Gaussian 09 GINC-KIMIK2073 CBGUSER 000292049 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.23089999999985 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31712.inp" -scrdir="/scratch/" chk=000292049.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 10 12 7 12 9 12 8 28 29 9 30 31 7 8 9 13 19 20 11 21 22 14 15 23 24 25 16 26 17 27 18 32 18 33 34 1.8238 1.7562 1.3699 1.3651 1.3838 1.3566 1.4879 1.0165 1.0175 1.3909 1.0084 1.014 1.41 1.5042 1.4258 1.4917 1.1144 1.1148 1.4916 1.1089 1.1089 1.4046 1.4045 1.0992 1.1042 1.1004 1.3971 1.089 1.3971 1.0891 1.3986 1.0889 1.3986 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 9 8 8 28 9 9 30 7 7 8 2 2 6 4 4 4 6 6 19 3 3 5 1 1 1 11 11 21 10 10 14 1 1 2 7 7 7 23 23 24 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 12 12 28 29 29 30 31 31 8 9 9 6 13 13 6 19 20 19 20 20 5 6 6 11 21 22 21 22 22 14 15 15 2 3 3 23 24 25 24 25 25 16 26 26 17 27 27 18 32 32 18 33 33 17 34 34 103.2785 117.1566 116.1204 110.4298 110.6724 106.2056 119.0586 117.7467 115.4598 122.0807 116.936 120.9701 121.6684 115.6226 122.7089 113.9602 108.1152 108.0188 110.9533 110.633 104.6946 115.197 121.8247 122.887 103.9564 110.5312 110.5605 113.2466 113.2439 105.4144 120.1984 120.1966 119.605 118.8526 114.8805 126.2659 111.7705 111.8167 111.2898 107.0822 107.8539 106.7628 120.0477 120.067 119.8847 120.0477 120.0674 119.8843 120.2243 119.8108 119.9648 120.2244 119.8093 119.9661 119.8505 120.0754 120.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 12 12 7 7 12 12 9 9 28 28 28 29 29 29 30 30 31 31 8 8 9 9 7 7 7 9 9 9 7 7 8 8 2 2 2 6 6 6 1 1 21 21 22 22 10 10 15 15 10 10 14 14 11 11 26 26 11 11 27 27 14 14 32 32 15 15 33 33 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 7 7 12 12 9 9 12 12 8 8 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 21 22 2 3 6 13 1 3 5 6 1 2 6 19 20 6 19 20 3 6 3 6 2 13 2 13 4 19 20 4 19 20 3 5 3 5 23 24 25 23 24 25 14 15 14 15 14 15 16 26 16 26 17 27 17 27 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 -179.8699 58.3034 -58.031 -0.2865 179.374 0.2617 -179.6242 179.4697 -0.1483 -174.6675 1.9523 179.4226 -0.9462 62.5862 -61.2706 -174.0432 -54.7272 -178.584 68.6433 -159.4323 23.9879 -11.4403 171.9799 179.3845 -0.7377 0.6979 -179.4243 -97.6681 24.643 140.3921 80.9663 -156.7227 -40.9736 -1.8595 174.4978 179.4384 -4.2043 -124.5089 -4.4706 114.831 55.6065 175.6448 -65.0536 90.0075 -90.0465 -149.9877 29.9583 -30.0314 149.9146 179.7475 -0.5284 -0.1988 179.5253 -179.7478 0.536 0.1985 -179.5177 0.0557 179.9555 -179.6689 0.2309 -0.055 -179.9529 179.6617 -0.2362 0.0888 179.9881 -179.8109 0.0884 -0.0891 -179.9884 179.8086 -0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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= 10440 NPrTT= 52428 LenC2= 8777 LenP2D= 27787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00263 0.00313 0.00502 0.00755 0.00967 0.01273 0.01407 0.01564 0.01736 0.01779 0.01880 0.02039 0.02050 0.02073 0.02085 0.02103 0.02108 0.02115 0.02118 0.02119 0.02191 0.03124 0.03607 0.04562 0.05093 0.06284 0.06311 0.06472 0.07225 0.07407 0.10352 0.11130 0.13453 0.13609 0.15365 0.15983 0.15986 0.15997 0.16000 0.16001 0.16002 0.16004 0.16011 0.16054 0.16133 0.16270 0.18885 0.21771 0.22000 0.22005 0.22733 0.23504 0.24331 0.24873 0.24978 0.25000 0.25015 0.25114 0.25443 0.25557 0.27211 0.31742 0.32005 0.32139 0.32504 0.32718 0.32927 0.33255 0.33513 0.33713 0.33852 0.33907 0.34921 0.34934 0.34940 0.35014 0.35334 0.35911 0.40757 0.41573 0.41624 0.42658 0.44777 0.44903 0.45073 0.45317 0.45827 0.45845 0.46365 0.47216 0.47264 0.48711 0.51312 0.51805 0.55563 RFO step: Lambda=-1.09603258D-08. 1 2 3 0.00222868 0.00000214 0.00000000 0.00000117 0.00000001 0.00000001 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 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 3.62568 3.44489 2.60600 2.57106 2.58640 2.56895 2.81459 1.93951 1.94158 2.61401 1.91967 1.92507 2.67688 2.88433 2.71860 2.86487 2.08275 2.09565 2.85241 2.07925 2.07881 2.68237 2.68168 2.08998 2.07944 2.09010 2.66887 2.07232 2.67006 2.07256 2.67354 2.07086 2.67267 2.07084 2.07088 1.75061 2.03209 2.02788 1.96693 1.97541 1.92413 2.13071 2.04466 2.08765 2.15624 2.02300 2.10273 2.13275 2.01410 2.13631 2.01214 1.87450 1.88083 1.92273 1.92755 1.83710 2.01523 2.13628 2.13156 1.90316 1.85903 1.85099 1.97158 1.97519 1.89649 2.10417 2.10683 2.07218 2.07701 1.99217 2.21399 1.95263 1.89895 1.94866 1.89591 1.87254 1.89363 2.10668 2.08200 2.09450 2.10678 2.08267 2.09374 2.09630 2.09239 2.09450 2.09603 2.09212 2.09503 2.08839 2.09738 2.09741 -3.06016 1.09031 -0.92786 -0.00254 3.13369 0.00416 3.13961 -3.13063 0.01708 -3.13357 -0.00763 3.13220 -0.01525 1.23154 -0.91874 -2.89016 -0.96676 -3.11704 1.19472 -2.97192 0.18528 -0.04576 3.11143 3.06493 -0.07009 -0.02375 3.12441 -1.77306 0.35143 2.37344 1.31331 -2.84538 -0.82337 0.02572 -3.13256 -3.06471 0.06020 -2.13558 -0.04082 2.04864 0.99986 3.09462 -1.09910 1.52862 -1.61239 -2.69125 0.45093 -0.52688 2.61530 3.13735 -0.00692 -0.00481 3.13410 -3.13743 0.00537 0.00474 -3.13564 0.00218 -3.13885 -3.13671 0.00543 -0.00203 3.13899 3.13834 -0.00382 0.00061 -3.14068 -3.14154 0.00036 -0.00068 3.14061 3.14148 -0.00042 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 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 0.00001 -0.00031 0.00003 0.00001 -0.00004 0.00013 -0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00005 -0.00001 -0.00008 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00009 0.00003 -0.00004 0.00001 0.00004 -0.00005 -0.00008 0.00000 -0.00014 0.00007 0.00002 -0.00009 -0.00003 -0.00002 0.00005 0.00004 0.00004 0.00007 -0.00004 -0.00007 -0.00004 0.00001 0.00005 -0.00006 -0.00003 0.00009 -0.00012 0.00001 0.00012 -0.00008 0.00000 0.00000 0.00001 0.00006 -0.00004 -0.00003 0.00008 0.00005 -0.00001 -0.00002 -0.00003 -0.00008 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00160 0.00155 0.00166 -0.00003 0.00000 -0.00001 -0.00004 0.00009 0.00005 0.00010 0.00004 -0.00010 -0.00006 0.00015 0.00014 0.00014 0.00018 0.00017 0.00017 0.00087 0.00093 -0.00029 -0.00023 0.00000 0.00002 0.00000 0.00002 -0.00048 -0.00044 -0.00055 -0.00048 -0.00043 -0.00054 -0.00001 -0.00007 -0.00001 -0.00008 -0.00071 -0.00065 -0.00072 -0.00073 -0.00067 -0.00074 -0.00174 -0.00172 -0.00163 -0.00161 -0.00165 -0.00162 0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00007 0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00006 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00007 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00021 0.00025 0.00022 -0.00012 -0.00011 0.00007 0.00004 -0.00007 -0.00008 -0.00006 -0.00003 0.00005 0.00006 0.00036 0.00036 0.00034 0.00030 0.00030 0.00028 0.00011 0.00008 0.00006 0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00019 -0.00021 -0.00017 -0.00015 -0.00017 -0.00013 0.00002 0.00005 -0.00002 0.00001 -0.00065 -0.00060 -0.00063 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-0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00181 0.00180 0.00188 -0.00015 -0.00011 0.00005 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00051 0.00050 0.00048 0.00048 0.00047 0.00045 0.00098 0.00102 -0.00023 -0.00020 0.00000 0.00004 -0.00004 0.00000 -0.00067 -0.00065 -0.00071 -0.00063 -0.00060 -0.00067 0.00001 -0.00002 -0.00003 -0.00007 -0.00136 -0.00125 -0.00135 -0.00140 -0.00129 -0.00140 -0.00248 -0.00247 -0.00237 -0.00236 -0.00234 -0.00233 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 3.62577 3.44465 2.60604 2.57105 2.58636 2.56908 2.81450 1.93951 1.94158 2.61405 1.91970 1.92509 2.67683 2.88439 2.71862 2.86483 2.08275 2.09567 2.85240 2.07925 2.07881 2.68239 2.68167 2.08997 2.07945 2.09013 2.66886 2.07233 2.67008 2.07256 2.67357 2.07087 2.67265 2.07085 2.07088 1.75068 2.03213 2.02786 1.96694 1.97543 1.92414 2.13064 2.04462 2.08753 2.15632 2.02300 2.10264 2.13273 2.01410 2.13633 2.01215 1.87453 1.88089 1.92272 1.92748 1.83709 2.01527 2.13632 2.13149 1.90319 1.85912 1.85081 1.97153 1.97532 1.89645 2.10417 2.10682 2.07219 2.07712 1.99212 2.21394 1.95271 1.89898 1.94862 1.89595 1.87252 1.89355 2.10667 2.08198 2.09453 2.10678 2.08267 2.09374 2.09630 2.09239 2.09449 2.09602 2.09213 2.09504 2.08840 2.09738 2.09741 -3.05834 1.09211 -0.92598 -0.00269 3.13358 0.00421 3.13962 -3.13061 0.01705 -3.13353 -0.00762 3.13216 -0.01525 1.23205 -0.91824 -2.88969 -0.96628 -3.11657 1.19516 -2.97093 0.18629 -0.04599 3.11124 3.06493 -0.07005 -0.02380 3.12441 -1.77374 0.35078 2.37273 1.31268 -2.84599 -0.82404 0.02573 -3.13258 -3.06474 0.06013 -2.13694 -0.04207 2.04729 0.99845 3.09333 -1.10050 1.52614 -1.61486 -2.69362 0.44856 -0.52922 2.61296 3.13736 -0.00695 -0.00481 3.13407 -3.13743 0.00534 0.00474 -3.13567 0.00219 -3.13886 -3.13667 0.00547 -0.00205 3.13899 3.13836 -0.00378 0.00059 -3.14069 -3.14155 0.00036 -0.00066 3.14062 3.14149 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.007403 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.389070e-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 4 5 5 5 6 6 6 7 8 8 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 10 12 7 12 9 12 8 28 29 9 30 31 7 8 9 13 19 20 11 21 22 14 15 23 24 25 16 26 17 27 18 32 18 33 34 1.9186 1.823 1.379 1.3605 1.3687 1.3594 1.4894 1.0263 1.0274 1.3833 1.0158 1.0187 1.4165 1.5263 1.4386 1.516 1.1021 1.109 1.5094 1.1003 1.1001 1.4195 1.4191 1.106 1.1004 1.106 1.4123 1.0966 1.4129 1.0967 1.4148 1.0959 1.4143 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 9 8 8 28 9 9 30 7 7 8 2 2 6 4 4 4 6 6 19 3 3 5 1 1 1 11 11 21 10 10 14 1 1 2 7 7 7 23 23 24 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 12 12 28 29 29 30 31 31 8 9 9 6 13 13 6 19 20 19 20 20 5 6 6 11 21 22 21 22 22 14 15 15 2 3 3 23 24 25 24 25 25 16 26 26 17 27 27 18 32 32 18 33 33 17 34 34 100.3025 116.4301 116.1892 112.6969 113.1828 110.2444 122.0807 117.1504 119.6136 123.5437 115.9092 120.4774 122.1978 115.3995 122.4017 115.2871 107.4011 107.7634 110.1646 110.4405 105.2582 115.4644 122.3997 122.1296 109.0431 106.5144 106.054 112.9629 113.17 108.6606 120.5603 120.7124 118.7273 119.0041 114.143 126.8521 111.8775 108.8021 111.65 108.6278 107.2889 108.4969 120.7039 119.2899 120.006 120.7094 119.328 119.9626 120.109 119.885 120.006 120.0939 119.8699 120.0363 119.656 120.171 120.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 12 12 7 7 12 12 9 9 28 28 28 29 29 29 30 30 31 31 8 8 9 9 7 7 7 9 9 9 7 7 8 8 2 2 2 6 6 6 1 1 21 21 22 22 10 10 15 15 10 10 14 14 11 11 26 26 11 11 27 27 14 14 32 32 15 15 33 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 7 7 12 12 9 9 12 12 8 8 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 21 22 2 3 6 13 1 3 5 6 1 2 6 19 20 6 19 20 3 6 3 6 2 13 2 13 4 19 20 4 19 20 3 5 3 5 23 24 25 23 24 25 14 15 14 15 14 15 16 26 16 26 17 27 17 27 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -175.334 62.4699 -53.1622 -0.1455 179.5471 0.2381 179.8863 -179.372 0.9785 -179.5406 -0.4371 179.462 -0.8739 70.5623 -52.6397 -165.5942 -55.3913 -178.5933 68.4523 -170.2783 10.6155 -2.6219 178.2719 175.6076 -4.016 -1.361 179.0154 -101.589 20.1355 135.9881 75.247 -163.0285 -47.1759 1.4735 -179.4823 -175.595 3.4493 -122.3598 -2.3385 117.3786 57.2876 177.3089 -62.974 87.5835 -92.3831 -154.1973 25.8361 -30.1881 149.8454 179.7571 -0.3963 -0.2757 179.5709 -179.7614 0.308 0.2714 -179.6592 0.1252 -179.843 -179.7204 0.3114 -0.1165 179.8507 179.8136 -0.2191 0.0348 -179.9477 -179.9971 0.0205 -0.0391 179.9434 179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.23089999999985 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.694748 0.000000 2.632343 2.427925 0.000000 6.728832 4.638589 4.555324 0.000000 4.966868 4.163106 2.342700 3.413431 0.000000 4.489075 2.427441 2.455300 2.508806 2.474026 0.000000 3.956568 1.369853 2.795629 3.445765 3.717187 1.409953 0.000000 5.992961 3.811626 3.828912 1.487891 2.958886 1.504172 2.550153 0.000000 3.918706 2.777021 1.383810 3.301319 1.390866 1.425757 2.417026 2.549997 0.000000 1.823767 2.892472 4.071051 7.438082 6.367979 5.241483 4.248517 6.685263 5.125073 0.000000 2.619745 4.366326 5.205270 8.861854 7.545035 6.663430 5.730086 8.130599 6.396527 1.491567 0.000000 1.756202 1.365137 1.356573 5.022322 3.569500 2.733207 2.333915 4.237278 2.325545 2.807434 4.081328 0.000000 5.110998 2.422580 4.284810 3.771707 5.013492 2.546779 1.491679 3.015003 3.817321 4.938243 6.416020 3.675693 0.000000 3.400800 5.211418 5.921336 9.784956 8.242526 7.441805 6.544306 8.899719 7.131641 2.510991 1.404553 4.881748 7.217626 0.000000 3.401204 5.211460 5.929073 9.453094 8.215323 7.450828 6.549707 8.907879 7.134946 2.510963 1.404545 4.883940 7.223721 2.427893 0.000000 4.571413 6.571597 7.137887 11.112826 9.451096 8.789531 7.917198 10.260717 8.403203 3.793358 2.426861 6.170114 8.590849 1.397069 2.797992 0.000000 4.571710 6.571630 7.144284 10.822647 9.427450 8.797148 7.921649 10.267773 8.405998 3.793339 2.426855 6.171842 8.595955 2.797988 1.397070 2.420595 0.000000 5.059080 7.158033 7.679896 11.586720 9.992300 9.397359 8.525756 10.883488 8.975671 4.295958 2.804397 6.725881 9.205739 2.423839 2.423842 1.398585 1.398585 0.000000 6.491447 4.053044 4.599591 2.118202 4.010756 2.168700 2.698290 1.114388 3.444612 6.925310 8.404232 4.759748 2.606583 9.126448 9.246681 10.513806 10.618029 11.194682 0.000000 6.460313 4.531983 4.095649 2.117249 2.739236 2.164963 3.381806 1.114792 2.752733 7.327750 8.730344 4.743114 3.958840 9.391896 9.572074 10.739525 10.896970 11.430802 1.764905 0.000000 2.444266 2.768714 4.292999 7.081334 6.464611 5.123792 4.025011 6.496063 5.187422 1.108924 2.181776 2.996411 4.538723 3.406016 2.704706 4.571264 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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 0.74106 1.22731 0.97816 1.00692 1.08855 0.82689 1.79029 1.79658 1.80958 0.21156 0.21076 0.20901 0.60302 0.68302 0.84398 0.29255 0.48298 0.87577 1.15970 0.83033 0.87994 0.74520 1.02700 1.02817 0.89230 0.06669 0.06714 0.30802 1.15968 0.83040 0.87940 0.73363 0.91989 1.12004 0.90718 -0.09662 0.25773 0.30052 1.15942 0.83096 0.85056 0.76220 1.18722 0.96268 0.90198 0.55190 0.13725 0.14666 1.15912 0.83124 0.82510 0.75631 0.98691 0.97129 1.18379 0.17170 0.19988 0.52887 1.17424 0.81399 0.74457 0.36632 0.90935 0.89028 0.84069 -0.09675 -0.06093 0.25655 1.17444 0.81394 0.77081 0.34575 0.87783 0.93054 0.74255 0.02998 -0.03937 0.20908 1.17428 0.81421 0.72155 0.72298 0.86835 0.95331 0.82457 0.11976 0.28986 0.11208 1.17444 0.81402 0.77581 0.29603 0.86233 0.90034 0.77218 -0.00259 0.12151 0.19747 1.17424 0.81410 0.71645 0.84886 0.87441 0.84797 0.96828 0.08214 0.12826 0.37785 1.17435 0.81394 0.75284 0.38637 0.89118 0.78606 0.92625 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57.1403 -63.2670 48.4389 -12.3492 4.7185 15.8621 -14.8952 -9411.6180 -891.6564 -431.1773 -228.4962 335.6741 -144.8027 11.1151 38.3593 42.4161 -1586.7819 -1455.9071 -244.6646 6.6090 49.7962 -17.1819 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 0 244.23089999999985 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753080 0.000000 2.682995 2.432631 0.000000 6.784567 4.711964 4.526384 0.000000 5.000674 4.164462 2.326945 3.390074 0.000000 4.561603 2.447474 2.460268 2.547576 2.469773 0.000000 4.021688 1.379035 2.793627 3.538500 3.712548 1.416546 0.000000 6.084126 3.861223 3.844045 1.489417 2.952900 1.526321 2.593395 0.000000 3.962408 2.783013 1.368663 3.296244 1.383273 1.438619 2.420147 2.574235 0.000000 1.918629 2.910668 4.146749 7.507581 6.426271 5.292380 4.271501 6.757079 5.178929 0.000000 2.801669 4.413349 5.385993 8.986169 7.708650 6.767353 5.777595 8.248477 6.536679 1.509430 0.000000 1.822960 1.360546 1.359430 5.031291 3.558870 2.739495 2.328749 4.263429 2.315943 2.873215 4.224448 0.000000 5.194508 2.448171 4.307182 3.929902 5.033260 2.570299 1.516024 3.073624 3.845834 4.948514 6.412696 3.693162 0.000000 3.572057 5.224625 6.086081 9.886898 8.370631 7.514567 6.553978 8.994342 7.245322 2.544005 1.419450 5.002084 7.168606 0.000000 3.625266 5.330656 6.205243 9.661067 8.506125 7.640675 6.672385 9.101167 7.376437 2.545614 1.419084 5.105936 7.280794 2.442328 0.000000 4.780300 6.615793 7.368347 11.258909 9.655853 8.904782 7.955372 10.393233 8.577563 3.844125 2.461027 6.338936 8.550490 1.412308 2.822813 0.000000 4.820746 6.700555 7.467739 11.061442 9.774238 9.012193 8.053940 10.486544 8.689304 3.845758 2.461319 6.421873 8.645507 2.823056 1.412933 2.445807 0.000000 5.304649 7.255198 7.983064 11.797262 10.298747 9.579249 8.621229 11.075193 9.228526 4.356227 2.846802 6.953935 9.212734 2.449671 2.449625 1.414776 1.414314 0.000000 6.592414 4.093042 4.620005 2.101174 4.000754 2.168910 2.720539 1.102146 3.465455 6.987463 8.490843 4.786182 2.627799 9.200447 9.383430 10.610840 10.770717 11.330423 0.000000 6.564965 4.565224 4.138557 2.110928 2.759133 2.177553 3.392460 1.108972 2.802214 7.405290 8.863250 4.778680 3.961161 9.496780 9.790792 10.888747 11.147045 11.649500 1.757231 0.000000 2.468184 2.798753 4.311388 7.129683 6.487303 5.155339 4.057466 6.543107 5.203114 1.100290 2.187441 3.020108 4.586281 3.439151 2.717341 4.620336 4.111246 4.891551 6.736012 7.320994 0.000000 2.461424 2.654485 4.227528 7.364203 6.395097 5.033287 3.914787 6.444494 5.099023 1.100058 2.189784 2.925338 4.434292 2.734323 3.429010 4.122255 4.613639 4.893207 6.548468 7.047771 1.787545 0.000000 5.907500 3.212850 4.854071 3.468664 5.295032 2.894486 2.184270 3.001674 4.237781 5.697312 7.158262 4.371751 1.105971 8.034193 7.883378 9.395872 9.267678 9.952081 2.478855 4.018096 5.169055 5.316142 0.000000 5.026243 2.471065 4.733378 4.945386 5.847022 3.452535 2.141151 4.148447 4.558689 4.384663 5.767036 3.829598 1.100393 6.523349 6.604953 7.863577 7.932105 8.490854 3.723909 5.029169 3.963854 3.828177 1.792067 0.000000 5.873155 3.180358 4.842323 4.204542 5.314567 2.927304 2.181487 3.125199 4.246254 5.648194 7.078158 4.347218 1.106034 7.668220 8.065164 9.054119 9.393747 9.838179 2.419117 3.799016 5.432564 4.972461 1.781447 1.790647 0.000000 3.600551 4.974653 5.833464 9.615713 8.026505 7.150460 6.223358 8.595350 6.915181 2.744980 2.177270 4.795404 6.827645 1.096627 3.435524 2.178591 3.919675 3.443176 8.760715 9.012353 3.762112 2.532102 7.781946 6.241140 7.188058 0.000000 3.695352 5.171646 6.053890 9.199734 8.277198 7.385221 6.443968 8.793923 7.158605 2.748500 2.177455 4.987417 7.036009 3.435961 1.096749 3.919558 2.178789 3.442918 9.099931 9.556214 2.501907 3.745016 7.503337 6.392205 7.923102 4.340777 0.000000 6.837985 4.656174 4.863991 1.026343 4.134094 2.893074 3.519635 2.109840 3.795532 7.358010 8.831572 5.143570 3.664293 9.821835 9.413005 11.179506 10.822180 11.636721 2.387568 2.982303 6.843502 7.256636 2.969471 4.582749 4.101687 9.629234 8.874829 0.000000 6.623945 4.910409 4.253770 1.027438 2.887451 2.792381 3.926791 2.116326 3.078492 7.564343 8.994351 4.962350 4.608666 9.923525 9.603456 11.262239 10.981438 11.747492 2.987986 2.501498 7.212678 7.542492 4.231417 5.569234 4.988190 9.702850 9.113657 1.684868 0.000000 5.948622 4.812665 3.266634 2.999572 1.015848 2.718201 4.104552 2.643323 2.106663 7.276879 8.606782 4.406878 5.235219 9.253602 9.432432 10.564099 10.721850 11.241403 3.682317 2.161123 7.299352 7.163697 5.390109 6.166109 5.374376 8.859206 9.189616 3.904923 2.543413 0.000000 4.951618 4.683238 2.459213 4.334045 1.018704 3.367876 4.478428 3.971036 2.058462 6.582848 7.738840 3.812087 5.884852 8.350191 8.492481 9.562064 9.687234 10.177513 5.013217 3.730460 6.736730 6.650875 6.201268 6.616362 6.202169 8.037421 8.299665 5.049692 3.711932 1.758533 0.000000 5.557931 7.347253 8.042003 11.998644 10.275197 9.573519 8.649680 11.046474 9.233437 4.719356 3.451166 7.065237 9.227862 2.176651 3.918662 1.095854 3.439948 2.180174 11.240122 11.471726 5.571601 4.826228 10.132405 8.552809 9.632303 2.506748 5.015406 11.972243 12.021066 11.163122 10.157339 0.000000 5.619226 7.482003 8.202817 11.666982 10.471710 9.749967 8.809766 11.201538 9.416762 4.721287 3.451242 7.196613 9.383353 3.918894 2.177042 3.440217 1.095844 2.180075 11.506655 11.903945 4.810048 5.560423 9.919743 8.664031 10.193488 5.015511 2.506456 11.373031 11.549424 11.426766 10.365484 4.347556 0.000000 6.346433 8.350103 9.023597 12.883764 11.329283 10.666816 9.716377 12.165979 10.287454 5.452085 3.942662 8.026745 10.297179 3.443195 3.443301 2.181952 2.181556 1.095862 12.424384 12.729441 5.967845 5.969334 11.034509 9.558095 10.912235 4.349069 4.348879 12.721591 12.818559 12.281412 11.168637 2.513565 2.513630 0.000000 1.1097278 0.1396318 0.1319143 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= 205 205 206 208 208 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 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= 10440 NPrTT= 52428 LenC2= 8725 LenP2D= 27514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.16D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1120.66418309006 -1120.72029894654 -0.056115856476 -1120.96833459382 -0.248035647283 -1120.98943516306 -0.021100569241 -1120.99896343324 -0.009528270174 -1121.00117656692 -0.002213133686 -1121.00135525530 -0.000178688373 -1121.00136879337 -0.000013538071 -1121.00137216812 -0.000003374755 -1121.00137981014 -0.000007642013 -1121.00138000666 -0.000000196522 -1121.00137999973 0.000000006933 -1121.00138024945 -0.000000249719 -1121.00138025827 -0.000000008828 -1121.00138025866 -0.000000000387 -1121.00138025873 -0.000000000071 -1121.00138025876 -0.000000000025 -1121.00138026 17 1.117005855847e+03 -5.295796880083e+03 1.723963826136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37561023e-01 2.65423094e-01 1.31424311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006349951 -0.029788070 0.003638431 -0.005893395 0.001346569 -0.001950803 0.014248314 -0.002295331 -0.001513703 0.003860070 0.001232744 0.003762739 -0.002108482 0.006623190 0.004898781 0.002090981 0.001516647 0.004435130 -0.011717003 -0.007707084 0.002492278 0.010894277 0.004912373 0.006820811 -0.017659072 -0.011079011 -0.002429034 0.002884266 0.027836876 -0.003342553 -0.001785456 0.009925360 -0.001311293 0.023219744 0.010180175 0.000396921 -0.000247446 0.014343102 -0.001545878 0.002244400 0.000893106 0.003996827 0.002419089 -0.000104164 -0.004105491 -0.005406784 -0.000506540 0.009645512 -0.005110487 -0.002882248 -0.009346398 -0.009812594 -0.002458822 0.000108892 -0.001148100 -0.006838153 -0.002954877 -0.000751304 0.002020370 -0.003051932 -0.000921100 -0.005253076 0.001998233 -0.000907779 -0.005562859 -0.000656210 0.004530489 0.001075663 -0.002219552 -0.000826406 -0.005445549 0.000620425 0.003586237 0.001721990 0.002432768 0.003163417 0.001449325 0.003580795 0.003260643 0.000555387 -0.003682029 -0.001485148 0.011113295 -0.007495933 0.002048510 -0.013128394 -0.001568377 0.010808431 0.002399070 -0.000134511 -0.006935418 -0.003889360 -0.001608957 -0.002579064 0.000001114 0.004088190 -0.002426838 -0.001008037 -0.004043749 -0.005187043 -0.001199662 0.000044547 0.029788070 0.007127742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.01277258837 -1121.01280541543 -0.000032827058 -1121.01280540374 0.000000011686 -1121.01280552478 -0.000000121036 -1121.01280554016 -0.000000015385 -1121.01280554111 -0.000000000945 -1121.01280554124 -0.000000000129 -1121.01280554124 0.000000000001 -1121.01280554124 -0.000000000005 -1121.01280554 9 1.116337016113e+03 -5.257634820907e+03 1.705381102164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081708 -14.026441 -13.996720 -13.992190 -13.985308 -9.993053 -9.982670 -9.956638 -9.941067 -9.920338 -9.916852 -9.915988 -9.904485 -9.904242 -9.904041 -9.903272 -9.902996 -9.898003 -7.682726 -5.705980 -5.700637 -5.692430 -0.914410 -0.858446 -0.814014 -0.796716 -0.777131 -0.737347 -0.710867 -0.671458 -0.670793 -0.662498 -0.622461 -0.589085 -0.572845 -0.546640 -0.543548 -0.518726 -0.510743 -0.473652 -0.455587 -0.454100 -0.438769 -0.413146 -0.409855 -0.408516 -0.406643 -0.391715 -0.381859 -0.371149 -0.369122 -0.363025 -0.355845 -0.349666 -0.343561 -0.337113 -0.319110 -0.312183 -0.300634 -0.295353 -0.284864 -0.259818 -0.248127 -0.223872 -0.216363 -0.211807 -0.199571 -0.194532 -0.181651 -0.056753 -0.044855 -0.042761 -0.033827 0.013260 0.031553 0.053058 0.064206 0.080795 0.093960 0.098047 0.101488 0.103362 0.121785 0.127749 0.130766 0.136123 0.139839 0.140836 0.147994 0.158154 0.160866 0.167651 0.172743 0.178462 0.185287 0.194360 0.197214 0.209713 0.219274 0.224976 0.233565 0.250745 0.252517 0.261405 0.265475 0.270831 0.277870 0.279455 0.293405 0.298137 0.307528 0.310516 0.322006 0.329757 0.335893 0.344022 0.344827 0.349390 0.356915 0.364100 0.366628 0.373549 0.375966 0.382945 0.388486 0.396468 0.402682 0.405003 0.409404 0.413215 0.420508 0.433609 0.445244 0.447348 0.455285 0.455631 0.478486 0.483701 0.485657 0.501054 0.502840 0.523530 0.541159 0.552085 0.567418 0.588686 0.590167 0.609221 0.617388 0.623018 0.629428 0.633099 0.650713 0.652746 0.673962 0.687469 0.696363 0.717308 0.726119 0.733058 0.746068 0.773389 0.792891 0.836932 0.862427 0.891711 0.898887 0.907484 0.917259 0.928557 0.942920 0.948724 0.962419 0.972495 0.992765 1.001937 1.031050 1.036857 1.042291 1.066529 1.078326 1.090767 1.107296 1.125239 1.136706 1.157811 1.165705 1.178001 1.220787 1.229778 1.301499 1.306553 1.331746 1.362460 1.441676 1.461500 1.485613 1.508088 5.144049 5.156704 5.257536 7.457828 22.328570 22.357541 22.469937 22.529228 22.553973 22.565423 22.610129 22.620914 22.628340 22.667984 22.672147 22.728584 22.778253 31.457960 31.467501 31.542302 31.566666 191.714092 121.095979 22.045944 22.045283 22.045060 22.049769 15.956596 15.956009 15.956208 15.958640 15.956088 15.953700 15.955638 15.956210 15.955411 15.956509 15.955247 15.955208 15.955264 18.392734 17.452661 17.461089 17.472540 1.813258 1.925735 1.776761 2.063435 1.491138 1.767392 1.660199 1.612952 1.843591 1.512063 1.633848 1.714391 1.685566 1.698223 1.434492 1.480447 1.445005 1.627808 1.133914 1.222027 1.463022 1.200136 1.454125 1.260426 1.248533 1.440949 1.236798 1.177168 1.113364 1.350548 1.448187 1.247350 1.197570 1.249264 1.162648 1.374229 1.465920 1.361936 1.744944 1.413982 1.938637 1.139168 1.330130 1.676380 1.902289 1.768250 1.772522 1.708908 1.603359 1.797013 1.446610 1.879108 1.297498 2.457942 1.751186 1.352244 1.441843 1.353404 1.342303 1.404622 1.219943 1.089174 1.120751 1.234449 1.354201 1.205581 1.291209 1.329632 1.384073 1.203216 1.290854 1.344774 1.430058 1.625166 1.594310 1.530587 0.814128 1.712549 1.331341 1.542530 1.393416 1.368620 1.178453 1.631428 1.450564 1.515485 1.343714 1.292040 1.626089 1.309992 1.730894 1.544519 1.367250 1.477190 1.777651 1.741057 1.935181 2.007429 2.262335 1.692457 1.898724 1.595347 1.940175 1.987129 1.709854 2.075389 1.783018 2.123674 1.878430 2.057476 2.106151 2.182559 2.306208 2.233308 2.140434 2.102195 1.987570 1.883985 1.919027 2.679914 2.258531 2.473153 3.419951 2.405550 2.144278 2.281898 2.055967 2.201330 3.070839 2.057907 2.164048 2.539768 2.207392 2.239184 2.232413 2.368082 2.184258 2.813796 2.328344 2.343075 2.562293 2.778998 2.541496 2.839639 2.786372 2.913647 2.993861 3.138171 3.003679 3.080125 2.943132 2.690618 2.978226 3.019147 3.046167 2.953480 2.635045 2.904338 2.755916 2.719225 2.703016 2.733888 2.633985 2.568576 2.654205 2.841706 2.870583 2.743594 2.655082 2.860143 3.054042 3.326338 3.350567 4.061682 2.930733 3.891405 13.839426 13.877975 13.880536 29.776284 57.407114 57.410780 57.402381 57.410564 57.406499 57.408693 57.393715 57.400596 57.389817 57.389829 57.390575 57.391946 57.380683 80.073246 80.070893 80.073148 80.069570 495.258135 1.116337016113D+03 PT3370.100S 2018-04-10T11:48:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.322000 -0.004486 -0.011855 -0.490834 -0.614206 0.161686 0.144449 -0.600935 0.088464 -0.832549 0.452604 -0.453323 -0.800793 -0.374836 -0.375066 -0.225338 -0.225196 -0.242296 0.242614 0.200989 0.285546 0.285691 0.225034 0.263166 0.239295 0.242616 0.242554 0.259081 0.265342 0.310536 0.329321 0.229383 0.229377 0.231967 0.00000 -9.99305 -9.98267 -9.95664 -9.94107 -9.92034 -9.91685 -9.91599 -9.90448 -9.90424 -9.90404 -9.90327 -9.90300 -9.89800 -7.68273 -5.70598 -5.70064 -5.69243 -0.91441 -0.85845 -0.81401 -0.79672 -0.77713 -0.73735 -0.71087 -0.67146 -0.67079 -0.66250 -0.62246 -0.58908 -0.57285 -0.54664 -0.54355 -0.51873 -0.51074 -0.47365 -0.45559 -0.45410 -0.43877 -0.41315 -0.40986 -0.40852 -0.40664 -0.39171 -0.38186 -0.37115 -0.36912 -0.36302 -0.35585 -0.34967 -0.34356 -0.33711 -0.31911 -0.31218 -0.30063 -0.29535 -0.28486 -0.25982 -0.24813 -0.22387 -0.21636 -0.21181 -0.19957 -0.19453 -0.18165 -0.05675 -0.04486 -0.04276 -0.03383 0.01326 0.03155 0.05306 0.06421 0.08079 0.09396 0.09805 0.10149 0.10336 0.12179 0.12775 0.13077 0.13612 0.13984 0.14084 0.14799 0.15815 0.16087 0.16765 0.17274 0.17846 0.18529 0.19436 0.19721 0.20971 0.21927 0.22498 0.23357 0.25075 0.25252 0.26140 0.26548 0.27083 0.27787 0.27945 0.29341 0.29814 0.30753 0.31052 0.32201 0.32976 0.33589 0.34402 0.34483 0.34939 0.35691 0.36410 0.36663 0.37355 0.37597 0.38295 0.38849 0.39647 0.40268 0.40500 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74109 1.22727 0.97883 1.00684 1.08876 0.85478 1.78904 1.79532 1.80985 0.21211 0.21147 0.20938 0.58149 0.65883 0.84184 0.31587 0.52136 0.90602 1.15971 0.83031 0.88084 0.75036 1.03108 1.01749 0.89389 0.09067 0.03900 0.31186 1.15966 0.83041 0.87863 0.72915 0.91857 1.12622 0.91117 -0.11545 0.26998 0.29990 1.15937 0.83111 0.84118 0.75169 1.19491 0.95576 0.90850 0.56368 0.15226 0.16222 1.15907 0.83132 0.81853 0.74910 0.98287 0.97623 1.19246 0.18409 0.21618 0.53278 1.17428 0.81401 0.74386 0.39232 0.90255 0.88190 0.83578 -0.09692 -0.06339 0.25091 1.17448 0.81396 0.76880 0.37168 0.87235 0.92320 0.73872 0.03431 -0.04223 0.21645 1.17429 0.81421 0.72245 0.71980 0.86290 0.95325 0.82588 0.12649 0.28219 0.11496 1.17444 0.81403 0.77673 0.28406 0.86258 0.90372 0.77206 -0.02109 0.12679 0.18976 1.17433 0.81409 0.71785 0.85637 0.86570 0.81125 0.96956 0.08326 0.15064 0.35506 1.17440 0.81400 0.75326 0.40054 0.88774 0.77552 0.91800 -0.17632 0.19607 -0.21824 1.17442 0.81421 0.76951 0.54719 0.88348 0.87653 0.78608 0.06822 0.26621 0.24216 1.17419 0.81428 0.72508 0.71544 0.94843 0.86871 0.91901 0.26196 0.16090 0.20166 1.17441 0.81405 0.75407 0.55015 0.91809 0.76189 0.92544 0.07059 0.24601 0.16038 1.17441 0.81406 0.75421 0.54746 0.91699 0.76124 0.92727 0.07035 0.24081 0.17594 1.17442 0.81415 0.75623 0.51572 0.91386 0.75797 0.93087 0.01901 0.23822 0.10175 1.17442 0.81415 0.75608 0.51602 0.91456 0.75886 0.92918 0.02813 0.24322 0.08773 1.17443 0.81417 0.75589 0.53119 0.93313 0.75900 0.90812 0.14744 0.24148 -0.02716 0.51624 0.23423 0.51568 0.27928 0.50882 0.21023 0.50703 0.20523 0.50846 0.26761 0.50699 0.23282 0.50716 0.25717 0.51558 0.24660 0.51576 0.24796 0.50288 0.22788 0.50252 0.23068 0.49432 0.17886 0.48628 0.17874 0.51609 0.25831 0.51611 0.25826 0.51595 0.25610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.249846 -0.005203 -0.008244 -0.520676 -0.642624 0.164708 0.128277 -0.596422 0.116929 -0.798105 0.475034 -0.428006 -0.789652 -0.375072 -0.382735 -0.222202 -0.222348 -0.237689 0.249528 0.205033 0.280943 0.287737 0.223930 0.260190 0.235667 0.237821 0.236280 0.269246 0.266805 0.326825 0.334982 0.225607 0.225634 0.227954 0.00000 9.60113624e-01 3.27973083e-01 -2.16933525e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4404 0.8336 -0.0551 2.5794 -97.1355 -111.7164 -107.4426 -6.3555 2.4638 -0.8059 8.2960 -6.2849 -2.0111 -6.3555 2.4638 -0.8059 -100.5444 7.0480 18.7461 62.6711 -57.9359 35.1554 -12.0882 9.3102 14.2833 -11.7873 -9442.8637 -921.7675 -438.2380 -254.7062 251.5941 -110.3638 18.7898 5.3989 42.5168 -1646.6208 -1490.3885 -252.3487 8.1929 28.7462 -3.9413 0 -1121.0128055 4.582E-9 1.036E-5 6.1678905,-4.6726694,-1.4952211,-4.7251811,1.8317711,-0.5991759 C01 [X(C13H16N4S1)] 0.9601136 0.3279731 -0.0216934 @ 0.000033541 0.000007478 0.000005080 0.000007197 0.000008005 0.000003046 0.000034343 -0.000019457 -0.000000091 -0.000008034 0.000001906 0.000007447 0.000007998 0.000003280 -0.000010670 -0.000001323 0.000014201 -0.000005680 -0.000002195 -0.000009195 0.000009943 0.000022759 -0.000004240 -0.000018020 -0.000029157 -0.000010334 -0.000004175 0.000009561 -0.000003295 0.000003797 -0.000009366 0.000005690 -0.000003450 -0.000061716 0.000010239 -0.000000502 -0.000001477 -0.000005044 -0.000019789 0.000000493 -0.000004383 0.000005538 0.000002899 0.000005312 0.000003884 0.000002431 0.000001092 0.000008108 -0.000005995 0.000001929 0.000000840 -0.000001090 0.000000316 0.000000622 -0.000003940 -0.000002381 -0.000004415 -0.000003762 -0.000001237 -0.000000388 -0.000005392 -0.000001447 -0.000000307 0.000001871 -0.000001366 0.000000536 0.000009482 0.000001269 0.000007683 -0.000000322 -0.000001210 -0.000000421 -0.000001583 0.000002483 0.000008884 0.000004313 -0.000000515 0.000004112 0.000000475 0.000003697 -0.000000622 0.000004653 0.000007384 -0.000002290 -0.000004310 -0.000004531 -0.000004502 0.000005965 -0.000003649 -0.000001686 -0.000003474 -0.000004986 -0.000003246 0.000000271 -0.000000288 0.000005623 -0.000002269 0.000002723 0.000001118 -0.000002850 0.000000554 0.000003993 244.23089999999985 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292049 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.23089999999985 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22765.inp" -scrdir="/scratch/" chk=000292049-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 000292049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000157 0.000046 0.095191 0.029506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.9039081783 220 508 220 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 0 244.23089999999985 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753080 0.000000 2.682996 2.432631 0.000000 6.784568 4.711964 4.526384 0.000000 5.000675 4.164463 2.326946 3.390075 0.000000 4.561603 2.447475 2.460268 2.547575 2.469774 0.000000 4.021688 1.379035 2.793626 3.538500 3.712549 1.416547 0.000000 6.084127 3.861223 3.844045 1.489417 2.952901 1.526321 2.593395 0.000000 3.962409 2.783013 1.368663 3.296244 1.383274 1.438619 2.420147 2.574235 0.000000 1.918628 2.910667 4.146748 7.507581 6.426271 5.292380 4.271501 6.757078 5.178928 0.000000 2.801668 4.413348 5.385992 8.986168 7.708650 6.767353 5.777594 8.248477 6.536678 1.509430 0.000000 1.822960 1.360546 1.359429 5.031291 3.558870 2.739496 2.328749 4.263430 2.315943 2.873215 4.224448 0.000000 5.194508 2.448171 4.307182 3.929902 5.033261 2.570298 1.516024 3.073623 3.845834 4.948514 6.412695 3.693162 0.000000 3.572057 5.224625 6.086081 9.886898 8.370632 7.514567 6.553978 8.994342 7.245322 2.544005 1.419450 5.002084 7.168607 0.000000 3.625265 5.330655 6.205242 9.661066 8.506125 7.640675 6.672384 9.101167 7.376436 2.545614 1.419084 5.105935 7.280794 2.442328 0.000000 4.780299 6.615793 7.368347 11.258909 9.655853 8.904782 7.955372 10.393233 8.577563 3.844125 2.461027 6.338936 8.550490 1.412307 2.822813 0.000000 4.820746 6.700555 7.467738 11.061442 9.774239 9.012194 8.053939 10.486544 8.689304 3.845759 2.461319 6.421873 8.645507 2.823056 1.412934 2.445806 0.000000 5.304648 7.255198 7.983064 11.797262 10.298748 9.579249 8.621229 11.075193 9.228526 4.356227 2.846802 6.953935 9.212734 2.449670 2.449626 1.414776 1.414314 0.000000 6.592415 4.093043 4.620005 2.101174 4.000755 2.168910 2.720540 1.102146 3.465455 6.987463 8.490843 4.786182 2.627799 9.200448 9.383430 10.610840 10.770718 11.330424 0.000000 6.564966 4.565225 4.138557 2.110928 2.759134 2.177553 3.392460 1.108972 2.802214 7.405289 8.863250 4.778680 3.961161 9.496781 9.790792 10.888747 11.147045 11.649501 1.757231 0.000000 2.468184 2.798753 4.311387 7.129682 6.487304 5.155339 4.057465 6.543107 5.203114 1.100291 2.187441 3.020107 4.586281 3.439151 2.717340 4.620336 4.111246 4.891551 6.736012 7.320994 0.000000 2.461424 2.654484 4.227527 7.364203 6.395098 5.033287 3.914786 6.444493 5.099023 1.100058 2.189784 2.925338 4.434292 2.734324 3.429010 4.122255 4.613639 4.893207 6.548468 7.047770 1.787546 0.000000 5.907499 3.212850 4.854071 3.468664 5.295033 2.894485 2.184270 3.001674 4.237781 5.697311 7.158262 4.371750 1.105970 8.034193 7.883378 9.395871 9.267678 9.952081 2.478855 4.018096 5.169055 5.316141 0.000000 5.026242 2.471065 4.733377 4.945386 5.847023 3.452534 2.141151 4.148446 4.558688 4.384663 5.767035 3.829597 1.100393 6.523348 6.604952 7.863577 7.932105 8.490854 3.723909 5.029169 3.963853 3.828176 1.792067 0.000000 5.873155 3.180358 4.842323 4.204541 5.314567 2.927303 2.181487 3.125198 4.246254 5.648193 7.078158 4.347218 1.106034 7.668221 8.065163 9.054119 9.393747 9.838180 2.419117 3.799016 5.432563 4.972461 1.781447 1.790647 0.000000 3.600551 4.974653 5.833464 9.615713 8.026505 7.150461 6.223358 8.595351 6.915181 2.744980 2.177270 4.795404 6.827645 1.096627 3.435524 2.178591 3.919674 3.443176 8.760716 9.012353 3.762113 2.532102 7.781946 6.241140 7.188059 0.000000 3.695352 5.171646 6.053890 9.199734 8.277199 7.385221 6.443968 8.793923 7.158605 2.748500 2.177455 4.987417 7.036009 3.435961 1.096749 3.919558 2.178789 3.442918 9.099931 9.556215 2.501907 3.745016 7.503337 6.392204 7.923102 4.340777 0.000000 6.837985 4.656175 4.863992 1.026343 4.134095 2.893074 3.519635 2.109839 3.795532 7.358010 8.831572 5.143570 3.664293 9.821835 9.413005 11.179506 10.822180 11.636722 2.387568 2.982303 6.843502 7.256636 2.969471 4.582749 4.101687 9.629235 8.874829 0.000000 6.623946 4.910409 4.253771 1.027438 2.887451 2.792381 3.926791 2.116326 3.078492 7.564343 8.994351 4.962350 4.608666 9.923525 9.603456 11.262239 10.981439 11.747493 2.987986 2.501497 7.212678 7.542492 4.231417 5.569234 4.988190 9.702850 9.113657 1.684868 0.000000 5.948622 4.812665 3.266634 2.999572 1.015848 2.718202 4.104552 2.643324 2.106663 7.276879 8.606782 4.406879 5.235219 9.253603 9.432431 10.564099 10.721851 11.241403 3.682317 2.161124 7.299352 7.163697 5.390109 6.166109 5.374376 8.859206 9.189617 3.904924 2.543413 0.000000 4.951619 4.683238 2.459214 4.334046 1.018703 3.367876 4.478428 3.971037 2.058462 6.582847 7.738839 3.812087 5.884852 8.350191 8.492481 9.562064 9.687234 10.177513 5.013217 3.730460 6.736729 6.650874 6.201268 6.616362 6.202169 8.037421 8.299665 5.049692 3.711932 1.758533 0.000000 5.557931 7.347253 8.042003 11.998644 10.275197 9.573520 8.649680 11.046475 9.233437 4.719357 3.451166 7.065237 9.227862 2.176651 3.918662 1.095855 3.439948 2.180174 11.240122 11.471727 5.571601 4.826228 10.132405 8.552809 9.632303 2.506747 5.015406 11.972243 12.021066 11.163122 10.157339 0.000000 5.619225 7.482002 8.202816 11.666981 10.471710 9.749967 8.809765 11.201537 9.416762 4.721287 3.451241 7.196612 9.383352 3.918893 2.177042 3.440216 1.095844 2.180074 11.506655 11.903944 4.810048 5.560423 9.919742 8.664030 10.193487 5.015510 2.506455 11.373031 11.549424 11.426766 10.365484 4.347556 0.000000 6.346433 8.350103 9.023597 12.883764 11.329284 10.666817 9.716377 12.165979 10.287454 5.452086 3.942663 8.026745 10.297179 3.443195 3.443301 2.181951 2.181556 1.095862 12.424384 12.729442 5.967845 5.969334 11.034509 9.558094 10.912235 4.349069 4.348879 12.721592 12.818560 12.281412 11.168637 2.513564 2.513631 0.000000 C13H16N4S 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 0 244.23089999999985 AuxInfo=1/0/N:13,18,16,17,14,15,8,10,7,11,6,9,12,4,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:34SN2N2NNC3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s3s5s6;s1;s10;s1s2s3;s7;s11;s11;s14;s15;s16s17;s8;s8;s10;s10;s13;s13;s13;s14;s15;s4;s4;s5;s5;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1097279 0.1396318 0.1319143 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= 10440 NPrTT= 52428 LenC2= 8725 LenP2D= 27514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.16D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1120.68708462214 -1120.73365893408 -0.046574311940 -1120.97934877975 -0.245689845666 -1120.99854650672 -0.019197726972 -1121.00990264786 -0.011356141140 -1121.01260671909 -0.002704071230 -1121.01282601304 -0.000219293946 -1121.01284200133 -0.000015988290 -1121.01284561720 -0.000003615874 -1121.01280110854 0.000044508663 -1121.01280132413 -0.000000215596 -1121.01280132552 -0.000000001385 -1121.01280156632 -0.000000240802 -1121.01280157935 -0.000000013029 -1121.01280158003 -0.000000000678 -1121.01280158013 -0.000000000101 -1121.01280158013 -0.000000000002 -1121.01280158014 -0.000000000012 -1121.01280158 18 1.116337044120e+03 -5.257634704598e+03 1.705380950719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907186. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.92D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.18D+02 2.30D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.95D-01 8.65D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.72D-04 1.38D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.09D-08 2.40D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.01D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.55D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.478 -0.144 152.452 1.400 0.470 133.282 505.741 5.486 301.266 5.593 0.188 253.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065S 2018-04-10T11:57:03.000+02:00 -88.08172 -14.02644 -13.99672 -13.99219 -13.98530 -9.99305 -9.98267 -9.95665 -9.94106 -9.92034 -9.91686 -9.91598 -9.90448 -9.90424 -9.90404 -9.90327 -9.90299 -9.89801 -7.68273 -5.70599 -5.70064 -5.69244 -0.91441 -0.85845 -0.81401 -0.79672 -0.77712 -0.73735 -0.71087 -0.67146 -0.67079 -0.66250 -0.62246 -0.58909 -0.57285 -0.54664 -0.54355 -0.51873 -0.51074 -0.47365 -0.45558 -0.45410 -0.43877 -0.41315 -0.40985 -0.40852 -0.40665 -0.39172 -0.38186 -0.37115 -0.36912 -0.36303 -0.35585 -0.34967 -0.34356 -0.33711 -0.31911 -0.31218 -0.30063 -0.29535 -0.28487 -0.25982 -0.24813 -0.22387 -0.21636 -0.21181 -0.19957 -0.19453 -0.18165 -0.05675 -0.04486 -0.04277 -0.03383 0.01326 0.03155 0.05305 0.06420 0.08079 0.09396 0.09805 0.10149 0.10337 0.12178 0.12775 0.13076 0.13612 0.13983 0.14084 0.14799 0.15816 0.16086 0.16766 0.17274 0.17846 0.18529 0.19435 0.19721 0.20974 0.21926 0.22499 0.23357 0.25072 0.25253 0.26143 0.26548 0.27089 0.27784 0.27944 0.29340 0.29814 0.30752 0.31051 0.32202 0.32975 0.33589 0.34403 0.34483 0.34938 0.35691 0.36410 0.36662 0.37354 0.37597 0.38295 0.38849 0.39646 0.40268 0.40500 0.40940 0.41323 0.42051 0.43362 0.44524 0.44734 0.45529 0.45562 0.47850 0.48372 0.48564 0.50106 0.50284 0.52353 0.54115 0.55208 0.56741 0.58866 0.59016 0.60923 0.61738 0.62300 0.62944 0.63309 0.65069 0.65273 0.67394 0.68749 0.69635 0.71732 0.72613 0.73305 0.74608 0.77338 0.79290 0.83692 0.86242 0.89171 0.89888 0.90748 0.91726 0.92855 0.94292 0.94872 0.96242 0.97250 0.99276 1.00191 1.03102 1.03686 1.04230 1.06653 1.07832 1.09073 1.10728 1.12524 1.13670 1.15781 1.16570 1.17800 1.22077 1.22977 1.30150 1.30656 1.33175 1.36246 1.44168 1.46149 1.48561 1.50809 5.14405 5.15671 5.25752 7.45782 22.32857 22.35753 22.46993 22.52923 22.55397 22.56542 22.61014 22.62092 22.62834 22.66799 22.67215 22.72857 22.77825 31.45796 31.46750 31.54230 31.56667 191.71408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.249885 -0.005200 -0.008280 -0.520670 -0.642673 0.164798 0.128126 -0.596443 0.117078 -0.798132 0.475160 -0.428064 -0.789632 -0.375118 -0.382820 -0.222140 -0.222392 -0.237707 0.249553 0.205017 0.280936 0.287747 0.223925 0.260185 0.235684 0.237848 0.236285 0.269242 0.266794 0.326827 0.334987 0.225580 0.225650 0.227965 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 S N N N N C C C C C C C C C C C C C 0.249885 -0.005200 -0.008280 0.015366 0.019140 0.164798 0.128126 -0.141873 0.117078 -0.229449 0.475160 -0.428064 -0.069838 -0.137270 -0.146535 0.003440 0.003258 -0.009742 0.00000 -9.62628637e-01 3.18510514e-01 -4.04876479e-02 3.15477872e+02 -1.44329505e-01 1.52452305e+02 1.39972591e+00 4.70361630e-01 1.33281755e+02 -14.2055 -0.0024 -0.0020 -0.0004 2.0782 4.4957 7.6914 21.6312 43.4858 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 -11.2591 21.5703 43.4524 50.4849 62.5237 79.0101 112.1933 126.4432 162.1220 184.2579 201.6432 211.7520 222.7728 265.2830 306.7724 322.4990 340.9874 371.5963 402.8815 428.9179 454.0043 477.3081 515.6677 533.9334 542.4395 548.0441 564.8130 590.8658 616.5311 647.5791 657.8420 662.0194 701.7609 731.4949 777.0128 795.1952 808.6347 849.2177 851.8154 883.7942 887.4108 925.0421 957.9992 976.3037 989.7697 994.5784 1004.9425 1026.1314 1038.3567 1044.9347 1057.3126 1072.4047 1121.5986 1139.2058 1170.9596 1172.0949 1187.3170 1217.5159 1243.0708 1273.6203 1285.1508 1319.2427 1324.4073 1338.3618 1345.3767 1383.7921 1390.9646 1432.0446 1438.8629 1446.1320 1452.2075 1473.5261 1480.1700 1483.3708 1522.9589 1541.6092 1593.0992 1613.4269 1617.4194 1651.9588 2974.2816 2983.2516 3051.5961 3060.1003 3075.0479 3118.7477 3120.6973 3123.2715 3127.0172 3136.0726 3147.2999 3163.8387 3433.6006 3543.2544 3556.6165 3696.1946 4.7116 3.7112 5.4022 4.0669 3.4582 5.5811 5.4221 1.0626 3.5278 5.8297 2.8482 2.8202 2.0493 5.0836 2.7535 2.2465 1.9894 7.3077 2.8018 1.1762 3.3888 3.9405 3.3250 4.4419 2.8318 1.7859 6.1654 2.8798 6.3330 1.9494 4.6944 6.5003 1.6260 3.9330 2.2037 5.9199 3.9527 1.6098 1.2500 4.6238 1.6294 1.4670 2.0818 1.3911 5.6790 1.3453 2.4040 2.1973 1.7111 1.6795 3.0086 1.4846 1.0869 2.7621 1.9645 1.0519 1.1144 1.9560 1.6235 6.2015 4.8571 1.2316 1.2790 1.3751 4.8453 8.7748 1.2627 3.8956 2.1596 1.1220 1.1498 1.0876 1.1443 2.3413 4.9597 5.3239 6.1077 5.9324 1.3121 1.0830 1.0703 1.0389 1.0581 1.0972 1.0922 1.0976 1.0850 1.0908 1.1050 1.0921 1.0965 1.1017 1.0453 1.0452 1.0963 1.1038 0.0004 0.0010 0.0060 0.0061 0.0080 0.0205 0.0402 0.0100 0.0546 0.1166 0.0682 0.0745 0.0599 0.2108 0.1527 0.1377 0.1363 0.5945 0.2679 0.1275 0.4115 0.5289 0.5209 0.7461 0.4909 0.3160 1.1588 0.5924 1.4183 0.4817 1.1970 1.6785 0.4718 1.2399 0.7839 2.2055 1.5228 0.6840 0.5344 2.1279 0.7560 0.7396 1.1257 0.7812 3.2779 0.7841 1.4304 1.3632 1.0870 1.0805 1.9817 1.0060 0.8056 2.1120 1.5870 0.8515 0.9256 1.7083 1.4781 5.9269 4.7265 1.2629 1.3218 1.4512 5.1673 9.8999 1.4394 4.7070 2.6343 1.3824 1.4287 1.3913 1.4772 3.0353 6.7777 7.4547 9.1329 9.0988 2.0224 1.7413 5.5788 5.4473 5.8052 6.0535 6.0847 6.2900 6.2254 6.2695 6.3663 6.3284 6.3994 6.4974 7.2608 7.7315 8.1709 8.8848 0.1846 0.0852 0.8383 0.0781 2.3729 1.0995 0.3757 1.1428 1.8702 4.9206 10.3755 17.5363 23.8678 6.6995 4.0956 0.8597 5.0780 3.4131 0.0171 144.0961 41.6368 9.7950 6.0193 15.4437 37.6207 30.4452 31.1729 27.9919 0.1549 229.7408 18.2553 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