00 2.11361841e+02 2.04976069e-02 -3.00010110e-03 7.97291551e+01 -0.0005 0.0004 0.0008 2.9651 6.8366 16.0948 53.4725 79.5304 96.5160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4679 79.5292 96.5085 131.9532 137.8827 174.2328 229.6663 241.1677 274.6308 333.8504 349.3121 367.2135 400.2577 433.2570 456.3883 482.1935 493.0816 500.7996 525.4633 532.8120 560.8777 597.9770 618.8256 646.2760 706.0050 708.5423 743.8956 761.8762 765.1208 782.4295 790.9166 823.1707 824.3863 845.3799 874.5935 880.0669 900.2483 937.1080 937.8498 970.8484 982.8791 985.9345 993.8425 1006.4187 1009.9181 1035.4721 1048.7278 1098.2858 1140.1278 1144.9569 1170.3863 1180.2999 1196.6987 1221.6282 1230.2609 1247.5011 1270.7453 1300.9192 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