Gaussian 09 GINC-KIMIK2031 CBGUSER 000224499 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.04779999999988 0 1 AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1874.inp" -scrdir="/scratch/" chk=000224499.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224499 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 35 14 14 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 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 12 16 5 7 8 6 11 25 6 17 18 19 20 9 21 22 10 23 24 26 27 28 29 30 31 12 13 14 15 32 16 33 16 34 1.7237 1.7227 1.4959 1.5002 1.5021 1.482 1.4044 1.0219 1.547 1.1105 1.1114 1.1152 1.113 1.5292 1.1143 1.1112 1.5292 1.1127 1.1116 1.0953 1.0988 1.095 1.0961 1.0989 1.0947 1.4196 1.4182 1.3932 1.3903 1.0895 1.3953 1.0924 1.3994 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 5 5 7 6 6 11 3 3 3 6 6 17 4 4 4 5 5 19 3 3 3 9 9 21 3 3 3 10 10 23 7 7 7 26 26 27 8 8 8 29 29 30 4 4 12 1 1 11 11 11 15 12 12 16 13 13 16 2 2 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 11 25 25 6 17 18 17 18 18 5 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 11 14 14 15 32 32 16 33 33 16 34 34 14 15 15 112.0838 111.0657 111.5334 120.2829 113.261 116.5584 106.8103 113.6826 110.586 110.4599 109.5274 105.7714 112.6146 107.7883 110.0286 109.8911 110.6675 105.5707 110.1093 107.8874 112.8419 108.9871 110.2944 106.5673 109.8154 108.48 112.7678 108.9765 110.1807 106.4938 112.2193 110.814 110.9856 106.9984 107.8075 107.8119 112.0554 110.9009 111.0816 106.768 107.8778 107.9523 120.6443 121.5996 117.5792 120.099 117.9398 121.9612 120.9337 119.5157 119.542 118.4405 120.663 120.8963 119.538 120.3369 120.125 119.1824 119.2762 121.5413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 25 25 25 6 6 25 25 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 13 13 4 4 12 12 1 1 11 11 11 11 32 32 12 12 33 33 13 13 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 17 18 6 17 18 9 21 22 9 21 22 10 23 24 10 23 24 5 19 20 5 19 20 12 13 12 13 4 19 20 4 19 20 4 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 2 15 2 15 2 14 2 14 -141.8305 96.08 -22.7217 92.6662 -29.4233 -148.225 72.4279 -168.74 -51.2838 -162.3256 -43.4935 73.9628 -158.9238 -39.9204 77.7841 75.2659 -165.7306 -48.0262 72.4972 -166.1218 -51.476 -72.0495 49.3314 163.9773 -160.4814 24.4695 -17.0479 167.903 178.222 58.0457 -58.1589 -57.683 -177.8593 65.9361 58.4287 -61.7476 -177.9521 -68.9498 50.5965 170.3528 172.8935 -67.5602 52.196 56.2302 175.7765 -64.4672 -68.5258 50.6782 170.7323 172.7763 -68.0197 52.0344 56.2728 175.4768 -64.4691 5.587 -174.3168 -179.17 0.9263 174.4072 -4.5202 -0.7877 -179.715 179.4366 -0.3946 -0.6576 179.5111 0.3997 -179.5513 179.3268 -0.6242 -179.7035 0.2351 0.1274 -179.9341 179.827 -0.1115 -0.2219 179.8396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47974 LenC2= 8532 LenP2D= 26881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.88D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00234 0.00259 0.00383 0.00451 0.00493 0.00498 0.00688 0.01495 0.01647 0.01817 0.01891 0.01995 0.02041 0.02106 0.02123 0.02145 0.02165 0.02169 0.03926 0.04271 0.04374 0.04609 0.05368 0.05403 0.05413 0.05437 0.05519 0.05566 0.05618 0.05645 0.08972 0.09348 0.09402 0.09474 0.12616 0.12683 0.12894 0.12947 0.14715 0.15880 0.15957 0.15991 0.16002 0.16009 0.16010 0.16033 0.16043 0.16157 0.16783 0.19248 0.20112 0.21716 0.22189 0.22502 0.22759 0.23704 0.24347 0.24592 0.24998 0.25057 0.27923 0.28794 0.29563 0.29847 0.30788 0.31653 0.32087 0.32239 0.32315 0.32422 0.32452 0.32469 0.32681 0.32827 0.33539 0.33699 0.33822 0.33955 0.34132 0.34228 0.34274 0.34485 0.34602 0.34698 0.34743 0.35154 0.36994 0.40644 0.42373 0.44155 0.45371 0.45956 0.46340 0.48335 0.50094 RFO step: Lambda=-1.27961320D-08. 1 2 0.00078731 0.00000028 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.47134 3.44899 2.80086 2.81193 2.81363 2.77050 2.62181 1.92878 2.93691 2.11020 2.08760 2.08607 2.09274 2.91088 2.08831 2.11557 2.91130 2.09176 2.11588 2.08909 2.08603 2.09007 2.08789 2.08589 2.09008 2.70050 2.70220 2.64890 2.66321 2.06609 2.66360 2.06491 2.65893 2.06688 1.98429 1.96570 1.97459 2.17988 2.06750 2.03539 1.93694 1.96043 1.90832 1.91218 1.88744 1.85542 1.98364 1.89743 1.91821 1.88777 1.91856 1.85332 1.97011 1.87846 1.94480 1.89170 1.91734 1.85672 1.97555 1.88023 1.94145 1.89109 1.91714 1.85323 1.95458 1.92097 1.92774 1.88487 1.87567 1.89833 1.95369 1.92250 1.92738 1.88297 1.87666 1.89894 2.11220 2.14809 2.02279 2.06146 2.06454 2.15719 2.12423 2.08521 2.07374 2.06076 2.10500 2.11742 2.08774 2.09558 2.09985 2.07790 2.09164 2.11364 -2.50762 1.62831 -0.42704 1.50016 -0.64710 -2.70244 1.29040 -2.90610 -0.87677 -2.72181 -0.63512 1.39420 -2.68222 -0.59179 1.43253 1.32064 -2.87211 -0.84779 1.42361 -2.75631 -0.73469 -1.68586 0.41740 2.43902 3.13911 0.01354 -0.03407 3.12355 -3.08042 1.09408 -0.92230 -0.90559 -3.01428 1.25253 1.10970 -0.99900 -3.01537 -1.08164 1.01527 3.11166 3.12251 -1.06377 1.03262 1.10053 -3.08575 -0.98935 -1.08321 1.01176 3.10967 3.11578 -1.07244 1.02547 1.09841 -3.08981 -0.99189 0.01503 -3.12401 -3.14149 0.00266 3.11904 -0.02410 -0.00728 3.13276 -3.13650 0.00274 0.00253 -3.14141 0.00668 -3.13955 -3.13337 0.00358 3.14157 -0.00337 0.00234 3.14059 3.13711 -0.00110 0.00017 -3.13804 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 -0.00007 -0.00003 -0.00001 0.00006 0.00002 0.00007 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0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00008 0.00001 0.00008 0.00005 0.00004 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00007 0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00002 -0.00001 0.00002 0.00004 -0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00074 -0.00064 -0.00066 -0.00060 -0.00051 -0.00052 0.00029 0.00031 0.00029 0.00016 0.00018 0.00016 -0.00007 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-0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00004 0.00004 -0.00008 0.00002 -0.00005 0.00001 0.00003 0.00004 -0.00007 0.00003 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 -0.00007 0.00010 -0.00004 0.00001 0.00002 -0.00013 0.00009 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 -0.00109 -0.00107 -0.00107 -0.00084 -0.00081 -0.00082 0.00034 0.00035 0.00034 0.00013 0.00015 0.00014 -0.00021 -0.00020 -0.00017 0.00004 0.00006 0.00009 0.00037 0.00035 0.00034 -0.00054 -0.00055 -0.00056 -0.00054 -0.00062 0.00035 0.00027 0.00009 0.00011 0.00011 0.00011 0.00013 0.00012 0.00008 0.00010 0.00009 0.00029 0.00023 0.00022 0.00026 0.00020 0.00018 0.00026 0.00020 0.00019 0.00015 0.00010 0.00008 0.00012 0.00006 0.00005 0.00010 0.00004 0.00003 -0.00007 -0.00003 0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00006 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00007 0.00004 3.47141 3.44895 2.80087 2.81199 2.81370 2.77056 2.62183 1.92878 2.93689 2.11020 2.08762 2.08609 2.09276 2.91085 2.08832 2.11554 2.91129 2.09176 2.11585 2.08909 2.08604 2.09007 2.08788 2.08589 2.09008 2.70046 2.70221 2.64890 2.66322 2.06608 2.66362 2.06488 2.65889 2.06687 1.98418 1.96570 1.97448 2.17983 2.06749 2.03547 1.93692 1.96047 1.90833 1.91215 1.88746 1.85540 1.98357 1.89743 1.91823 1.88778 1.91859 1.85330 1.97010 1.87850 1.94478 1.89169 1.91735 1.85671 1.97549 1.88027 1.94143 1.89111 1.91715 1.85323 1.95460 1.92102 1.92778 1.88478 1.87570 1.89827 1.95371 1.92253 1.92742 1.88290 1.87669 1.89889 2.11223 2.14809 2.02277 2.06142 2.06447 2.15729 2.12419 2.08523 2.07377 2.06064 2.10509 2.11745 2.08776 2.09558 2.09984 2.07788 2.09160 2.11370 -2.50871 1.62724 -0.42811 1.49933 -0.64791 -2.70326 1.29074 -2.90574 -0.87643 -2.72168 -0.63498 1.39434 -2.68243 -0.59199 1.43236 1.32069 -2.87205 -0.84770 1.42398 -2.75596 -0.73435 -1.68640 0.41684 2.43846 3.13857 0.01292 -0.03372 3.12381 -3.08033 1.09419 -0.92219 -0.90548 -3.01415 1.25265 1.10978 -0.99890 -3.01528 -1.08135 1.01550 3.11188 3.12277 -1.06357 1.03281 1.10080 -3.08554 -0.98916 -1.08306 1.01185 3.10975 3.11590 -1.07238 1.02552 1.09851 -3.08977 -0.99187 0.01496 -3.12404 -3.14148 0.00270 3.11910 -0.02411 -0.00731 3.13267 -3.13650 0.00273 0.00250 -3.14145 0.00668 -3.13958 -3.13331 0.00362 3.14154 -0.00337 0.00232 3.14060 3.13716 -0.00109 0.00025 -3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.003003 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.194569e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 12 16 5 7 8 6 11 25 6 17 18 19 20 9 21 22 10 23 24 26 27 28 29 30 31 12 13 14 15 32 16 33 16 34 1.837 1.8251 1.4822 1.488 1.4889 1.4661 1.3874 1.0207 1.5541 1.1167 1.1047 1.1039 1.1074 1.5404 1.1051 1.1195 1.5406 1.1069 1.1197 1.1055 1.1039 1.106 1.1049 1.1038 1.106 1.429 1.4299 1.4017 1.4093 1.0933 1.4095 1.0927 1.407 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 5 5 7 6 6 11 3 3 3 6 6 17 4 4 4 5 5 19 3 3 3 9 9 21 3 3 3 10 10 23 7 7 7 26 26 27 8 8 8 29 29 30 4 4 12 1 1 11 11 11 15 12 12 16 13 13 16 2 2 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 11 25 25 6 17 18 17 18 18 5 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 11 14 14 15 32 32 16 33 33 16 34 34 14 15 15 113.6916 112.6262 113.1356 124.8982 118.4589 116.6191 110.9783 112.3246 109.3388 109.56 108.1423 106.3075 113.6539 108.7146 109.9052 108.1611 109.9251 106.1872 112.8792 107.628 111.4289 108.3862 109.8554 106.3821 113.1904 107.7291 111.2367 108.3516 109.8441 106.182 111.989 110.0636 110.4515 107.9948 107.4682 108.766 111.9384 110.151 110.4309 107.8862 107.5247 108.8013 121.0201 123.0767 115.8973 118.1128 118.2893 123.5977 121.7091 119.474 118.8168 118.073 120.6077 121.3191 119.6189 120.0677 120.3128 119.0549 119.8424 121.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 25 25 25 6 6 25 25 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 13 13 4 4 12 12 1 1 11 11 11 11 32 32 12 12 33 33 13 13 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 17 18 6 17 18 9 21 22 9 21 22 10 23 24 10 23 24 5 19 20 5 19 20 12 13 12 13 4 19 20 4 19 20 4 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 2 15 2 15 2 14 2 -143.6759 93.2952 -24.4674 85.953 -37.0759 -154.8385 73.9345 -166.507 -50.2353 -155.9484 -36.3899 79.8818 -153.6799 -33.9072 82.0781 75.6672 -164.56 -48.5748 81.5671 -157.925 -42.0948 -96.5928 23.9151 139.7453 179.8576 0.7756 -1.9519 178.966 -176.495 62.6859 -52.8439 -51.8865 -172.7056 71.7645 63.5809 -57.2382 -172.7681 -61.9733 58.1706 178.2851 178.9067 -60.9495 59.165 63.0559 -176.8002 -56.6857 -62.0634 57.9693 178.1709 178.5208 -61.4464 58.7551 62.9343 -177.0329 -56.8314 0.8612 -178.9926 -179.9939 0.1524 178.7081 -1.3806 -0.4174 179.4939 -179.7084 0.1571 0.1451 -179.9894 0.3829 -179.883 -179.5289 0.2052 179.9988 -0.1931 0.1343 179.9424 179.7434 -0.0633 0.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.04779999999988 AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360242 0.000000 6.410985 8.325497 0.000000 3.016041 5.932848 3.786632 0.000000 4.946178 7.153366 1.495924 2.520482 0.000000 4.434567 6.835138 2.443247 1.482047 1.546977 0.000000 7.181496 9.429913 1.500174 4.892406 2.485103 3.694444 0.000000 7.208640 8.109315 1.502128 4.540542 2.471749 3.243061 2.482165 0.000000 7.106449 10.177471 2.483201 5.023855 3.079123 3.972389 1.529166 3.805269 0.000000 8.546300 9.396526 2.480362 5.715209 3.782948 4.298345 3.099456 1.529199 4.271012 0.000000 2.727786 4.531963 4.531117 1.404416 3.197692 2.503605 5.682228 4.943529 6.068052 6.242736 0.000000 1.723730 3.981291 5.764686 2.453579 4.332224 3.787319 6.765331 6.241241 7.038802 7.600199 1.419596 0.000000 4.024984 3.990652 4.576827 2.463944 3.503158 2.943339 5.868582 4.539617 6.559928 5.784293 1.418218 2.427098 0.000000 2.676327 2.694138 6.785755 3.735398 5.397903 4.953367 7.810835 7.036378 8.238003 8.414889 2.459710 1.393213 2.814754 0.000000 4.514466 2.698820 5.796554 3.731315 4.744807 4.328935 7.036395 5.565810 7.823203 6.803366 2.443690 2.790982 1.390349 2.438781 0.000000 3.971235 1.722699 6.779073 4.210598 5.547924 5.149305 7.910570 6.726949 8.565989 8.047206 2.809277 2.395686 2.410319 1.395254 1.399358 0.000000 4.846038 6.345506 2.192122 2.776230 1.110463 2.197095 3.089652 2.583711 3.946878 4.083527 2.934735 3.980779 2.990297 4.833966 4.041758 4.838095 0.000000 4.673561 7.587543 2.154539 2.767705 1.111363 2.185775 2.520461 3.378660 2.674025 4.616296 3.560656 4.432175 4.192553 5.586382 5.387886 5.972373 1.771758 0.000000 4.905063 7.829744 2.669427 2.109500 2.193342 1.115202 3.734404 3.711961 3.642503 4.475207 3.391844 4.561320 3.964783 5.819172 5.353539 6.127503 3.117687 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74381 1.22405 0.97434 1.00976 1.08565 0.92907 1.80293 1.78472 1.80145 0.22705 0.22820 0.22749 0.92830 0.70047 0.90641 0.95261 0.56156 0.93193 0.74380 1.22406 0.97418 1.01014 1.08525 0.92443 1.79048 1.80060 1.79811 0.22790 0.22718 0.22781 0.77206 0.89973 0.86337 0.68574 0.89736 0.86853 1.15953 0.83075 0.83840 0.78695 0.89896 0.89081 1.18396 0.06789 0.04878 0.40039 1.15916 0.83113 0.81863 0.76191 0.95462 0.98955 1.15514 0.12839 0.14314 0.41585 1.17435 0.81417 0.73350 0.63626 0.81787 0.90968 0.89886 0.06110 0.16760 0.13212 1.17438 0.81416 0.73449 0.64698 0.79077 0.91770 0.90669 0.10482 0.23060 0.15167 1.17436 0.81425 0.73427 0.61561 0.85578 0.87504 0.89088 0.13168 0.08385 0.14848 1.17437 0.81422 0.73524 0.61569 0.91319 0.79738 0.90833 0.14068 0.05089 0.17445 1.17423 0.81432 0.72822 0.67051 0.91926 0.89187 0.90989 0.21750 0.16054 0.20161 1.17422 0.81433 0.72800 0.66764 0.89223 0.90679 0.92233 0.16377 0.19762 0.22270 1.17436 0.81404 0.76569 0.27176 0.85659 0.91790 0.81138 -0.11177 -0.18003 0.09197 1.17427 0.81394 0.73809 0.69324 0.94318 0.78423 0.89431 0.12829 -0.03639 0.23908 1.17428 0.81412 0.74951 0.49432 0.92037 0.89315 0.83641 0.14335 0.05737 0.22424 1.17433 0.81403 0.75019 0.49679 0.90999 0.91042 0.81778 0.13279 0.03475 0.16740 1.17435 0.81406 0.75060 0.51671 0.88514 0.93312 0.81397 -0.00449 0.15412 0.19876 1.17431 0.81404 0.74843 0.60725 0.83708 0.92681 0.85208 0.00817 0.01081 0.18257 0.51476 0.25001 0.51449 0.28500 0.50878 0.23831 0.51404 0.27302 0.51456 0.28198 0.51538 0.29047 0.51606 0.28708 0.51476 0.28705 0.49770 0.22489 0.51715 0.27475 0.51034 0.25629 0.51367 0.27011 0.51625 0.27143 0.51006 0.25636 0.51394 0.27213 0.51790 0.24785 0.50945 0.21863 0.51386 0.23539 -3.8244 0.0742 0.3485 3.8410 -116.6974 -107.1862 -115.5345 1.2664 -3.5410 -0.4691 -3.5581 5.9532 -2.3951 1.2664 -3.5410 -0.4691 -113.5680 -36.1647 -25.9339 -27.9572 12.6657 -2.8669 -30.3323 -5.6486 -9.0175 7.3441 -7133.9425 -1650.0744 -632.9342 20.2401 -372.6062 -81.2205 210.1115 -276.8259 230.0602 -1469.1851 -1331.2907 -383.2180 97.8597 -85.2095 -20.5498 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 0 243.04779999999988 AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570351 0.000000 6.734089 8.621261 0.000000 3.040430 6.068334 3.817523 0.000000 5.317935 7.504235 1.482151 2.528461 0.000000 4.484729 7.032383 2.502299 1.466088 1.554146 0.000000 7.648571 9.774011 1.488007 4.944161 2.486624 3.754935 0.000000 7.464679 8.367175 1.488910 4.503416 2.472165 3.245345 2.484351 0.000000 7.689514 10.636774 2.523723 5.223923 3.159993 4.132334 1.540371 3.817919 0.000000 8.718266 9.571597 2.529196 5.689759 3.802166 4.313725 3.178361 1.540595 4.315285 0.000000 2.809004 4.681448 4.638910 1.387404 3.340692 2.530169 5.825146 4.987547 6.340985 6.253158 0.000000 1.836954 4.093520 5.986779 2.451642 4.610147 3.829885 7.079288 6.392075 7.481038 7.680518 1.429045 0.000000 4.119440 4.117909 4.604147 2.476916 3.552735 3.006637 5.880751 4.513830 6.707154 5.749922 1.429943 2.423200 0.000000 2.789247 2.795804 7.029957 3.752001 5.698976 5.023498 8.144560 7.225123 8.690716 8.520646 2.494784 1.401736 2.831743 0.000000 4.633109 2.804757 5.881249 3.761445 4.870311 4.415618 7.115476 5.607423 8.028193 6.807043 2.479787 2.796193 1.409312 2.452651 0.000000 4.099336 1.825126 6.965509 4.243285 5.787393 5.239524 8.142341 6.869372 8.915819 8.118598 2.856324 2.410639 2.434343 1.409516 1.407047 0.000000 5.279429 6.738582 2.168199 2.738172 1.116668 2.196443 3.058864 2.614688 3.994321 4.127628 3.081138 4.300731 3.007015 5.192640 4.166786 5.117719 0.000000 5.185475 8.010725 2.121694 2.798722 1.104711 2.169090 2.517932 3.380646 2.745460 4.636094 3.753480 4.815986 4.260493 5.987938 5.544888 6.279663 1.777668 0.000000 4.823088 7.980480 2.753645 2.099182 2.168745 1.103902 3.822276 3.733507 3.821071 4.530528 3.380268 4.529105 4.029932 5.815799 5.428547 6.172194 3.091801 2.457233 0.000000 5.068586 6.841224 2.705735 2.116923 2.194276 1.107430 4.150423 2.947339 4.748901 3.836430 2.752060 4.130417 2.781482 5.150072 4.126810 5.127105 2.611591 3.087497 1.768221 0.000000 8.663906 10.479934 2.105073 5.857639 3.402798 4.567860 1.105086 2.541478 2.160509 2.727405 6.689782 8.000919 6.589678 9.018090 7.778713 8.901477 3.891366 3.596080 4.606643 4.760350 0.000000 7.667735 9.564144 2.164415 5.173543 2.707691 4.198889 1.119513 2.935940 2.190312 3.878334 5.896543 7.060630 5.910084 8.037187 7.036491 8.009400 2.924144 2.575780 4.461502 4.676184 1.781119 0.000000 6.886212 7.437156 2.108516 3.967401 2.516098 2.856830 3.402408 1.106909 4.620825 2.161596 4.248905 5.658284 3.610312 6.402194 4.661379 5.963220 2.478990 3.591029 3.537425 2.279274 3.616617 3.788630 0.000000 7.894071 8.362013 2.162922 5.085857 2.939718 3.999125 2.686615 1.119674 4.198554 2.190484 5.395385 6.733521 4.789785 7.443711 5.719713 6.984790 2.718633 3.724339 4.616001 3.801324 2.659350 2.726723 1.780370 0.000000 2.501154 6.571859 4.417685 1.020667 3.124243 2.148794 5.372114 5.308750 5.376094 6.456069 2.058063 2.600225 3.368376 3.999363 4.537350 4.774188 3.468829 3.057143 2.346001 2.956722 6.350525 5.601414 4.881959 5.905370 0.000000 6.830505 10.183338 2.832804 4.632792 2.918355 3.779526 2.206827 4.281701 1.105500 5.029180 5.797856 6.807863 6.366005 8.062456 7.690513 8.435946 3.771004 2.179573 3.439743 4.604433 3.098914 2.575156 4.900248 4.676228 4.623309 0.000000 7.958117 11.034889 2.773661 5.403223 3.572253 4.199619 2.181278 3.988012 1.103881 4.169851 6.608515 7.788575 6.992564 9.043241 8.361002 9.279217 4.548560 3.337877 3.659755 4.693095 2.502206 3.106590 4.740403 4.594574 5.536520 1.787369 0.000000 8.574067 11.536249 3.474238 6.242220 4.137432 5.209013 2.187829 4.628039 1.106018 5.017563 7.330370 8.425464 7.686538 9.616656 8.971462 9.845565 4.851844 3.628803 4.910374 5.835425 2.497400 2.511292 5.528702 4.833496 6.348071 1.783104 1.796490 0.000000 9.425749 10.511986 2.838878 6.410381 4.277103 5.000603 2.941513 2.205906 3.989247 1.104861 7.078364 8.495079 6.665397 9.389107 7.751005 9.040135 4.669246 4.921833 5.097216 4.699742 2.153524 3.654357 3.099281 2.573394 7.094162 4.880580 3.846405 4.487354 0.000000 8.553186 9.738320 2.780001 5.523794 3.962945 4.110466 3.600528 2.182535 4.431950 1.103805 6.201250 7.621249 5.826451 8.534332 6.955566 8.223316 4.491184 4.789270 4.123637 3.550365 3.273480 4.485223 2.507355 3.107586 6.229290 5.084897 4.033905 5.233082 1.785559 0.000000 9.327559 9.561839 3.478219 6.342995 4.609418 5.057263 4.149459 2.187769 5.379879 1.106024 6.714221 8.126291 5.996003 8.823040 6.881942 8.253796 4.735760 5.525065 5.395714 4.419887 3.638027 4.700262 2.494971 2.512012 7.191241 6.088167 5.269347 6.036406 1.783239 1.796829 0.000000 4.993229 4.965024 3.833117 2.733336 3.056246 2.682784 5.170263 3.524560 6.137572 4.706193 2.185995 3.424088 1.093327 3.924887 2.160308 3.418061 2.541352 3.966055 3.729975 2.207024 5.761001 5.277300 2.561514 3.834416 3.740395 5.963445 6.380240 7.118631 5.649159 4.829522 4.907969 0.000000 2.908581 2.939385 8.033425 4.623303 6.660906 5.976116 9.098977 8.290931 9.564836 9.597589 3.477999 2.172234 3.924404 1.092704 3.447555 2.186761 6.174610 6.847894 6.694498 6.166032 10.008078 8.958561 7.486336 8.497244 4.690706 8.866463 9.931525 10.465436 10.453210 9.596148 9.914120 5.017578 0.000000 5.726844 2.937614 6.194988 4.647450 5.381113 5.065650 7.423630 5.660334 8.488448 6.758236 3.466544 3.889938 2.174174 3.442131 1.093748 2.174753 4.602668 6.161964 6.103396 4.614691 7.963704 7.324785 4.688412 5.661407 5.501132 8.272120 8.821053 9.406684 7.722696 6.991156 6.659123 2.484330 4.351164 0.000000 0.6157940 0.1673588 0.1377759 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= 200 201 201 203 203 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47974 LenC2= 8446 LenP2D= 26535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1496.36066635699 -1496.45381022108 -0.093143864088 -1496.68526091650 -0.231450695425 -1496.67624274196 0.009018174540 -1496.70235516928 -0.026112427313 -1496.70491051827 -0.002555348998 -1496.70494383717 -0.000033318900 -1496.70495013440 -0.000006297229 -1496.70499161177 -0.000041477369 -1496.70499156588 0.000000045897 -1496.70499181486 -0.000000248981 -1496.70499196558 -0.000000150724 -1496.70499197841 -0.000000012828 -1496.70499197920 -0.000000000789 -1496.70499197928 -0.000000000080 -1496.70499197925 0.000000000030 -1496.70499198 16 1.491707455274e+03 -6.100671183587e+03 1.824931203384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50464093e+00 2.91886589e-02 1.37090914e-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 17 17 7 7 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 1 1 1 1 -0.002151551 0.046642176 -0.014835683 0.038927465 -0.017655456 0.023267387 0.003051813 0.000739569 0.020515657 -0.006183777 -0.006345272 0.007490998 -0.005905824 -0.000622595 -0.008754482 0.005347626 0.004132442 -0.009511573 -0.003905403 -0.007229857 -0.008324297 0.001169518 0.001926839 -0.010540819 -0.003206427 0.001331940 -0.002206147 -0.001366420 -0.003576544 -0.002035803 -0.007433601 0.005515873 -0.011131904 -0.000149116 -0.033896485 0.009329505 -0.006958019 0.001163132 -0.003371476 0.002884092 0.002380374 0.001539457 0.001330918 -0.006805598 0.003333685 -0.020932443 0.006733412 -0.012210505 -0.000123890 -0.002616426 0.001363659 -0.000628219 -0.003663442 -0.002533761 0.001834615 -0.001729796 0.007343760 -0.000978165 0.006064755 0.000865875 0.005038162 0.003455144 -0.001031887 0.002310448 0.000132866 0.003665279 -0.002678866 0.002869509 0.000149085 0.000481129 0.001903686 0.003586514 0.004638265 0.001747879 -0.001622224 0.004335835 0.004729491 0.001075256 -0.000920126 -0.003416104 -0.002474146 -0.005078826 0.004157509 0.003277209 -0.004817217 0.000749226 0.003065356 0.002520308 0.001112746 -0.003307903 -0.000046155 -0.006936378 0.003055143 -0.000905555 -0.001782808 0.000010221 0.000247528 0.000560897 0.000172401 0.000251878 -0.001772707 0.000786162 0.046642176 0.009162021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.72097120485 -1496.72097818403 -0.000006979173 -1496.72097815333 0.000000030695 -1496.72097821683 -0.000000063501 -1496.72097822079 -0.000000003956 -1496.72097822210 -0.000000001310 -1496.72097822215 -0.000000000055 -1496.72097822215 0.000000000003 -1496.72097822 8 1.491108884091e+03 -6.051499427979e+03 1.800660999287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -100.713655 -100.698383 -14.023640 -13.992130 -9.969239 -9.968925 -9.960962 -9.939650 -9.927697 -9.926249 -9.925118 -9.923185 -9.921992 -9.918379 -9.887549 -9.887187 -9.192590 -9.177368 -7.018059 -7.004817 -7.004419 -7.003192 -6.989236 -6.989172 -0.873890 -0.839756 -0.811046 -0.786286 -0.747850 -0.698707 -0.691506 -0.683717 -0.663047 -0.633814 -0.583599 -0.565161 -0.559805 -0.541545 -0.511769 -0.498778 -0.465351 -0.436977 -0.434769 -0.425979 -0.414991 -0.407530 -0.401199 -0.393738 -0.387384 -0.377550 -0.373477 -0.355027 -0.348320 -0.344578 -0.338559 -0.329038 -0.321407 -0.319296 -0.313287 -0.312449 -0.298681 -0.295383 -0.287079 -0.282815 -0.265244 -0.251434 -0.231626 -0.179938 -0.164042 -0.051509 -0.037370 -0.030942 0.005449 0.058140 0.061888 0.076369 0.084651 0.091655 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5.881710 5.900038 5.908405 5.913639 5.925299 8.780934 8.857994 22.249643 22.492671 22.514036 22.537722 22.551270 22.567794 22.620959 22.636221 22.640356 22.643582 22.681338 22.768773 31.528375 31.536364 217.675453 217.768524 137.016895 137.016918 22.046220 22.049726 15.956539 15.955602 15.956699 15.958454 15.954293 15.959179 15.958030 15.959291 15.955023 15.954976 15.957088 15.957120 21.398252 21.398135 20.479693 20.496819 20.497966 20.479075 20.497763 20.497469 1.817759 1.726914 1.975285 2.612557 2.369411 1.636481 1.393709 1.900941 1.788792 1.675607 1.488507 1.390171 1.640012 1.656478 1.349558 1.372440 1.315320 1.086568 1.390548 1.647470 1.332813 1.282884 1.129846 1.615628 1.095042 1.142207 1.195104 1.244117 1.748886 1.337644 1.155111 1.538764 1.218889 1.202408 1.312798 1.494280 1.370242 1.269952 1.680742 2.348774 2.396966 1.906967 1.514055 1.719148 1.709425 1.467539 2.675693 1.709892 2.733873 1.319319 1.189054 1.089780 1.104022 1.682234 1.495573 1.310833 1.193116 1.302957 1.451319 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16.528010 34.836531 34.894065 57.409431 57.402777 57.407040 57.410141 57.410917 57.406469 57.380570 57.392047 57.384860 57.383311 57.397562 57.382894 80.071159 80.071807 561.884401 561.990323 1.491108884091D+03 PT2448.300S Sat Dec 2 08:56:37 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 33 34 Cl Cl N N 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 H H H H -0.019827 -0.020761 -0.106413 -0.357517 -0.345517 -0.472263 -0.324198 -0.324433 -0.687949 -0.689628 0.588124 -0.372229 -0.307112 -0.208469 -0.236335 -0.161564 0.235231 0.200507 0.252909 0.212934 0.203462 0.194150 0.196861 0.198190 0.277415 0.208098 0.233368 0.216226 0.212318 0.233586 0.213929 0.234246 0.271918 0.250743 0.00000 -9.96892 -9.96096 -9.93965 -9.92770 -9.92625 -9.92512 -9.92318 -9.92199 -9.91838 -9.88755 -9.88719 -9.19259 -9.17737 -7.01806 -7.00482 -7.00442 -7.00319 -6.98924 -6.98917 -0.87389 -0.83976 -0.81105 -0.78629 -0.74785 -0.69871 -0.69151 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0.00082 -0.02749 0.00376 -0.01281 0.01186 -0.08434 -0.06216 -0.02293 -0.04364 0.02967 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74383 1.22402 0.97467 1.01016 1.08592 0.93559 1.80254 1.78615 1.79883 0.22734 0.22877 0.22806 0.91993 0.71007 0.86867 0.96512 0.66000 0.90686 0.74383 1.22403 0.97452 1.01048 1.08681 0.92874 1.78908 1.79973 1.79879 0.22842 0.22769 0.22810 0.74879 0.88328 0.86779 0.70851 0.91195 0.90692 1.15939 0.83094 0.82706 0.75751 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0.16836 0.21201 1.17444 0.81407 0.74316 0.64607 0.81049 0.89274 0.84652 -0.02063 0.02533 0.18416 0.51356 0.26086 0.51705 0.27218 0.51325 0.23992 0.51475 0.26879 0.51792 0.27622 0.51283 0.29552 0.51897 0.28569 0.51237 0.29331 0.49192 0.20876 0.51264 0.28085 0.50900 0.26294 0.50926 0.28067 0.51224 0.27803 0.50893 0.26393 0.50928 0.28190 0.51559 0.24803 0.50757 0.21664 0.51180 0.23731 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 Cl Cl N N 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 H H H H -0.076530 -0.067433 -0.104523 -0.387294 -0.352854 -0.448407 -0.325214 -0.322504 -0.671323 -0.670510 0.593180 -0.319362 -0.324229 -0.219078 -0.227071 -0.116351 0.225582 0.210770 0.246824 0.216458 0.205863 0.191648 0.195341 0.194322 0.299322 0.206512 0.228053 0.210071 0.209727 0.227140 0.208819 0.236380 0.275783 0.250890 0.00000 -1.68377640e+00 2.02544416e-02 -5.95199520e-02 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AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224499 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04779999999988 0 1 AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8571.inp" -scrdir="/scratch/" chk=000224499-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224499 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 35 14 14 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 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000051 0.092773 0.028777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.0085419078 212 480 212 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570351 0.000000 6.734089 8.621262 0.000000 3.040430 6.068334 3.817523 0.000000 5.317935 7.504235 1.482151 2.528461 0.000000 4.484729 7.032384 2.502298 1.466088 1.554146 0.000000 7.648571 9.774012 1.488008 4.944162 2.486624 3.754935 0.000000 7.464679 8.367175 1.488910 4.503415 2.472166 3.245345 2.484352 0.000000 7.689514 10.636774 2.523723 5.223923 3.159993 4.132334 1.540370 3.817920 0.000000 8.718266 9.571598 2.529196 5.689759 3.802165 4.313725 3.178360 1.540595 4.315284 0.000000 2.809004 4.681448 4.638910 1.387404 3.340692 2.530170 5.825146 4.987547 6.340985 6.253159 0.000000 1.836954 4.093519 5.986779 2.451642 4.610148 3.829885 7.079288 6.392076 7.481039 7.680519 1.429044 0.000000 4.119441 4.117909 4.604147 2.476915 3.552735 3.006638 5.880751 4.513830 6.707154 5.749921 1.429944 2.423201 0.000000 2.789247 2.795803 7.029957 3.752001 5.698976 5.023499 8.144561 7.225123 8.690716 8.520646 2.494784 1.401736 2.831743 0.000000 4.633109 2.804757 5.881249 3.761444 4.870311 4.415619 7.115476 5.607423 8.028194 6.807043 2.479787 2.796192 1.409313 2.452651 0.000000 4.099337 1.825126 6.965510 4.243285 5.787394 5.239525 8.142342 6.869372 8.915819 8.118598 2.856325 2.410639 2.434344 1.409516 1.407047 0.000000 5.279430 6.738583 2.168199 2.738172 1.116668 2.196443 3.058864 2.614687 3.994321 4.127627 3.081139 4.300732 3.007015 5.192640 4.166786 5.117720 0.000000 5.185475 8.010725 2.121694 2.798722 1.104711 2.169090 2.517932 3.380647 2.745460 4.636093 3.753480 4.815986 4.260493 5.987938 5.544888 6.279663 1.777668 0.000000 4.823089 7.980480 2.753645 2.099183 2.168746 1.103901 3.822276 3.733507 3.821071 4.530528 3.380269 4.529105 4.029932 5.815800 5.428547 6.172195 3.091801 2.457234 0.000000 5.068586 6.841225 2.705735 2.116923 2.194277 1.107430 4.150423 2.947339 4.748900 3.836430 2.752061 4.130417 2.781483 5.150072 4.126810 5.127106 2.611590 3.087497 1.768220 0.000000 8.663907 10.479935 2.105074 5.857639 3.402799 4.567861 1.105086 2.541479 2.160509 2.727405 6.689783 8.000920 6.589678 9.018090 7.778714 8.901478 3.891366 3.596080 4.606643 4.760350 0.000000 7.667735 9.564144 2.164416 5.173543 2.707690 4.198889 1.119513 2.935940 2.190313 3.878334 5.896543 7.060631 5.910084 8.037187 7.036491 8.009400 2.924143 2.575780 4.461502 4.676183 1.781119 0.000000 6.886211 7.437157 2.108515 3.967400 2.516097 2.856830 3.402408 1.106909 4.620824 2.161597 4.248905 5.658283 3.610312 6.402194 4.661379 5.963220 2.478989 3.591028 3.537425 2.279273 3.616617 3.788630 0.000000 7.894072 8.362014 2.162923 5.085858 2.939718 3.999126 2.686615 1.119674 4.198554 2.190484 5.395386 6.733522 4.789785 7.443712 5.719714 6.984790 2.718633 3.724339 4.616002 3.801324 2.659350 2.726723 1.780371 0.000000 2.501154 6.571859 4.417684 1.020667 3.124242 2.148793 5.372113 5.308750 5.376094 6.456068 2.058062 2.600226 3.368376 3.999363 4.537350 4.774188 3.468829 3.057142 2.346001 2.956721 6.350525 5.601414 4.881958 5.905370 0.000000 6.830505 10.183338 2.832804 4.632792 2.918354 3.779526 2.206826 4.281701 1.105500 5.029180 5.797857 6.807864 6.366005 8.062456 7.690513 8.435947 3.771004 2.179573 3.439744 4.604433 3.098914 2.575155 4.900247 4.676228 4.623309 0.000000 7.958117 11.034890 2.773661 5.403223 3.572253 4.199619 2.181278 3.988013 1.103881 4.169851 6.608516 7.788576 6.992564 9.043241 8.361002 9.279218 4.548560 3.337877 3.659755 4.693094 2.502207 3.106590 4.740403 4.594575 5.536520 1.787369 0.000000 8.574068 11.536250 3.474239 6.242220 4.137432 5.209013 2.187829 4.628040 1.106018 5.017563 7.330370 8.425464 7.686538 9.616656 8.971462 9.845566 4.851844 3.628803 4.910374 5.835425 2.497401 2.511293 5.528702 4.833496 6.348071 1.783103 1.796490 0.000000 9.425749 10.511986 2.838877 6.410380 4.277103 5.000603 2.941513 2.205906 3.989246 1.104861 7.078364 8.495078 6.665397 9.389106 7.751005 9.040135 4.669245 4.921833 5.097215 4.699742 2.153523 3.654357 3.099281 2.573393 7.094162 4.880579 3.846405 4.487354 0.000000 8.553186 9.738320 2.780000 5.523793 3.962945 4.110465 3.600528 2.182536 4.431950 1.103805 6.201250 7.621249 5.826450 8.534332 6.955566 8.223316 4.491183 4.789270 4.123636 3.550364 3.273480 4.485223 2.507355 3.107586 6.229289 5.084897 4.033905 5.233082 1.785559 0.000000 9.327558 9.561839 3.478218 6.342994 4.609418 5.057263 4.149459 2.187768 5.379879 1.106024 6.714221 8.126290 5.996003 8.823040 6.881942 8.253796 4.735759 5.525065 5.395713 4.419886 3.638026 4.700261 2.494971 2.512011 7.191240 6.088166 5.269347 6.036406 1.783239 1.796829 0.000000 4.993230 4.965024 3.833117 2.733336 3.056247 2.682785 5.170264 3.524560 6.137573 4.706193 2.185995 3.424088 1.093327 3.924887 2.160307 3.418061 2.541352 3.966055 3.729976 2.207024 5.761002 5.277301 2.561514 3.834416 3.740395 5.963446 6.380241 7.118632 5.649159 4.829522 4.907969 0.000000 2.908581 2.939385 8.033425 4.623303 6.660906 5.976117 9.098977 8.290931 9.564836 9.597590 3.477999 2.172234 3.924405 1.092704 3.447555 2.186761 6.174610 6.847894 6.694499 6.166032 10.008079 8.958561 7.486336 8.497245 4.690706 8.866463 9.931526 10.465436 10.453210 9.596147 9.914120 5.017578 0.000000 5.726844 2.937615 6.194988 4.647450 5.381114 5.065651 7.423631 5.660334 8.488449 6.758236 3.466544 3.889937 2.174174 3.442132 1.093748 2.174753 4.602668 6.161964 6.103396 4.614692 7.963704 7.324785 4.688412 5.661408 5.501132 8.272120 8.821053 9.406684 7.722696 6.991156 6.659123 2.484329 4.351164 0.000000 C12H18Cl2N2 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 0 243.04779999999988 AuxInfo=1/0/N:9,10,7,8,15,13,6,5,14,16,12,11,2,1,4,3/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:34ClClNNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s4;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s10;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6157941 0.1673587 0.1377759 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= 47974 LenC2= 8446 LenP2D= 26535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1496.39814392364 -1496.47818421922 -0.080040295579 -1496.69968458529 -0.221500366074 -1496.68945051838 0.010234066910 -1496.71710538585 -0.027654867469 -1496.72083806726 -0.003732681405 -1496.72088155217 -0.000043484914 -1496.72089487824 -0.000013326067 -1496.72089611318 -0.000001234942 -1496.72103188187 -0.000135768686 -1496.72103210403 -0.000000222167 -1496.72103205028 0.000000053758 -1496.72103220470 -0.000000154424 -1496.72103220861 -0.000000003915 -1496.72103220927 -0.000000000658 -1496.72103220931 -0.000000000035 -1496.72103220933 -0.000000000026 -1496.72103221 17 1.491108731796e+03 -6.051499235351e+03 1.800660929438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.87D-15 1.00D-09 XBig12= 3.50D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.87D-15 1.00D-09 XBig12= 8.56D+01 2.19D+00. 102 vectors produced by pass 2 Test12= 9.87D-15 1.00D-09 XBig12= 5.41D-01 1.14D-01. 102 vectors produced by pass 3 Test12= 9.87D-15 1.00D-09 XBig12= 7.49D-04 3.94D-03. 57 vectors produced by pass 4 Test12= 9.87D-15 1.00D-09 XBig12= 1.34D-07 2.69D-05. 6 vectors produced by pass 5 Test12= 9.87D-15 1.00D-09 XBig12= 7.18D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 9.87D-15 1.00D-09 XBig12= 2.00D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.357 -16.493 182.079 12.259 -1.504 99.629 353.414 -37.888 340.579 33.989 -10.351 159.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2072.500S Sat Dec 2 09:05:21 2017 -100.71366 -100.69839 -14.02365 -13.99209 -9.96924 -9.96893 -9.96096 -9.93965 -9.92770 -9.92625 -9.92511 -9.92318 -9.92199 -9.91838 -9.88755 -9.88719 -9.19260 -9.17737 -7.01807 -7.00482 -7.00443 -7.00320 -6.98924 -6.98917 -0.87390 -0.83975 -0.81105 -0.78629 -0.74786 -0.69871 -0.69151 -0.68372 -0.66305 -0.63381 -0.58360 -0.56516 -0.55981 -0.54155 -0.51176 -0.49879 -0.46535 -0.43697 -0.43477 -0.42598 -0.41499 -0.40753 -0.40120 -0.39374 -0.38738 -0.37755 -0.37348 -0.35503 -0.34832 -0.34458 -0.33856 -0.32904 -0.32141 -0.31929 -0.31329 -0.31245 -0.29868 -0.29538 -0.28708 -0.28282 -0.26525 -0.25144 -0.23163 -0.17994 -0.16402 -0.05152 -0.03738 -0.03095 0.00545 0.05814 0.06189 0.07637 0.08466 0.09165 0.09921 0.10263 0.11266 0.11558 0.12675 0.13089 0.14082 0.14384 0.15033 0.15460 0.16249 0.16462 0.16857 0.17485 0.18131 0.18312 0.18563 0.18981 0.19913 0.20591 0.20667 0.22057 0.23131 0.25129 0.26120 0.26641 0.26885 0.27429 0.28445 0.28879 0.29703 0.30795 0.31085 0.32698 0.32988 0.33378 0.34141 0.35004 0.35503 0.36044 0.36426 0.38150 0.38626 0.39581 0.40066 0.40459 0.41020 0.41543 0.41988 0.42372 0.43250 0.44129 0.45029 0.46160 0.47914 0.49178 0.50774 0.51718 0.53453 0.55032 0.58180 0.58406 0.60880 0.61621 0.62279 0.65103 0.68795 0.69019 0.70565 0.72391 0.74731 0.75891 0.77543 0.80510 0.82895 0.83629 0.87160 0.87686 0.89308 0.89968 0.91382 0.92808 0.94020 0.96130 0.96465 0.98213 0.99182 1.00262 1.02695 1.04837 1.06517 1.06566 1.08224 1.09249 1.10350 1.11226 1.12943 1.15546 1.17452 1.19125 1.20259 1.23812 1.28193 1.29816 1.31852 1.35883 1.38516 1.43750 1.50253 1.55736 5.86610 5.88172 5.90003 5.90841 5.91359 5.92529 8.78093 8.85799 22.24964 22.49267 22.51403 22.53772 22.55127 22.56779 22.62096 22.63622 22.64036 22.64358 22.68134 22.76877 31.52837 31.53640 217.67545 217.76852 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 Cl Cl N N 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 H H H H -0.076523 -0.067396 -0.104508 -0.387318 -0.352722 -0.448420 -0.325125 -0.322586 -0.671507 -0.670574 0.593017 -0.319277 -0.324304 -0.219126 -0.226962 -0.116421 0.225563 0.210734 0.246835 0.216464 0.205866 0.191617 0.195346 0.194346 0.299343 0.206557 0.228079 0.210101 0.209760 0.227151 0.208841 0.236464 0.275808 0.250876 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 Cl Cl N N C C C C C C C C C C C C -0.076523 -0.067396 -0.104508 -0.087975 0.083575 0.014879 0.072358 0.067106 -0.026770 -0.024821 0.593017 -0.319277 -0.087840 0.056682 0.023914 -0.116421 0.00000 -1.68388160e+00 -3.60769013e-03 5.55202427e-02 2.25357358e+02 -1.64927174e+01 1.82079500e+02 1.22591375e+01 -1.50424200e+00 9.96294395e+01 -4.0875 0.0009 0.0027 0.0030 1.8920 9.0957 21.4752 24.2552 31.9233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3952 24.1117 31.9171 70.5609 72.6864 85.3124 105.1761 147.4856 166.4500 178.9469 188.1917 213.5789 243.3558 260.5336 290.5411 296.6777 325.1149 362.1194 379.2675 385.9143 394.9870 431.4983 443.8219 471.7603 483.6374 538.8331 580.3074 628.4285 685.1383 690.1723 748.7622 778.8494 790.9862 793.9678 796.2305 818.1360 857.6635 913.7543 924.0518 988.1031 1005.8941 1025.0597 1056.8507 1070.8175 1074.3833 1084.2735 1085.1779 1094.2282 1121.5726 1146.6052 1182.5773 1207.0840 1237.7994 1255.3706 1280.1373 1289.3268 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