Gaussian 09 GINC-KIMIK2023 CBGUSER 000256549 EM64L-G09RevD.01 24-Feb-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 284.3145999999998 0 1 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29606.inp" -scrdir="/scratch/" chk=000256549.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 000256549 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 10 13 20 5 6 9 7 8 10 7 21 22 8 23 24 25 26 27 28 11 12 13 14 29 15 30 17 16 31 16 32 18 19 33 34 35 36 20 37 38 1.6668 1.7476 1.7393 1.4882 1.5035 1.4462 1.4922 1.488 1.3537 1.5376 1.1131 1.1164 1.5398 1.1153 1.1139 1.1184 1.118 1.1145 1.116 1.4054 1.413 1.4549 1.3969 1.0878 1.3916 1.088 1.3651 1.4008 1.0893 1.406 1.0892 1.494 1.4453 1.0841 1.0992 1.0976 1.0995 1.3608 1.0827 1.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 11 1 1 4 9 9 14 9 9 15 2 2 10 11 11 16 12 12 16 14 14 15 13 13 19 16 16 16 34 34 35 17 17 20 2 2 19 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 12 4 13 13 14 29 29 15 30 30 10 17 17 16 31 31 16 32 32 15 18 18 19 33 33 34 35 36 35 36 36 20 37 37 19 38 38 92.8249 112.2103 116.8231 112.591 115.8106 119.99 124.1077 114.1347 110.3055 106.3618 109.8185 110.5332 105.2725 113.3077 106.3804 111.4983 108.8063 109.4521 107.1375 110.4842 109.5488 108.9688 110.4129 111.1389 106.1817 111.0081 110.712 108.7973 109.0251 110.5604 106.6491 123.6474 117.0713 119.1273 120.2806 118.8125 120.9052 120.2004 120.9713 118.8283 120.1819 120.1637 119.6402 120.7729 110.1483 128.9285 120.7745 119.2224 120.0023 120.7368 119.5715 119.6911 118.9773 121.0295 119.9931 113.1085 124.7774 122.1108 111.3644 112.7252 111.1671 106.9675 107.3166 107.0058 113.5854 121.378 125.035 110.3194 121.1362 128.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 12 12 3 3 11 11 1 1 4 4 9 9 29 29 9 9 30 30 2 2 10 10 11 11 31 31 12 12 32 32 14 14 14 15 15 15 13 13 33 33 17 17 37 37 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 13 13 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 10 17 19 38 7 21 22 7 21 22 8 23 24 8 23 24 11 12 11 12 5 25 26 5 25 26 6 27 28 6 27 28 1 13 1 13 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 14 29 14 29 15 30 15 30 2 17 2 17 16 31 16 31 16 32 16 32 19 33 19 33 15 18 15 18 14 18 14 18 34 35 36 34 35 36 20 37 20 37 2 38 2 38 177.0303 1.1045 -0.791 179.9135 -43.3594 -167.5482 78.789 88.8175 -35.3713 -149.0341 -11.8934 -131.3987 112.122 -146.1436 94.3512 -22.1281 -3.9714 171.4683 128.0317 -56.5285 -10.0698 -131.9232 112.3068 173.2698 51.4164 -64.3536 -42.9132 -164.1465 78.9645 133.5932 12.3599 -104.5291 0.8801 -178.6508 -175.4885 4.9806 56.0102 177.3528 -65.0854 -179.5404 -58.1978 59.3639 -63.8207 57.5219 175.0837 55.7454 177.9648 -65.0977 173.8517 -63.9289 53.0086 -69.3789 52.8405 169.778 174.9542 -4.9988 -0.3971 179.6499 -175.5694 3.0554 0.0852 178.71 -108.7107 66.3707 70.827 -114.0917 0.5379 -179.7846 -179.5081 0.1694 0.0921 179.7956 -178.5399 1.1636 -1.1286 178.2232 -176.6279 2.7239 -0.3559 179.7882 179.9691 0.1132 0.0406 179.898 -179.6625 0.1948 -122.8591 -2.6224 117.5233 57.2865 177.5232 -62.3311 0.5606 -179.8772 -178.8107 0.7514 0.2919 179.521 -179.2516 -0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11399 LenP2D= 35487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00237 0.00567 0.00674 0.00842 0.00994 0.01058 0.01367 0.01547 0.01767 0.01811 0.01907 0.01972 0.02027 0.02068 0.02071 0.02088 0.02107 0.02116 0.02121 0.02128 0.02281 0.02367 0.02734 0.02931 0.03474 0.03700 0.04194 0.05107 0.05476 0.05502 0.05909 0.06135 0.07177 0.07188 0.08136 0.08883 0.09035 0.09191 0.09247 0.09571 0.10968 0.12537 0.14695 0.15589 0.15994 0.15999 0.16001 0.16002 0.16018 0.16025 0.16058 0.16136 0.19721 0.21242 0.21704 0.21940 0.22206 0.22971 0.23098 0.24077 0.24624 0.24833 0.24978 0.25024 0.26460 0.26737 0.27120 0.27675 0.28556 0.30292 0.30986 0.31661 0.31737 0.31813 0.31958 0.32012 0.32055 0.32191 0.32292 0.32382 0.32840 0.33046 0.33748 0.33802 0.33964 0.34041 0.34891 0.34916 0.35047 0.35325 0.35501 0.35670 0.36396 0.36593 0.37843 0.38321 0.41178 0.41332 0.42440 0.44608 0.44703 0.45196 0.46656 0.47362 0.48765 0.53468 0.56328 RFO step: Lambda=-4.64533593D-07. 1 2 3 0.00298110 0.00000550 0.00000000 0.00000252 0.00000178 0.00000178 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.26780 3.46193 3.38070 2.78292 2.77922 2.65675 2.80618 2.81506 2.60625 2.90626 2.08957 2.10375 2.91412 2.09146 2.10248 2.08764 2.09389 2.08196 2.09252 2.69711 2.70167 2.78781 2.66579 2.06829 2.66070 2.06897 2.63396 2.67682 2.07366 2.68158 2.07446 2.87173 2.71544 2.06324 2.09141 2.08636 2.09200 2.62136 2.06429 2.05770 1.57795 2.03350 2.12607 2.12282 2.01195 2.08324 2.17096 1.93988 1.90870 1.95476 1.86973 1.91824 1.86920 1.93023 1.91092 1.96072 1.87331 1.91231 1.87346 1.94426 1.88933 1.91175 1.92929 1.93099 1.85567 1.93317 1.90229 1.92928 1.90769 1.90655 1.88408 2.11865 2.11465 2.04988 2.12729 2.07435 2.08135 2.10747 2.10278 2.07259 2.10850 2.10051 2.07370 2.14261 1.91396 2.21997 2.12991 2.07165 2.08157 2.12898 2.07244 2.08168 2.04158 2.12426 2.11735 1.99903 2.11352 2.17040 1.94774 1.94250 1.94832 1.87716 1.86786 1.87631 1.98150 2.15600 2.14562 1.95213 2.07622 2.25474 3.03747 0.01138 -0.00012 -3.12808 -0.51996 -2.58073 1.63322 2.66397 0.60320 -1.46603 -0.47369 -2.53443 1.66901 2.62564 0.56491 -1.51484 0.21737 -2.92277 -2.87972 0.26333 -0.43860 -2.56331 1.70348 2.89159 0.76688 -1.24952 -0.55233 -2.65176 1.56337 2.38995 0.29052 -1.77754 0.11363 -3.00622 -2.82106 0.34228 1.01370 3.11506 -1.11730 3.09789 -1.08394 0.96690 -1.16026 0.94110 2.99194 1.04546 -3.14152 -1.08360 3.12903 -1.05795 0.99997 -1.12518 0.97102 3.02894 -3.13719 0.03299 0.00300 -3.11001 -3.13722 0.03778 0.00577 -3.10241 -2.38903 0.61588 0.73148 -2.54679 -0.00928 -3.13845 3.10421 -0.02496 -0.00874 -3.13603 3.09995 -0.02735 -0.02004 3.09930 -3.03966 0.07967 0.00638 -3.13437 3.13548 -0.00528 0.00259 -3.13984 3.12981 -0.01262 -2.13973 -0.04248 2.05407 1.00274 3.09998 -1.08665 0.02085 -3.13297 -3.09766 0.03171 -0.01113 3.11507 -3.14058 -0.01438 0.00017 0.00002 -0.00010 0.00001 0.00003 0.00011 -0.00002 0.00000 -0.00003 0.00000 0.00006 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00003 -0.00013 0.00005 -0.00002 0.00003 0.00005 0.00002 0.00005 0.00008 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00009 0.00000 0.00003 0.00004 0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00008 -0.00003 0.00008 -0.00005 -0.00004 -0.00003 0.00007 -0.00001 -0.00001 0.00002 0.00009 -0.00003 -0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00008 0.00090 0.00087 0.00090 0.00078 0.00075 0.00078 0.00095 0.00046 -0.00001 -0.00050 -0.00033 -0.00023 0.00017 0.00027 0.00028 0.00006 -0.00027 0.00012 -0.00023 0.00010 -0.00012 -0.00001 -0.00003 0.00007 0.00016 -0.00018 -0.00013 0.00003 0.00004 0.00000 -0.00001 0.00011 -0.00011 0.00000 -0.00024 0.00011 -0.00009 0.00008 0.00014 0.00001 0.00004 0.00020 0.00001 -0.00010 0.00005 -0.00013 0.00005 0.00001 0.00004 0.00004 0.00003 0.00011 0.00001 0.00005 0.00010 0.00010 0.00003 0.00006 -0.00012 0.00022 0.00015 0.00015 -0.00005 -0.00014 -0.00010 0.00010 0.00005 -0.00020 0.00035 -0.00013 -0.00001 0.00021 -0.00021 0.00007 0.00013 0.00008 0.00002 -0.00023 -0.00007 0.00027 0.00004 -0.00022 -0.00028 0.00014 0.00004 -0.00007 -0.00004 0.00011 0.00003 -0.00002 -0.00005 -0.00005 -0.00014 0.00020 -0.00002 0.00016 -0.00013 0.00026 -0.00011 -0.00021 0.00000 -0.00001 0.00001 0.00000 -0.00019 0.00019 -0.00003 -0.00005 0.00008 0.00002 0.00031 -0.00031 0.00002 -0.00001 0.00007 -0.00002 -0.00005 -0.00001 -0.00004 -0.00031 0.00035 0.00000 0.00006 -0.00006 0.00043 0.00092 -0.00057 -0.00042 0.00101 0.00109 0.00115 -0.00419 -0.00412 -0.00406 -0.00080 -0.00087 -0.00076 0.00440 0.00432 0.00444 0.00157 0.00208 -0.00390 -0.00340 -0.00034 -0.00049 -0.00053 -0.00170 -0.00185 -0.00189 0.00039 0.00054 0.00060 0.00183 0.00198 0.00204 -0.00106 0.00071 -0.00252 -0.00076 -0.00040 -0.00018 -0.00039 -0.00044 -0.00022 -0.00043 -0.00039 -0.00017 -0.00039 0.00018 0.00022 0.00019 0.00047 0.00052 0.00048 0.00033 0.00037 0.00034 0.00042 0.00033 -0.00007 -0.00016 -0.00044 -0.00043 0.00005 0.00006 -0.00010 -0.00067 -0.00181 -0.00238 0.00002 -0.00004 0.00010 0.00005 0.00003 -0.00008 0.00002 -0.00009 -0.00108 -0.00020 -0.00059 0.00028 0.00006 -0.00003 0.00011 0.00003 -0.00008 0.00001 0.00003 0.00012 0.00083 0.00081 0.00084 0.00074 0.00072 0.00075 0.00068 0.00044 -0.00023 -0.00048 0.00007 -0.00009 0.00032 0.00016 3.26808 3.46199 3.38043 2.78303 2.77899 2.65685 2.80606 2.81505 2.60622 2.90633 2.08973 2.10357 2.91399 2.09149 2.10252 2.08764 2.09388 2.08207 2.09241 2.69711 2.70143 2.78792 2.66570 2.06837 2.66084 2.06898 2.63400 2.67702 2.07367 2.68148 2.07452 2.87160 2.71549 2.06325 2.09145 2.08640 2.09203 2.62147 2.06429 2.05775 1.57805 2.03360 2.12609 2.12287 2.01183 2.08345 2.17111 1.94002 1.90865 1.95462 1.86962 1.91833 1.86925 1.93004 1.91126 1.96059 1.87329 1.91252 1.87325 1.94433 1.88946 1.91183 1.92931 1.93077 1.85560 1.93344 1.90232 1.92906 1.90742 1.90670 1.88412 2.11858 2.11461 2.04999 2.12732 2.07433 2.08130 2.10742 2.10264 2.07278 2.10847 2.10067 2.07357 2.14286 1.91386 2.21977 2.12991 2.07164 2.08157 2.12898 2.07225 2.08187 2.04155 2.12420 2.11743 1.99905 2.11383 2.17009 1.94776 1.94249 1.94839 1.87714 1.86781 1.87631 1.98146 2.15569 2.14597 1.95213 2.07628 2.25468 3.03789 0.01231 -0.00068 -3.12850 -0.51895 -2.57965 1.63437 2.65978 0.59908 -1.47009 -0.47449 -2.53530 1.66825 2.63004 0.56923 -1.51041 0.21894 -2.92069 -2.88362 0.25993 -0.43894 -2.56380 1.70295 2.88989 0.76503 -1.25141 -0.55194 -2.65123 1.56397 2.39178 0.29249 -1.77550 0.11257 -3.00551 -2.82358 0.34152 1.01330 3.11488 -1.11769 3.09745 -1.08416 0.96646 -1.16065 0.94093 2.99155 1.04564 -3.14130 -1.08342 3.12951 -1.05743 1.00045 -1.12485 0.97140 3.02928 -3.13677 0.03332 0.00293 -3.11017 -3.13767 0.03735 0.00581 -3.10235 -2.38914 0.61521 0.72967 -2.54917 -0.00927 -3.13849 3.10431 -0.02491 -0.00871 -3.13612 3.09997 -0.02744 -0.02112 3.09909 -3.04025 0.07996 0.00644 -3.13440 3.13559 -0.00525 0.00251 -3.13983 3.12984 -0.01250 -2.13890 -0.04168 2.05491 1.00348 3.10070 -1.08590 0.02153 -3.13254 -3.09789 0.03123 -0.01106 3.11498 -3.14026 -0.01422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000031 0.009755 0.002981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.144478e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 10 13 20 5 6 9 7 8 10 7 21 22 8 23 24 25 26 27 28 11 12 13 14 29 15 30 17 16 31 16 32 18 19 33 34 35 36 20 37 38 1.7292 1.832 1.789 1.4727 1.4707 1.4059 1.485 1.4897 1.3792 1.5379 1.1058 1.1133 1.5421 1.1068 1.1126 1.1047 1.108 1.1017 1.1073 1.4272 1.4297 1.4752 1.4107 1.0945 1.408 1.0949 1.3938 1.4165 1.0973 1.419 1.0978 1.5197 1.4369 1.0918 1.1067 1.1041 1.107 1.3872 1.0924 1.0889 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 11 1 1 4 9 9 14 9 9 15 2 2 10 11 11 16 12 12 16 14 14 15 13 13 19 16 16 16 34 34 35 17 17 20 2 2 19 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 12 4 13 13 14 29 29 15 30 30 10 17 17 16 31 31 16 32 32 15 18 18 19 33 33 34 35 36 35 36 36 20 37 37 19 38 38 90.4098 116.5109 121.8147 121.6285 115.2762 119.3608 124.3871 111.1468 109.3603 111.9996 107.1274 109.9068 107.0973 110.5943 109.4875 112.341 107.3326 109.5672 107.3414 111.3981 108.2507 109.5351 110.5403 110.6378 106.322 110.7622 108.9929 110.5399 109.3027 109.2375 107.95 121.3899 121.1606 117.4494 121.8849 118.8514 119.2523 120.7493 120.4804 118.7505 120.808 120.3506 118.8143 122.7623 109.662 127.1952 122.0347 118.6966 119.2649 121.9816 118.7421 119.2713 116.9738 121.7109 121.3152 114.536 121.0957 124.3549 111.5974 111.2972 111.6306 107.5536 107.0207 107.5047 113.5315 123.5297 122.9349 111.8485 118.9588 129.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 12 12 3 3 11 11 1 1 4 4 9 9 29 29 9 9 30 30 2 2 10 10 11 11 31 31 12 12 32 32 14 14 14 15 15 15 13 13 33 33 17 17 37 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 13 13 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 10 17 19 38 7 21 22 7 21 22 8 23 24 8 23 24 11 12 11 12 5 25 26 5 25 26 6 27 28 6 27 28 1 13 1 13 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 14 29 14 29 15 30 15 30 2 17 2 17 16 31 16 31 16 32 16 32 19 33 19 33 15 18 15 18 14 18 14 18 34 35 36 34 35 36 20 37 20 37 2 38 2 174.034 0.6523 -0.0068 -179.2259 -29.7917 -147.8651 93.5768 152.6344 34.561 -83.9971 -27.1407 -145.2119 95.6271 150.4381 32.3669 -86.7941 12.4545 -167.4622 -164.9957 15.0877 -25.1298 -146.8669 97.6022 165.6759 43.9388 -71.5921 -31.6461 -151.9347 89.5745 136.9339 16.6453 -101.8455 6.5106 -172.2436 -161.6347 19.6111 58.0805 178.4796 -64.0164 177.4959 -62.105 55.399 -66.4778 53.9213 171.4253 59.9005 -179.9958 -62.0859 179.2804 -60.6158 57.2941 -64.4682 55.6356 173.5454 -179.748 1.8901 0.1717 -178.1902 -179.7497 2.1648 0.3305 -177.755 -136.8816 35.2875 41.9106 -145.9203 -0.5318 -179.8197 177.858 -1.4299 -0.5006 -179.6814 177.6138 -1.567 -1.1482 177.5765 -174.1597 4.565 0.3657 -179.5862 179.6496 -0.3023 0.1483 -179.8996 179.3249 -0.723 -122.5976 -2.4342 117.6896 57.4525 177.616 -62.2602 1.1943 -179.5061 -177.4829 1.8167 -0.6378 178.4805 -179.9422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.966356 0.000000 5.265081 5.978575 0.000000 2.624199 3.424350 2.965784 0.000000 4.469681 5.632376 1.488168 2.489389 0.000000 4.975164 4.985901 1.503531 2.495552 2.483312 0.000000 2.943835 4.787240 2.539742 1.492232 1.537650 2.876951 0.000000 4.037054 3.498664 2.542366 1.487966 2.691153 1.539796 2.524738 0.000000 5.925845 7.155283 1.446167 3.983943 2.499658 2.454092 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0.75112 0.55009 0.89044 0.93468 0.80186 0.15970 0.16381 0.22579 1.17436 0.81401 0.75031 0.54640 0.89568 0.93073 0.80327 0.12149 0.11034 0.23192 1.17435 0.81405 0.75713 0.35744 0.87903 0.91869 0.80512 -0.05028 -0.26172 0.13198 1.17437 0.81411 0.75426 0.49337 0.86718 0.83623 0.92280 0.16628 0.14150 0.08414 1.17416 0.81430 0.72442 0.72093 0.89471 0.93589 0.91859 0.16575 0.26171 0.21263 1.17439 0.81422 0.75946 0.43338 0.86218 0.82980 0.93528 0.08878 0.16798 0.07010 1.17434 0.81419 0.75810 0.61733 0.90902 0.86865 0.87014 0.22395 0.25794 0.04566 0.50907 0.24512 0.51186 0.24855 0.51215 0.26682 0.50960 0.26195 0.50135 0.24460 0.50441 0.22853 0.50439 0.22546 0.50954 0.25868 0.52155 0.24814 0.52001 0.24616 0.52014 0.24474 0.51994 0.24669 0.51376 0.20959 0.51154 0.26049 0.51423 0.26047 0.51111 0.25939 0.51559 0.23420 0.51074 0.21369 -1.3795 3.6094 0.2875 3.8747 -129.9145 -135.3885 -129.2485 17.1245 2.5052 -5.7490 1.6026 -3.8713 2.2687 17.1245 2.5052 -5.7490 -123.8464 59.2774 -10.0869 -76.3045 77.2688 -45.1736 -13.6886 7.5922 8.7121 -3.0692 -9836.6835 -1417.1493 -920.4020 396.2259 197.5725 80.0976 23.8384 68.7433 10.2415 -1933.6260 -1874.6507 -400.1078 -62.5050 65.4870 31.1714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.355532 0.000000 5.333935 5.582943 0.000000 2.722476 3.305347 2.933803 0.000000 4.548908 5.367724 1.472656 2.497357 0.000000 5.001134 4.738585 1.470702 2.495158 2.503039 0.000000 3.029728 4.694070 2.483557 1.484966 1.537928 2.777869 0.000000 4.112770 3.221421 2.477195 1.489667 2.750669 1.542088 2.512625 0.000000 6.684338 6.848145 1.405892 4.339646 2.515585 2.511590 3.767434 3.753343 0.000000 1.729244 2.908187 4.292113 1.379166 3.773778 3.701098 2.472961 2.538087 5.696147 0.000000 7.426127 7.742901 2.470596 5.226975 2.938059 3.811751 4.400499 4.838327 1.427249 6.584015 0.000000 7.582897 7.523461 2.469924 5.224685 3.819643 2.935095 4.864283 4.394881 1.429663 6.519304 2.441755 0.000000 2.761994 1.831975 5.233282 2.463107 4.928113 4.358090 3.825078 2.972992 6.609314 1.475246 7.588286 7.289396 0.000000 8.801222 9.042737 3.757515 6.604011 4.344320 4.968466 5.785085 6.115789 2.466956 7.965207 1.410677 2.808098 8.941152 0.000000 8.932275 8.852182 3.755484 6.600073 4.976006 4.336723 6.141344 5.771105 2.467437 7.910390 2.809284 1.407979 8.688253 2.417360 0.000000 9.513167 9.574318 4.297797 7.231506 5.227714 5.219907 6.568312 6.546775 2.891907 8.586019 2.473132 2.472345 9.466778 1.416512 1.419031 0.000000 3.273892 2.649006 6.448599 3.720844 6.217358 5.447132 5.012710 4.181396 7.807941 2.570070 8.859923 8.368092 1.393834 10.194397 9.771414 10.641116 0.000000 11.013506 11.039616 5.817439 8.751120 6.714339 6.703768 8.066814 8.041701 4.411553 10.105037 3.869888 3.865543 10.974897 2.564921 2.562146 1.519654 12.140143 0.000000 4.629666 2.640417 7.407275 4.809983 7.260162 6.324456 6.199599 4.986051 8.725047 3.801869 9.788969 9.219877 2.381393 11.096590 10.599031 11.500194 1.436948 12.977637 0.000000 5.164431 1.788990 7.153760 4.757917 7.026944 6.126176 6.194195 4.694991 8.418466 4.017451 9.412859 8.948457 2.569727 10.694391 10.286928 11.125917 2.362349 12.580107 1.387165 0.000000 5.047130 6.409156 2.114488 3.425378 1.105754 3.372543 2.142321 3.822470 2.668548 4.589594 2.668196 4.012458 5.861699 3.982134 4.975578 5.002569 7.109919 6.415853 8.225983 8.056940 0.000000 4.913966 5.110066 2.153214 2.810266 1.113258 3.074060 2.184143 2.962025 3.025892 4.021126 3.183157 4.374316 5.011477 4.556780 5.444806 5.559269 6.378674 7.003725 7.281204 6.861842 1.784893 0.000000 5.992485 5.052555 2.115152 3.429121 3.364503 1.106751 3.844878 2.149384 2.655854 4.567571 3.990292 2.656657 4.969755 4.949425 3.960445 4.976400 5.997834 6.383590 6.687283 6.359828 4.204795 3.748106 0.000000 4.852433 5.197770 2.155171 2.783459 3.093371 1.112583 3.006699 2.182910 3.045603 3.760715 4.395529 3.203380 4.469609 5.471247 4.578331 5.586274 5.363832 7.029950 6.352185 6.386032 3.786141 3.890930 1.787955 0.000000 2.732730 4.913349 3.439962 2.110232 2.185841 3.849972 1.104734 3.371694 4.636961 2.648624 5.029441 5.838454 4.035735 6.408849 7.055016 7.337670 5.189518 8.807056 6.383611 6.393846 2.496353 2.490309 4.889941 4.101279 0.000000 3.046104 5.407722 2.786409 2.129146 2.189569 2.992301 1.108039 3.079764 3.932847 2.855175 4.653278 4.855067 4.253888 5.950341 6.109227 6.614204 5.248383 8.082634 6.547488 6.742912 2.455286 3.105169 4.094930 2.815773 1.770935 0.000000 4.297498 2.831003 3.422469 2.121596 3.827450 2.171414 3.393930 1.101724 4.608327 2.647751 5.799279 5.004122 2.585570 7.012569 6.373377 7.295989 3.564819 8.759145 4.231167 4.001789 4.876566 4.053669 2.473660 2.478495 4.206788 3.792935 0.000000 4.754738 3.051595 2.741846 2.145403 2.901673 2.174723 3.028023 1.107313 3.867943 3.148855 4.764195 4.609416 3.393954 6.017364 5.891470 6.534188 4.682614 7.997356 5.275087 4.696683 4.001575 2.695376 2.453202 3.092975 3.710497 3.834430 1.786585 0.000000 7.099581 7.575788 2.727050 5.062317 2.612120 4.169085 4.102001 4.909534 2.195381 6.371599 1.094492 3.445107 7.440200 2.161762 3.903007 3.448711 8.760433 4.726111 9.707455 9.306496 2.171592 2.632908 4.524454 4.826041 4.515224 4.498167 5.959032 4.740883 0.000000 7.372438 7.190206 2.722917 5.054982 4.174226 2.611713 4.936325 4.108079 2.196467 6.245839 3.444141 1.094852 6.888990 3.902089 2.160337 3.449297 7.848717 4.721993 8.663159 8.466779 4.541986 4.806424 2.176044 2.642841 5.995338 4.836134 4.501856 4.484022 4.369144 0.000000 9.450685 9.779924 4.631602 7.355263 4.970377 5.929573 6.436372 6.972259 3.450643 8.700816 2.163505 3.905329 9.719844 1.097336 3.417494 2.174942 11.009621 2.772108 11.918460 11.479779 4.464597 5.053296 5.960359 6.467638 6.920928 6.646800 7.921209 6.795887 2.464151 4.999390 0.000000 9.666797 9.468018 4.629573 7.350029 5.937948 4.964263 7.001908 6.427623 3.452039 8.611383 3.906924 2.161934 9.302198 3.417503 1.097759 2.177622 10.301204 2.766700 11.080741 10.797373 5.988211 6.441201 4.447051 5.073115 7.966995 6.896669 6.889408 6.601142 5.000748 2.463687 4.333144 0.000000 3.042071 3.701262 6.805979 4.098894 6.550050 5.834571 5.208921 4.740723 8.159882 2.860885 9.226732 8.692269 2.169512 10.555939 10.095044 10.984838 1.091819 12.480948 2.242228 3.393586 7.341445 6.855724 6.475717 5.560882 5.350757 5.233018 4.172699 5.404901 9.140743 8.142305 11.379285 10.603489 0.000000 11.366067 11.642692 6.309108 9.218481 7.250940 7.122960 8.501102 8.548959 4.927635 10.537440 4.533743 4.217732 11.441978 3.314287 2.878567 2.184562 12.545513 1.106728 13.433844 13.130928 6.901397 7.676343 6.833480 7.286745 9.271783 8.377205 9.217803 8.629736 5.428373 4.942441 3.567790 2.803085 12.807006 0.000000 11.409996 11.550172 6.305799 9.213665 7.007401 7.348385 8.417258 8.609266 4.923275 10.575508 4.080392 4.650391 11.508119 2.671467 3.476452 2.178769 12.725078 1.104053 13.586761 13.158186 6.588659 7.210014 7.117961 7.736631 9.050438 8.480500 9.409368 8.499448 4.738474 5.601288 2.417377 3.835093 13.074439 1.783484 0.000000 11.605719 11.240414 6.307300 9.210494 7.301244 7.053690 8.670855 8.352738 4.926169 10.568797 4.510564 4.240986 11.321418 3.287064 2.910492 2.185211 12.476681 1.107036 13.214824 12.740088 7.134714 7.503771 6.571433 7.442348 9.452095 8.757249 8.998159 8.227530 5.383849 4.991070 3.519163 2.868279 12.882677 1.779788 1.783176 0.000000 5.396589 3.694366 8.415169 5.829176 8.300862 7.281816 7.194383 6.004889 9.722171 4.766009 10.822182 10.152503 3.406766 12.118742 11.526870 12.476903 2.234322 13.945309 1.092375 2.182936 9.250545 8.358098 7.612826 7.223571 7.366464 7.463171 5.189022 6.332632 10.766060 9.536161 12.960613 11.957216 2.656645 14.368157 14.584621 14.170549 0.000000 6.218190 2.504505 7.931542 5.698437 7.850039 6.904702 7.131857 5.492525 9.136956 5.052139 10.105612 9.628642 3.630396 11.348126 10.923856 11.756160 3.418721 13.176556 2.240246 1.088890 8.902015 7.589432 7.014268 7.239847 7.328107 7.738765 4.793153 5.342557 10.004805 9.149990 12.119111 11.405832 4.409390 13.769895 13.755805 13.261779 2.670118 0.000000 0.7435186 0.1080754 0.1001623 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11096 LenP2D= 34450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1524.57097824922 -1524.63508868790 -0.064110438683 -1524.85594077631 -0.220852088405 -1524.85771028836 -0.001769512057 -1524.92066230877 -0.062952020409 -1524.93102112336 -0.010358814586 -1524.93163455813 -0.000613434767 -1524.93170729868 -0.000072740556 -1524.93171649570 -0.000009197018 -1524.93179026316 -0.000073767458 -1524.93178919527 0.000001067885 -1524.93179074205 -0.000001546779 -1524.93179086071 -0.000000118656 -1524.93179096310 -0.000000102397 -1524.93179096861 -0.000000005507 -1524.93179096914 -0.000000000529 -1524.93179096918 -0.000000000035 -1524.93179096919 -0.000000000017 -1524.93179097 18 1.519884704714e+03 -7.024056174475e+03 2.259772366170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42723263e-01 1.42005598e+00 1.13105425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006456517 -0.040629618 -0.010590160 0.007975954 0.006006572 0.047296482 -0.000294080 -0.018926111 -0.015087182 -0.014683322 0.016743651 0.009869779 -0.000448037 0.006664117 0.011824798 -0.003861115 0.016189000 0.005411548 0.000047251 -0.006384881 0.000148448 0.003277231 0.004375887 0.006383093 0.012204830 0.009264367 0.016155121 -0.005953656 0.002641784 0.001310525 0.004510096 -0.005608853 0.004364102 0.002780304 0.003213937 -0.001552306 -0.010484832 0.000020363 0.000636072 -0.001745285 -0.002926004 -0.000602694 -0.000252517 0.003109543 -0.002613661 -0.006433957 -0.002961714 -0.003279987 0.010780688 0.008633456 -0.023137239 -0.010273680 -0.001385673 -0.004933429 -0.013344603 -0.008242632 -0.023808378 0.012097541 0.008466638 -0.000099451 0.004681554 0.005331221 -0.003519365 0.000161645 -0.004720208 -0.004426642 0.006177328 -0.002036895 -0.004619367 -0.000329259 -0.002397715 0.003440313 -0.000857740 0.005217627 -0.004984652 0.004067934 0.002432118 0.004176249 -0.004412509 -0.007057995 0.003057560 -0.001916809 0.000343293 -0.004402312 0.001935080 -0.003526680 0.000913928 0.002466944 0.003933424 0.001711276 -0.002397019 -0.003967778 -0.001178181 -0.002934692 0.003971681 -0.001755437 -0.004337359 -0.003415453 -0.002110297 -0.000897788 0.002483879 -0.004292529 -0.000012001 -0.004345907 0.000387758 -0.004239077 0.002781546 0.001372617 0.004263091 0.003384054 -0.004704134 0.006225348 0.003325959 0.003237734 0.047296482 0.009048525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1524.95531633234 -1524.95555889057 -0.000242558226 -1524.95555586848 0.000003022089 -1524.95556027407 -0.000004405587 -1524.95562018862 -0.000059914551 -1524.95561900133 0.000001187288 -1524.95562066495 -0.000001663617 -1524.95562084155 -0.000000176608 -1524.95562091926 -0.000000077704 -1524.95562092070 -0.000000001440 -1524.95562092087 -0.000000000171 -1524.95562092097 -0.000000000098 -1524.95562092098 -0.000000000008 -1524.95562092 13 1.519076354668e+03 -6.943270400229e+03 2.219775070251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129042 -88.032026 -14.056999 -14.021163 -9.989038 -9.956670 -9.951872 -9.950436 -9.947244 -9.945540 -9.943105 -9.942943 -9.922951 -9.921215 -9.899668 -9.896465 -9.896326 -9.896006 -9.894933 -9.885124 -7.730578 -7.633709 -5.752469 -5.747682 -5.742270 -5.657270 -5.650920 -5.643927 -0.906164 -0.866989 -0.815081 -0.767009 -0.731507 -0.725095 -0.693321 -0.682702 -0.668964 -0.661451 -0.641644 -0.619592 -0.602729 -0.564631 -0.541612 -0.533909 -0.526903 -0.508594 -0.494266 -0.477537 -0.473775 -0.467847 -0.447084 -0.413206 -0.408667 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57.405911 57.404637 57.407568 57.411792 57.405201 57.412629 57.407867 57.383500 57.397675 57.389068 57.385322 57.383218 57.387866 57.397326 57.381959 80.071024 80.070313 495.196097 495.299284 1.519076354668D+03 PT4948.500S 2018-02-24T00:31:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.011795 0.301917 -0.148882 0.014787 -0.536676 -0.385089 -0.360761 -0.429503 0.440015 -0.354021 -0.352014 -0.353218 -0.101713 -0.465850 -0.378516 0.474194 -0.254209 -0.823095 -0.135573 -0.539324 0.245810 0.239592 0.221030 0.228446 0.254049 0.267059 0.270151 0.231777 0.230301 0.233830 0.235118 0.233373 0.276656 0.227970 0.225299 0.229499 0.250209 0.275569 0.00000 -9.95667 -9.95187 -9.95044 -9.94724 -9.94554 -9.94311 -9.94294 -9.92295 -9.92122 -9.89967 -9.89647 -9.89633 -9.89601 -9.89493 -9.88512 -7.73058 -7.63371 -5.75247 -5.74768 -5.74227 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.63630 0.81282 0.90773 0.86906 0.13670 0.22566 0.16718 0.51228 0.25138 0.51286 0.27071 0.51197 0.25567 0.51237 0.26709 0.50605 0.23098 0.50827 0.23924 0.51077 0.22472 0.51212 0.25086 0.51864 0.25096 0.51870 0.25228 0.51723 0.25892 0.51673 0.26034 0.50727 0.21085 0.50876 0.26553 0.51164 0.26714 0.50863 0.26520 0.51035 0.24091 0.50658 0.22570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.032339 0.237941 -0.174695 -0.040623 -0.418991 -0.399295 -0.387388 -0.406650 0.434380 -0.270304 -0.364508 -0.369100 -0.075357 -0.435435 -0.369178 0.451777 -0.234110 -0.812567 -0.130567 -0.503279 0.236344 0.216430 0.232360 0.220540 0.262974 0.252482 0.264511 0.237024 0.230391 0.229023 0.223844 0.222931 0.281875 0.225703 0.221225 0.226170 0.248742 0.267720 0.00000 -3.37271900e-01 1.34706236e+00 4.52930562e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8573 3.4239 0.0012 3.5296 -132.5484 -135.8662 -130.1633 17.7465 -3.1327 -5.3696 0.3109 -3.0069 2.6960 17.7465 -3.1327 -5.3696 -121.8750 25.2816 -7.5402 -49.7594 100.2644 -24.9867 -46.5363 -1.5865 9.6733 19.8998 -11507.3510 -1540.3509 -584.3740 386.8187 -119.2450 75.4736 9.0779 91.9083 -8.6874 -2305.3478 -2105.5372 -342.3905 -49.2596 87.6409 -12.8036 0 -1524.9556209 5.546E-9 5.991E-5 0.2311697,-2.2355626,2.0043929,13.1940838,-2.3291139,-3.9921523 C01 [X(C16H18N2S2)] -0.3372719 1.3470624 0.0004529 @ 0.000032826 -0.000176363 0.000006200 0.000125345 0.000042157 -0.000042043 0.000160070 0.000030731 0.000056975 0.000051753 0.000012861 0.000017010 0.000012447 0.000011266 0.000069371 0.000022071 0.000094475 -0.000083992 0.000061225 0.000031167 0.000003689 -0.000068520 -0.000051475 0.000097891 -0.000268214 0.000060079 -0.000046761 -0.000069472 0.000092970 -0.000129865 -0.000024283 -0.000030478 -0.000000920 0.000138877 -0.000058411 0.000071095 -0.000101795 0.000097558 0.000095437 0.000051262 -0.000038978 0.000036460 -0.000088114 -0.000022381 0.000020715 -0.000031166 0.000056245 -0.000067718 0.000033547 -0.000084341 0.000026788 0.000051997 -0.000013782 0.000014745 0.000058576 0.000036697 -0.000057078 -0.000180229 -0.000007895 0.000117360 -0.000046499 -0.000044133 -0.000010056 -0.000007368 -0.000011141 -0.000058835 0.000019476 -0.000001549 -0.000020911 -0.000044845 -0.000013984 0.000014973 -0.000006039 -0.000011321 -0.000008434 -0.000016644 0.000006730 0.000014286 0.000013215 0.000013526 -0.000023781 0.000009469 -0.000035306 -0.000024212 0.000051229 -0.000008404 0.000002163 0.000021403 0.000002276 -0.000006833 -0.000011374 -0.000006469 -0.000003077 0.000013336 0.000021677 -0.000018263 0.000029751 0.000023186 -0.000018711 -0.000008935 -0.000007224 -0.000018405 -0.000001937 -0.000009809 0.000015402 -0.000007560 0.000012737 -0.000011488 0.000003275 -0.000043538 -0.000020077 0.000021846 0.000030644 -0.000009098 284.3145999999998 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000256549 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.3145999999998 0 1 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26834.inp" -scrdir="/scratch/" chk=000256549-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256549 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000060 0.171812 0.028020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.971014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.4633378234 252 576 252 80 80 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.355533 0.000000 5.333935 5.582943 0.000000 2.722476 3.305346 2.933804 0.000000 4.548908 5.367724 1.472655 2.497358 0.000000 5.001134 4.738585 1.470702 2.495158 2.503038 0.000000 3.029728 4.694070 2.483557 1.484966 1.537928 2.777869 0.000000 4.112770 3.221421 2.477195 1.489666 2.750668 1.542088 2.512625 0.000000 6.684339 6.848145 1.405892 4.339646 2.515585 2.511590 3.767434 3.753343 0.000000 1.729244 2.908188 4.292113 1.379166 3.773778 3.701098 2.472960 2.538087 5.696148 0.000000 7.426127 7.742901 2.470596 5.226976 2.938059 3.811751 4.400499 4.838327 1.427249 6.584015 0.000000 7.582897 7.523460 2.469924 5.224685 3.819642 2.935095 4.864283 4.394881 1.429663 6.519304 2.441755 0.000000 2.761994 1.831976 5.233282 2.463106 4.928113 4.358091 3.825078 2.972992 6.609314 1.475246 7.588286 7.289396 0.000000 8.801222 9.042737 3.757515 6.604011 4.344320 4.968466 5.785085 6.115788 2.466956 7.965207 1.410677 2.808098 8.941152 0.000000 8.932276 8.852182 3.755485 6.600074 4.976006 4.336723 6.141344 5.771105 2.467437 7.910391 2.809285 1.407980 8.688254 2.417360 0.000000 9.513167 9.574318 4.297797 7.231506 5.227714 5.219906 6.568312 6.546775 2.891907 8.586019 2.473132 2.472345 9.466777 1.416512 1.419030 0.000000 3.273892 2.649007 6.448599 3.720843 6.217358 5.447132 5.012710 4.181396 7.807941 2.570070 8.859923 8.368092 1.393834 10.194397 9.771414 10.641116 0.000000 11.013506 11.039616 5.817439 8.751121 6.714339 6.703768 8.066815 8.041701 4.411553 10.105037 3.869888 3.865543 10.974897 2.564921 2.562146 1.519654 12.140143 0.000000 4.629666 2.640418 7.407276 4.809983 7.260162 6.324456 6.199599 4.986051 8.725047 3.801870 9.788970 9.219877 2.381393 11.096590 10.599032 11.500194 1.436948 12.977638 0.000000 5.164431 1.788990 7.153760 4.757917 7.026944 6.126177 6.194195 4.694991 8.418466 4.017452 9.412860 8.948457 2.569727 10.694391 10.286929 11.125917 2.362349 12.580108 1.387165 0.000000 5.047130 6.409156 2.114487 3.425379 1.105754 3.372542 2.142322 3.822470 2.668548 4.589594 2.668196 4.012457 5.861699 3.982134 4.975578 5.002569 7.109920 6.415853 8.225984 8.056940 0.000000 4.913966 5.110066 2.153214 2.810266 1.113258 3.074060 2.184143 2.962024 3.025892 4.021126 3.183157 4.374316 5.011476 4.556780 5.444806 5.559269 6.378674 7.003725 7.281204 6.861842 1.784893 0.000000 5.992485 5.052555 2.115152 3.429121 3.364502 1.106751 3.844877 2.149384 2.655854 4.567571 3.990292 2.656656 4.969755 4.949424 3.960446 4.976399 5.997834 6.383590 6.687283 6.359829 4.204795 3.748106 0.000000 4.852433 5.197770 2.155171 2.783459 3.093371 1.112582 3.006699 2.182909 3.045603 3.760715 4.395530 3.203379 4.469609 5.471246 4.578331 5.586274 5.363832 7.029950 6.352185 6.386032 3.786141 3.890930 1.787954 0.000000 2.732730 4.913349 3.439962 2.110233 2.185841 3.849972 1.104734 3.371693 4.636961 2.648623 5.029441 5.838454 4.035735 6.408849 7.055017 7.337670 5.189518 8.807056 6.383611 6.393847 2.496353 2.490309 4.889941 4.101280 0.000000 3.046104 5.407723 2.786408 2.129147 2.189569 2.992301 1.108039 3.079764 3.932847 2.855175 4.653278 4.855067 4.253888 5.950340 6.109227 6.614204 5.248383 8.082633 6.547488 6.742913 2.455287 3.105169 4.094929 2.815773 1.770935 0.000000 4.297498 2.831002 3.422470 2.121595 3.827450 2.171415 3.393930 1.101725 4.608328 2.647751 5.799280 5.004122 2.585570 7.012569 6.373378 7.295989 3.564818 8.759145 4.231167 4.001789 4.876566 4.053669 2.473661 2.478495 4.206788 3.792935 0.000000 4.754738 3.051595 2.741846 2.145403 2.901674 2.174723 3.028023 1.107313 3.867943 3.148856 4.764195 4.609416 3.393954 6.017364 5.891471 6.534188 4.682614 7.997357 5.275087 4.696683 4.001574 2.695376 2.453202 3.092975 3.710497 3.834430 1.786585 0.000000 7.099581 7.575788 2.727049 5.062317 2.612119 4.169084 4.102001 4.909533 2.195380 6.371598 1.094491 3.445106 7.440199 2.161762 3.903007 3.448711 8.760433 4.726111 9.707455 9.306496 2.171591 2.632908 4.524453 4.826040 4.515224 4.498166 5.959032 4.740882 0.000000 7.372438 7.190206 2.722917 5.054983 4.174226 2.611712 4.936326 4.108079 2.196467 6.245839 3.444142 1.094852 6.888990 3.902090 2.160338 3.449297 7.848716 4.721994 8.663159 8.466778 4.541986 4.806424 2.176043 2.642840 5.995338 4.836134 4.501856 4.484021 4.369144 0.000000 9.450685 9.779924 4.631602 7.355264 4.970377 5.929572 6.436372 6.972259 3.450643 8.700816 2.163504 3.905329 9.719844 1.097336 3.417494 2.174942 11.009621 2.772108 11.918460 11.479780 4.464596 5.053296 5.960359 6.467637 6.920928 6.646800 7.921209 6.795887 2.464151 4.999390 0.000000 9.666797 9.468018 4.629573 7.350029 5.937947 4.964262 7.001908 6.427622 3.452038 8.611382 3.906924 2.161934 9.302198 3.417502 1.097758 2.177621 10.301204 2.766701 11.080741 10.797372 5.988210 6.441201 4.447051 5.073114 7.966995 6.896668 6.889408 6.601142 5.000747 2.463687 4.333144 0.000000 3.042071 3.701262 6.805979 4.098893 6.550049 5.834571 5.208920 4.740723 8.159882 2.860884 9.226732 8.692268 2.169512 10.555939 10.095044 10.984837 1.091819 12.480948 2.242228 3.393586 7.341445 6.855723 6.475717 5.560882 5.350757 5.233018 4.172699 5.404901 9.140743 8.142305 11.379285 10.603488 0.000000 11.366067 11.642693 6.309108 9.218482 7.250940 7.122961 8.501103 8.548959 4.927636 10.537440 4.533743 4.217733 11.441978 3.314287 2.878567 2.184562 12.545514 1.106729 13.433844 13.130929 6.901398 7.676344 6.833480 7.286745 9.271783 8.377205 9.217803 8.629737 5.428374 4.942442 3.567790 2.803085 12.807006 0.000000 11.409996 11.550171 6.305799 9.213665 7.007400 7.348384 8.417258 8.609266 4.923274 10.575508 4.080391 4.650391 11.508118 2.671466 3.476451 2.178769 12.725078 1.104052 13.586761 13.158186 6.588659 7.210013 7.117960 7.736630 9.050438 8.480500 9.409368 8.499448 4.738473 5.601288 2.417377 3.835092 13.074439 1.783484 0.000000 11.605719 11.240414 6.307300 9.210494 7.301243 7.053690 8.670856 8.352738 4.926168 10.568797 4.510564 4.240986 11.321418 3.287064 2.910491 2.185210 12.476680 1.107036 13.214824 12.740088 7.134713 7.503771 6.571433 7.442347 9.452095 8.757248 8.998160 8.227530 5.383849 4.991070 3.519163 2.868279 12.882677 1.779787 1.783175 0.000000 5.396588 3.694366 8.415168 5.829175 8.300862 7.281816 7.194383 6.004888 9.722170 4.766008 10.822182 10.152502 3.406766 12.118741 11.526870 12.476903 2.234321 13.945309 1.092374 2.182935 9.250545 8.358097 7.612826 7.223570 7.366463 7.463171 5.189022 6.332631 10.766059 9.536160 12.960613 11.957215 2.656645 14.368157 14.584621 14.170548 0.000000 6.218190 2.504505 7.931542 5.698436 7.850039 6.904702 7.131857 5.492525 9.136956 5.052140 10.105612 9.628641 3.630396 11.348126 10.923856 11.756160 3.418721 13.176556 2.240247 1.088890 8.902015 7.589431 7.014268 7.239847 7.328107 7.738766 4.793152 5.342557 10.004804 9.149990 12.119111 11.405832 4.409390 13.769896 13.755804 13.261779 2.670118 0.000000 C16H18N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.3145999999998 AuxInfo=1/0/N:18,19,17,14,15,11,12,5,6,7,8,20,16,9,13,10,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38S1SNNCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s4;s9;s9;s2s10;s11;s12;s14s15;s13;s16;s17;s2s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7435186 0.1080754 0.1001623 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= 13530 NPrTT= 66902 LenC2= 11096 LenP2D= 34450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1524.59425515390 -1524.72659384819 -0.132338694299 -1524.85710027915 -0.130506430958 -1523.92939404683 0.927706232320 -1524.84102374527 -0.911629698433 -1524.94792679304 -0.106903047769 -1524.95507264712 -0.007145854087 -1524.95544118142 -0.000368534301 -1524.95555423007 -0.000113048649 -1524.95556074971 -0.000006519638 -1524.95561398118 -0.000053231465 -1524.95561727241 -0.000003291237 -1524.95561359920 0.000003673213 -1524.95561818798 -0.000004588778 -1524.95561834302 -0.000000155043 -1524.95561834604 -0.000000003020 -1524.95561834619 -0.000000000153 -1524.95561834625 -0.000000000060 -1524.95561835 18 1.519076354654e+03 -6.943270337499e+03 2.219775026675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 6.36D+02 1.42D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.20D+02 4.03D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.30D+00 1.12D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.75D-04 1.93D-03. 80 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.16D-07 2.20D-05. 11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.86D-12 3.69D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.12D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.781 5.743 205.862 17.581 1.723 154.265 536.170 -4.643 465.019 58.562 -13.838 318.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4029.200S 2018-02-24T00:48:42.000+01:00 -88.12904 -88.03203 -14.05700 -14.02116 -9.98904 -9.95667 -9.95187 -9.95044 -9.94724 -9.94554 -9.94310 -9.94294 -9.92295 -9.92122 -9.89967 -9.89647 -9.89633 -9.89601 -9.89493 -9.88512 -7.73058 -7.63371 -5.75247 -5.74768 -5.74227 -5.65727 -5.65092 -5.64393 -0.90616 -0.86699 -0.81508 -0.76701 -0.73151 -0.72509 -0.69332 -0.68270 -0.66896 -0.66145 -0.64164 -0.61959 -0.60273 -0.56463 -0.54161 -0.53391 -0.52690 -0.50859 -0.49427 -0.47754 -0.47377 -0.46785 -0.44708 -0.41321 -0.40867 -0.40234 -0.39483 -0.39295 -0.38651 -0.37852 -0.37177 -0.36500 -0.36423 -0.36281 -0.35484 -0.35226 -0.34459 -0.33817 -0.32987 -0.32311 -0.31399 -0.30788 -0.30610 -0.29045 -0.28651 -0.24174 -0.23865 -0.22129 -0.21807 -0.19588 -0.17026 -0.16078 -0.09318 -0.04079 -0.03158 -0.01272 -0.00871 0.01293 0.04673 0.05400 0.06990 0.08053 0.08870 0.09544 0.10235 0.10385 0.10637 0.11092 0.11415 0.12052 0.12356 0.12486 0.13910 0.13970 0.14547 0.14979 0.15453 0.15926 0.16122 0.16598 0.17208 0.18531 0.18869 0.19341 0.20151 0.20839 0.21496 0.21889 0.23819 0.23942 0.24576 0.25252 0.25870 0.26197 0.26570 0.26891 0.27655 0.28382 0.28618 0.29924 0.30133 0.30773 0.31401 0.32289 0.32565 0.33244 0.34257 0.34619 0.35202 0.35375 0.35989 0.36641 0.37174 0.37734 0.39163 0.39335 0.39964 0.40406 0.40948 0.41205 0.41818 0.42092 0.42292 0.43227 0.44038 0.44526 0.44875 0.45430 0.46465 0.46803 0.49082 0.49781 0.50294 0.51460 0.52100 0.53037 0.54157 0.55878 0.56879 0.59646 0.60009 0.60497 0.61076 0.61392 0.63616 0.63962 0.64719 0.66206 0.66994 0.68378 0.70601 0.75123 0.76296 0.77435 0.78596 0.80426 0.81982 0.83508 0.86816 0.87298 0.88258 0.88456 0.89196 0.90016 0.92637 0.94060 0.95877 0.97471 0.99462 1.00206 1.00969 1.03436 1.04128 1.05075 1.06422 1.06720 1.07372 1.10363 1.11430 1.11870 1.12978 1.13989 1.15119 1.16869 1.20352 1.21430 1.26925 1.27655 1.28180 1.31076 1.34376 1.34946 1.36787 1.47181 1.53570 1.63664 5.09604 5.12249 5.15019 5.20462 5.22754 5.26009 7.40788 7.49811 22.30605 22.31985 22.44781 22.48529 22.55605 22.55854 22.56448 22.58274 22.60019 22.62165 22.63755 22.64574 22.66788 22.72025 22.72329 22.79400 31.49150 31.56359 191.65480 191.75671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.032303 0.237925 -0.174713 -0.040604 -0.418966 -0.399286 -0.387362 -0.406705 0.434414 -0.270331 -0.364519 -0.369117 -0.075358 -0.435436 -0.369203 0.451815 -0.234129 -0.812567 -0.130569 -0.503264 0.236331 0.216415 0.232366 0.220542 0.262971 0.252474 0.264509 0.237030 0.230402 0.229025 0.223845 0.222933 0.281887 0.225700 0.221223 0.226167 0.248739 0.267719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N N C C C C C C C C C C C C C C C C -0.032303 0.237925 -0.174713 -0.040604 0.033780 0.053622 0.128083 0.094833 0.434414 -0.270331 -0.134117 -0.140091 -0.075358 -0.211591 -0.146270 0.451815 0.047758 -0.139478 0.118170 -0.235546 0.00000 3.20920798e-01 -1.35104759e+00 2.28008784e-03 3.38781266e+02 5.74286686e+00 2.05862173e+02 1.75807752e+01 1.72329130e+00 1.54265098e+02 -23.5422 -5.9249 -0.0013 -0.0009 0.0027 4.3780 9.7680 13.9671 30.7528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.3688 13.1371 30.7435 50.1803 58.1164 80.6488 101.3900 114.7377 139.3542 153.7353 192.6010 212.3489 219.9640 273.8417 280.5759 308.0836 318.1155 342.9886 371.4592 413.3628 417.4030 452.3312 462.9939 492.7851 515.0989 535.7671 553.2141 584.3637 609.2684 637.6050 638.4449 677.7859 683.3953 700.7068 711.8475 776.1053 790.2937 803.6316 811.3045 827.9791 844.9436 859.2584 894.7184 918.8600 924.9835 937.3929 951.8536 969.5419 985.3265 1002.0830 1016.3039 1045.6895 1051.1568 1053.6483 1071.2460 1077.8420 1087.0105 1135.0832 1154.9754 1188.7729 1201.8610 1203.3205 1206.7523 1225.2335 1232.7297 1249.4696 1262.3091 1278.5795 1322.1459 1329.0928 1337.9951 1345.6739 1355.3683 1359.7873 1378.4395 1383.9909 1397.7149 1410.9470 1426.6270 1461.6140 1465.3805 1468.4597 1470.5533 1476.9358 1487.5865 1487.8139 1524.0340 1537.6981 1571.4453 1636.1661 2917.8763 2927.1397 2969.3255 2986.4624 2989.6876 3019.3664 3028.8649 3044.4355 3052.1876 3077.1893 3085.3381 3112.7981 3117.7370 3149.6984 3156.3458 3178.3261 3197.6842 3234.3928 1.0312 5.2549 5.3397 4.1329 5.7689 5.9143 3.2396 4.2270 4.3103 4.0892 5.4571 5.2346 4.0959 1.9539 6.0992 3.0520 3.5351 3.1428 4.0311 3.2579 4.5337 3.6535 5.6478 3.4012 2.5145 5.3844 3.7398 3.7593 3.4962 6.4225 5.5046 3.4264 5.9826 1.1748 2.8755 5.0389 4.3809 1.6834 1.3928 4.0112 1.3351 1.5463 4.6875 1.3962 1.3270 3.3514 1.3592 2.2366 1.4263 2.8042 2.3770 1.5138 1.8786 1.8409 2.0502 2.0573 1.1766 1.3662 3.4794 2.3761 1.2181 1.1450 1.4511 1.6184 2.3366 1.5973 2.0363 1.4891 1.3573 2.1692 1.3148 1.7359 1.5191 1.6035 2.5851 2.3062 1.2583 5.1433 3.2568 3.3885 1.1587 1.2372 1.0464 1.1074 1.1124 1.0932 2.7954 5.9776 5.8201 6.3332 1.0700 1.0694 1.0372 1.0635 1.0666 1.0926 1.0908 1.0978 1.0991 1.0981 1.0977 1.0885 1.0886 1.0934 1.0939 1.0897 1.0975 1.1007 0.0003 0.0005 0.0030 0.0061 0.0115 0.0227 0.0196 0.0328 0.0493 0.0569 0.1193 0.1391 0.1168 0.0863 0.2829 0.1707 0.2108 0.2178 0.3277 0.3280 0.4654 0.4404 0.7133 0.4866 0.3931 0.9106 0.6743 0.7563 0.7647 1.5384 1.3220 0.9274 1.6462 0.3399 0.8585 1.7882 1.6121 0.6406 0.5401 1.6202 0.5616 0.6727 2.2109 0.6946 0.6689 1.7351 0.7256 1.2387 0.8159 1.6591 1.4465 0.9753 1.2230 1.2041 1.3862 1.4082 0.8191 1.0371 2.7346 1.9784 1.0367 0.9768 1.2451 1.4314 2.0920 1.4693 1.9117 1.4343 1.3980 2.2577 1.3868 1.8521 1.6442 1.7469 2.8940 2.6027 1.4484 6.0328 3.9054 4.2651 1.4660 1.5719 1.3333 1.4232 1.4504 1.4258 3.8254 8.3275 8.4679 9.9892 5.3674 5.3984 5.3883 5.5887 5.6167 5.8684 5.8959 5.9947 6.0328 6.1265 6.1568 6.2141 6.2342 6.3909 6.4207 6.4854 6.6120 6.7841 0.2021 0.3029 0.7746 0.0049 4.1501 0.1449 1.8348 0.2693 4.7941 4.7172 3.1405 2.2611 1.3015 0.8405 0.8364 2.8517 4.4457 3.4194 1.4831 3.2014 3.5444 3.4117 0.8656 1.2890 17.3656 3.1882 1.2650 1.8159 5.1489 0.1720 0.9658 0.7313 1.5546 96.6909 0.8182 30.5130 1.8465 67.5591 1.5104 4.7906 18.6898 1.8139 14.9663 1.9600 0.6785 25.8765 0.6372 7.8141 4.9605 6.9049 59.0106 10.0927 1.4874 8.7844 0.7386 0.4691 2.1008 8.0120 13.6957 25.1916 118.3171 3.2976 4.9242 42.0964 14.0491 10.2515 25.9970 71.3473 1.2580 6.4086 1.1612 3.7755 13.6400 25.8643 37.3850 156.8826 17.2638 335.3219 4.0077 43.5579 4.0683 20.7563 12.1845 10.2830 58.6940 13.2951 255.7094 27.7920 11.5418 132.8639 88.3797 46.2413 67.9162 14.6388 11.9680 29.9383 22.2354 26.3471 13.0752 20.5751 10.5402 21.5545 35.2800 28.5231 11.2641 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