Gaussian 09 GINC-KIMIK2025 CBGUSER 000297756 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,13,14,8,9,6,7,10,11,5,16,4,3,12,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:13.3,17.2/rA:48N2NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s1s10s11;s8;s9;s13s14;s1s2;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18953.inp" -scrdir="/scratch/" chk=000297756.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 000297756 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 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 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 12 16 16 17 18 5 6 7 19 5 8 9 20 21 22 10 23 24 11 25 26 13 27 28 14 29 30 12 31 32 12 33 34 35 15 36 37 15 38 39 40 41 42 43 44 45 46 47 48 1.4761 1.2995 1.433 1.4903 1.4881 1.5414 1.5421 1.5406 1.1184 1.542 1.5425 1.5436 1.1181 1.1062 1.1068 1.5312 1.1061 1.1059 1.5318 1.111 1.1071 1.5345 1.106 1.1062 1.535 1.105 1.1061 1.5468 1.108 1.1066 1.5465 1.1073 1.1072 1.1286 1.5353 1.1057 1.1068 1.5352 1.1068 1.1057 1.1054 1.1068 1.1113 1.1033 1.101 1.1015 1.1007 1.0994 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 16 16 17 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 21 3 3 3 10 10 23 3 3 3 11 11 25 4 4 4 13 13 27 4 4 4 14 14 29 6 6 6 12 12 31 7 7 7 12 12 33 1 1 1 10 10 11 8 8 8 15 15 36 9 9 9 15 15 38 13 13 13 14 14 40 1 1 2 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 18 6 7 19 7 19 19 8 9 20 9 20 20 4 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 10 11 35 11 35 35 15 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 2 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.3491 113.1969 116.3937 112.359 110.3136 111.3006 108.6415 109.7464 108.3207 108.4413 111.2504 110.1856 108.7163 110.0161 108.3658 108.2267 112.9998 109.6241 109.5561 109.6099 109.4519 105.3127 111.1485 110.0548 110.247 109.5092 109.9141 105.8288 111.6849 109.8447 109.8358 109.7936 109.7195 105.7927 111.1176 109.9185 109.846 109.7867 109.9945 106.0523 111.0552 110.091 109.8908 109.7735 109.7338 106.1788 113.262 109.791 109.7585 109.2366 108.5565 105.97 113.958 109.3527 109.7533 108.3739 109.3493 105.7191 110.8508 115.6011 103.2572 111.4462 107.6785 107.3319 111.2449 109.8682 109.8294 109.9325 109.7613 106.0731 111.3565 109.779 109.8407 109.7229 109.9177 106.0867 111.1536 110.0094 109.6935 109.9942 109.7055 106.1606 120.5004 126.6581 112.521 108.7778 113.9105 110.1253 108.1626 107.0186 108.6056 113.8554 109.4083 108.7987 109.4594 107.0925 108.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 16 16 16 12 12 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 10 11 35 2 42 1 42 1 42 43 44 45 43 44 45 46 47 48 46 47 48 4 21 22 4 21 22 4 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 3 21 22 3 21 22 3 21 22 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 15 36 37 15 36 37 15 36 37 15 38 39 15 38 39 15 38 39 1 11 35 1 11 35 1 11 35 1 10 35 1 10 35 1 10 35 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 41 -86.105 41.9442 158.8336 -171.2885 1.7052 -142.9033 43.1775 -10.4727 175.6082 -168.2353 71.0419 -51.2456 57.4 -63.3229 174.3896 -66.4455 170.7345 52.8956 66.3675 -56.4525 -174.2914 -167.6966 69.7267 -45.3729 70.2296 -52.3471 -167.4466 -49.1014 -171.6782 73.2223 178.7854 57.2917 -59.0772 -58.2285 -179.7223 63.9089 59.9944 -61.4994 -177.8683 179.2798 57.2107 -58.7514 56.8781 -65.191 178.8469 -61.27 176.661 60.6988 70.4892 -166.9261 -51.8928 -167.217 -44.6323 70.401 -48.7659 73.8188 -171.1479 179.2299 57.499 -58.8262 56.8382 -64.8928 178.7821 -61.306 176.963 60.6379 -179.7105 58.4997 -58.1063 -56.6916 -178.4814 64.9126 61.5384 -60.2514 -176.8574 55.2643 177.6643 -66.2347 177.0764 -60.5236 55.5774 -67.066 55.334 171.435 -52.6731 68.7706 -175.684 69.4253 -169.1309 -53.5856 -174.7089 -53.2651 62.2803 -56.3953 -178.3609 65.3276 65.4124 -56.5532 -172.8646 -178.2527 59.7816 -56.5298 56.1945 -65.5199 178.1972 178.1693 56.4549 -59.8279 -65.5015 172.7841 56.5013 81.2129 -49.0578 -166.5183 -41.4949 -171.7656 70.774 -156.6155 73.1138 -44.3467 -79.9569 47.7965 165.4664 158.0582 -74.1884 43.4814 43.2739 171.0273 -71.3029 55.1502 177.2294 -66.3502 177.0785 -60.8423 55.5781 -66.6124 55.4668 171.8872 -55.104 -177.192 66.3894 66.643 -55.445 -171.8636 -177.0622 60.8498 -55.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12422 LenP2D= 39042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.23D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00190 0.00219 0.00296 0.00368 0.00467 0.00480 0.00506 0.00556 0.00577 0.00706 0.00913 0.01269 0.01754 0.01785 0.01865 0.02070 0.03059 0.03116 0.03482 0.03593 0.03620 0.03806 0.03847 0.03881 0.04089 0.04434 0.04455 0.04553 0.04583 0.04701 0.04740 0.04765 0.04806 0.04837 0.04873 0.05383 0.05462 0.05570 0.05632 0.05742 0.06003 0.06064 0.06430 0.06543 0.07024 0.07126 0.07176 0.07486 0.07684 0.08035 0.08060 0.08141 0.08147 0.08192 0.08238 0.08268 0.08275 0.08377 0.08392 0.08431 0.08662 0.09025 0.09319 0.12020 0.12118 0.12228 0.12803 0.13437 0.14187 0.15423 0.15517 0.15871 0.15918 0.16004 0.16016 0.16160 0.16270 0.16359 0.16785 0.17647 0.18464 0.20865 0.21065 0.22966 0.23968 0.24859 0.25491 0.26413 0.27033 0.27143 0.27251 0.27719 0.27756 0.27932 0.28063 0.28623 0.28742 0.28806 0.29027 0.29256 0.30109 0.30595 0.31394 0.31812 0.32276 0.32653 0.32742 0.32758 0.32863 0.32904 0.32929 0.32943 0.32947 0.32947 0.32955 0.32978 0.32996 0.33013 0.33018 0.33027 0.33047 0.33069 0.33079 0.33096 0.33115 0.33148 0.33204 0.33394 0.33429 0.33526 0.33553 0.33724 0.34532 0.35474 0.39796 0.41505 0.70490 RFO step: Lambda=-3.67050942D-08. 1 2 3 0.00145981 0.00000116 0.00000000 0.00000090 0.00000003 0.00000003 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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2.93041 2.93323 2.93120 2.10298 2.92997 2.93126 2.93193 2.10246 2.10127 2.10148 2.91789 2.09505 2.09635 2.92616 2.09660 2.09279 2.92634 2.10029 2.09295 2.92289 2.09536 2.10026 2.93271 2.08918 2.09693 2.93952 2.09631 2.09595 2.10151 2.92358 2.09353 2.09837 2.92382 2.09814 2.09348 2.09333 2.09809 2.09485 2.09571 2.09832 2.08628 2.09631 2.09440 2.08171 2.12858 2.11801 2.10707 2.05619 1.92499 1.96336 1.89818 1.91546 1.87773 1.88157 1.97169 1.92226 1.89635 1.91909 1.87949 1.87164 2.04252 1.88615 1.89281 1.89095 1.89051 1.85201 1.96303 1.91423 1.90363 1.92041 1.89365 1.86617 1.95595 1.89211 1.92517 1.92092 1.90485 1.86254 1.95472 1.89672 1.92460 1.90723 1.91650 1.86154 1.96142 1.91322 1.89812 1.92241 1.90518 1.86056 1.94728 1.92439 1.91794 1.89225 1.89962 1.88085 1.96807 1.90299 1.92625 1.87514 1.93782 1.84863 1.88369 2.04134 1.86261 1.90506 1.87653 1.88821 1.94732 1.92132 1.90354 1.92412 1.90256 1.86281 1.93982 1.90581 1.92398 1.90378 1.92497 1.86369 1.93772 1.92420 1.90561 1.92593 1.90460 1.86412 2.14418 2.18554 1.95345 1.93947 1.94966 1.91853 1.88142 1.88646 1.88623 1.94086 1.93526 1.87807 1.89032 1.90518 1.91401 -2.58235 -0.42749 1.68831 -3.08130 0.05524 -3.07739 0.06866 -0.00371 -3.14085 -2.18499 1.99630 -0.09747 1.02261 -1.07929 3.11012 -2.01909 2.15972 0.06656 1.05693 -1.04744 -3.14060 -3.13576 1.00850 -0.99198 1.00261 -1.13631 -3.13679 -1.08044 3.06382 1.06334 -3.13075 1.00929 -1.02907 -0.95817 -3.10131 1.14351 1.08456 -1.05858 -3.09694 3.08170 0.95815 -1.07536 0.93154 -1.19200 3.05768 -1.10878 3.05085 1.01735 1.04534 -3.10141 -1.09963 -3.08440 -0.94796 1.05382 -1.03909 1.09735 3.09912 3.10875 1.00002 -1.03463 0.95355 -1.15518 3.09335 -1.08030 3.09416 1.05950 3.13941 0.99554 -1.03239 -0.95995 -3.10382 1.15143 1.07881 -1.06506 -3.09299 1.00057 3.10431 -1.10811 3.14023 -1.03922 1.03155 -1.10686 0.99688 3.06765 -0.96299 1.11819 -3.14133 1.14396 -3.05804 -1.03438 -3.10071 -1.01952 1.00414 -0.96777 -3.10988 1.13499 1.13486 -1.00726 -3.04557 -3.11216 1.02891 -1.00941 0.97194 -1.12908 3.11186 3.11063 1.00960 -1.03264 -1.13538 3.04677 1.00453 1.26506 -0.97038 -3.01477 -0.85739 -3.09284 1.14596 -2.89878 1.14896 -0.89543 -1.18411 0.95978 2.99676 3.00181 -1.13749 0.89949 0.98790 3.13178 -1.11442 0.95888 3.09872 -1.14170 3.09939 -1.04396 0.99881 -1.14445 0.99539 3.03815 -0.95719 -3.09603 1.14399 1.14504 -0.99380 -3.03696 -3.09653 1.04782 -0.99535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.007824 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136568e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 12 16 16 17 18 5 6 7 19 5 8 9 20 21 22 10 23 24 11 25 26 13 27 28 14 29 30 12 31 32 12 33 34 35 15 36 37 15 38 39 40 41 42 43 44 45 46 47 48 1.4863 1.3046 1.3934 1.4624 1.466 1.5507 1.5522 1.5511 1.1128 1.5504 1.5512 1.5515 1.1126 1.112 1.1121 1.5441 1.1087 1.1093 1.5484 1.1095 1.1075 1.5486 1.1114 1.1075 1.5467 1.1088 1.1114 1.5519 1.1055 1.1097 1.5555 1.1093 1.1091 1.1121 1.5471 1.1079 1.1104 1.5472 1.1103 1.1078 1.1077 1.1103 1.1085 1.109 1.1104 1.104 1.1093 1.1083 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 16 16 17 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 21 3 3 3 10 10 23 3 3 3 11 11 25 4 4 4 13 13 27 4 4 4 14 14 29 6 6 6 12 12 31 7 7 7 12 12 33 1 1 1 10 10 11 8 8 8 15 15 36 9 9 9 15 15 38 13 13 13 14 14 40 1 1 2 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 18 6 7 19 7 19 19 8 9 20 9 20 20 4 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 10 11 35 11 35 35 15 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 2 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.9526 121.3489 120.7263 117.8128 110.2867 112.4828 108.7611 109.7535 107.5911 107.8088 112.97 110.1392 108.6544 109.9542 107.6875 107.2341 117.0308 108.0574 108.4512 108.344 108.3228 106.1146 112.4787 109.6735 109.0693 110.0341 108.4933 106.9246 112.07 108.4118 110.3025 110.0556 109.1408 106.7172 112.0006 108.6705 110.2724 109.2741 109.8084 106.6582 112.3794 109.6203 108.7568 110.143 109.1607 106.6018 111.5686 110.2558 109.8922 108.4228 108.8413 107.763 112.7556 109.041 110.3653 107.4369 111.03 105.9182 107.9222 116.9525 106.7251 109.1515 107.5256 108.1881 111.5711 110.0827 109.0654 110.245 109.012 106.7304 111.1471 109.1908 110.2371 109.0784 110.2929 106.7819 111.0231 110.2496 109.1807 110.3474 109.1264 106.8071 122.8571 125.2213 111.921 111.116 111.7162 109.921 107.7991 108.0866 108.0723 111.2144 110.8725 107.6009 108.3093 109.1473 109.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 16 16 16 12 12 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 10 11 35 2 42 1 42 1 42 43 44 45 43 44 45 46 47 48 46 47 48 4 21 22 4 21 22 4 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 3 21 22 3 21 22 3 21 22 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 15 36 37 15 36 37 15 36 37 15 38 39 15 38 39 15 38 39 1 11 35 1 11 35 1 11 35 1 10 35 1 10 35 1 10 35 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 -148.0251 -24.5713 96.6561 -176.5078 3.1906 -176.2854 3.9802 -0.2154 -179.9499 -125.297 114.2702 -5.6971 58.5224 -61.9104 178.1223 -115.5327 123.8925 3.9566 60.6728 -59.902 -179.8379 -179.6813 57.7737 -56.8425 57.4342 -65.1108 -179.727 -61.9162 175.5388 60.9226 -179.3453 57.8572 -58.9316 -54.8785 -177.676 65.5353 62.1709 -60.6266 -177.4153 176.5451 54.8784 -61.6348 53.3618 -68.3049 175.1819 -63.5511 174.7822 58.269 59.9679 -177.6352 -62.9369 -176.6489 -54.252 60.4462 -59.4634 62.9336 177.6318 178.1208 57.3026 -59.2729 54.6354 -66.1828 177.2417 -61.8917 177.2901 60.7146 179.8766 57.0464 -59.1469 -54.9989 -177.8291 65.9776 61.8121 -61.0181 -177.2114 57.3168 177.8541 -63.5025 179.9114 -59.5513 59.0921 -63.4285 57.1088 175.7522 -55.1809 64.0625 -179.9867 65.5385 -175.2181 -59.2672 -177.6636 -58.4202 57.5306 -55.4489 -178.1819 65.0328 65.019 -57.714 -174.4993 -178.3185 58.9486 -57.8368 55.6884 -64.6905 178.2993 178.224 57.845 -59.1651 -65.0559 174.5652 57.555 72.4596 -55.6084 -172.7492 -49.1454 -177.2134 65.6457 -166.1094 65.8226 -51.3182 -67.8134 55.009 171.7296 172.0166 -65.161 51.5597 56.6286 179.451 -63.8283 54.9368 177.5408 -65.4172 177.5769 -59.8191 57.2229 -65.5761 57.0278 174.0698 -54.8432 -177.3906 65.543 65.6022 -56.9452 -174.0116 -177.4219 60.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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5.649213 8.863848 8.175732 6.551299 5.772717 5.581550 9.737566 9.111465 10.193990 3.199974 1.110394 2.832892 7.592973 6.963145 6.145103 7.781838 7.340382 5.569661 4.652016 6.183940 9.540962 8.722089 7.470144 8.883781 6.696845 7.553905 6.868791 5.393296 6.173943 10.680903 9.307735 8.622216 9.690048 10.907703 10.842092 3.321562 1.793231 0.000000 3.874351 2.111318 6.197022 7.311042 6.797303 6.230405 4.949115 8.378044 8.160641 6.121109 4.780566 4.851835 9.184151 8.983724 9.866310 2.570351 1.104016 3.436858 7.037657 6.557590 6.246791 7.759700 7.282667 5.636954 4.141053 5.342985 9.160802 8.052870 7.650422 8.957604 6.447021 6.974434 5.798802 4.129077 5.286649 10.032734 8.635920 8.413540 9.717094 10.528860 10.597018 2.170621 1.791346 1.792320 0.000000 3.575038 2.134611 6.300201 7.847988 6.731801 5.503649 5.875106 9.096239 8.449778 5.541313 5.877956 5.035133 10.279182 9.708057 10.735340 3.197628 2.816591 1.109330 7.289785 7.575101 5.935607 7.279536 6.194064 4.534360 5.025937 6.766109 9.499313 8.952166 7.775889 8.862136 5.265566 6.634315 6.918531 5.918096 5.594617 11.169863 10.119764 9.514147 10.257970 11.629162 11.146300 4.068014 3.197029 2.690815 3.814341 0.000000 3.655989 2.129572 7.117984 8.965337 7.855206 6.281357 6.507662 10.064176 9.771897 5.871446 6.079202 5.097616 11.259293 10.995997 11.900885 3.241845 2.805293 1.108296 7.977457 8.617682 7.216842 8.449418 7.048604 5.505886 5.813668 7.394182 10.512650 9.741544 9.202946 10.226259 5.506072 6.865911 7.041791 5.939969 5.308532 12.072199 11.025445 10.745046 11.648656 12.780066 12.356661 4.095265 2.640811 3.230606 3.788532 1.797609 0.000000 2.338946 2.083058 5.615268 7.658289 6.402864 4.600100 5.275093 8.686557 8.516890 4.220531 4.914340 3.742453 9.993737 9.844637 10.656142 2.516528 3.413083 1.101583 6.445252 7.474942 5.851122 6.883826 5.295321 3.853388 4.707677 6.283765 9.020034 8.366792 8.046777 8.854374 3.787885 5.252326 5.829279 5.076815 4.109396 10.762002 9.893215 9.736205 10.522889 11.604357 11.008192 3.607232 3.776935 3.804236 4.193229 1.801593 1.806651 0.000000 0.7222581 0.1571961 0.1443335 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= 232 232 232 232 232 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12378 LenP2D= 38772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.21D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -735.712162767744 -735.801504340926 -0.089341573182 -736.080413904705 -0.278909563779 -735.962777827637 0.117636077068 -736.146548212851 -0.183770385214 -736.152715344973 -0.006167132122 -736.153042581602 -0.000327236629 -736.153055619783 -0.000013038180 -736.153057721890 -0.000002102107 -736.152608738867 0.000448983023 -736.152609690069 -0.000000951202 -736.152609318368 0.000000371701 -736.152609773648 -0.000000455280 -736.152609786538 -0.000000012890 -736.152609786831 -0.000000000293 -736.152609786885 -0.000000000054 -736.152609786916 -0.000000000031 -736.152609787 17 7.324390624202e+02 -4.467514017421e+03 1.619504727035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18791915e-01 -4.90828797e-01 3.54638622e-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 39 40 41 42 43 44 45 46 47 48 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.000820326 -0.001825303 0.001169867 0.008031717 0.007283855 0.022036230 0.000933267 -0.004791215 0.006507041 -0.001665587 -0.003806906 0.006177086 0.000706241 0.002661010 -0.003219018 0.001849929 0.003484103 -0.000005834 0.005177072 -0.001667953 -0.003040610 -0.003429168 0.002889332 -0.004545224 -0.001545202 -0.001416461 -0.004511362 -0.004592516 0.006707301 0.005570089 -0.002407356 0.000707952 -0.006844997 -0.010083540 0.014390082 -0.007301407 0.005212408 0.006487136 -0.000844693 0.004490850 -0.007442139 0.001557055 0.005459144 -0.000867733 -0.003032181 -0.016592340 -0.009385979 -0.008043586 -0.003475217 -0.006699916 -0.013261887 0.002641332 0.002956781 -0.016403205 -0.003959435 -0.002687445 0.001215368 0.002977313 -0.000384844 0.003874874 -0.002980043 -0.002278411 -0.001273044 0.002382873 0.001598017 0.001761357 0.001043873 0.000556559 0.000889738 -0.000716364 -0.002984719 -0.000381875 0.006417963 0.001749498 -0.000227684 -0.000816360 0.000723790 -0.001087648 0.000613361 -0.001717502 0.003030814 0.000619414 0.001141681 -0.000805776 -0.002412854 -0.001345042 -0.000294332 0.000855917 0.001861956 0.002555956 -0.001447275 0.000149657 -0.001922396 0.002305360 0.000577317 -0.001282992 0.001592595 0.001530381 0.001002881 -0.002077775 0.000302088 -0.000029353 0.007211773 -0.007823312 0.004809403 0.001390166 0.001372811 -0.000130789 -0.001257261 -0.001233159 -0.001520379 -0.001223995 0.000981167 -0.001740302 0.001304917 -0.001583198 0.000204644 0.001448141 -0.000230864 -0.001099869 -0.000627812 0.000381061 0.002286592 -0.007884939 0.000419872 0.003207277 -0.000786608 -0.000659994 0.000245711 0.000047257 0.003932693 0.005624779 0.002787239 0.000261240 -0.000435085 0.002154650 0.001555658 0.005905865 -0.000802243 -0.004286940 0.000725442 0.001949443 -0.001543963 0.002927457 0.022036230 0.004620199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.167169817831 -736.167217347145 -0.000047529314 -736.167471720182 -0.000254373037 -736.167471921168 -0.000000200987 -736.167472052236 -0.000000131068 -736.167472296429 -0.000000244193 -736.167472351708 -0.000000055279 -736.167472352410 -0.000000000702 -736.167472352540 -0.000000000130 -736.167472352536 0.000000000004 -736.167472353 10 7.321236990835e+02 -4.440861637792e+03 1.606563969082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 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 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 -14.015026 -13.951067 -9.945346 -9.928365 -9.910116 -9.909621 -9.884241 -9.882236 -9.880990 -9.880361 -9.880077 -9.879995 -9.877238 -9.877214 -9.876804 -9.874041 -9.869739 -9.869035 -0.867736 -0.797343 -0.745961 -0.728275 -0.684810 -0.655675 -0.653841 -0.652813 -0.649011 -0.614003 -0.581057 -0.537425 -0.534291 -0.526986 -0.502622 -0.488174 -0.479212 -0.474793 -0.444439 -0.417084 -0.410802 -0.409643 -0.406246 -0.389832 -0.383194 -0.376792 -0.374479 -0.368247 -0.358265 -0.351032 -0.349314 -0.343728 -0.335705 -0.329201 -0.319449 -0.317190 -0.314023 -0.310230 -0.299659 -0.293713 -0.286120 -0.280904 -0.279977 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15963 0.83053 0.86570 0.74560 0.94772 0.92472 1.07588 0.25524 -0.00638 0.30985 1.15912 0.83125 0.81520 0.67059 1.09293 0.99161 1.00593 0.27145 0.12373 0.14466 1.17433 0.81409 0.72140 0.55799 0.86866 0.88098 0.86082 0.00919 0.07608 -0.01034 1.17433 0.81409 0.72135 0.55951 0.86650 0.86662 0.87859 -0.00075 0.03124 0.04198 1.17432 0.81408 0.71980 0.69083 0.88243 0.89114 0.87749 0.15906 0.15977 0.16054 1.17429 0.81418 0.72049 0.64875 0.87824 0.89971 0.88012 0.11300 0.17414 0.15972 1.17429 0.81419 0.71999 0.65007 0.88204 0.88568 0.89069 0.13055 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0.000008898 -0.000010567 -0.000011457 0.000005891 -0.000015230 0.000003523 0.000002936 -0.000016040 0.000007945 0.000001735 -0.000005528 0.000020370 0.000000433 -0.000001195 0.000018336 0.000000711 -0.000009583 0.000010987 -0.000000156 -0.000006538 0.000011567 -0.000004424 -0.000009350 -0.000004362 -0.000003439 -0.000000268 -0.000005919 -0.000007981 0.000018199 0.000016657 0.000005191 -0.000006011 0.000007904 -0.000002140 0.000010163 -0.000016144 -0.000009066 0.000025668 -0.000002117 -0.000015463 0.000018978 -0.000006322 220.18459999999993 AuxInfo=1/0/N:17,18,15,13,14,8,9,6,7,10,11,5,16,4,3,12,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:13.3,17.2/rA:48N2NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s1s10s11;s8;s9;s13s14;s1s2;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297756 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,13,14,8,9,6,7,10,11,5,16,4,3,12,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:13.3,17.2/rA:48N2NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s1s10s11;s8;s9;s13s14;s1s2;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20050.inp" -scrdir="/scratch/" chk=000297756-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 000297756 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 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 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000618 0.000113 0.102221 0.024994 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.740913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.0064276822 240 552 240 70 70 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 48 48 48 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 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,13,14,8,9,6,7,10,11,5,16,4,3,12,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:13.3,17.2/rA:48N2NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s1s10s11;s8;s9;s13s14;s1s2;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369802 0.000000 3.774245 5.479602 0.000000 6.036818 7.144116 2.644634 0.000000 4.907042 6.215744 1.550742 1.550448 0.000000 3.078662 5.009436 1.552202 3.981509 2.546228 0.000000 3.219263 4.617904 1.551091 3.153514 2.578822 2.538234 0.000000 6.831339 8.226425 3.186822 1.551163 2.585941 4.595747 3.785655 0.000000 7.186114 8.033976 3.978442 1.551501 2.543127 5.079806 4.547854 2.540843 0.000000 2.457016 4.771988 2.574156 5.214627 3.935152 1.544089 2.980270 5.611311 6.470381 0.000000 2.593156 4.323917 2.570681 4.619211 3.955715 2.958650 1.548433 4.983467 6.065941 2.532192 0.000000 1.486268 3.743412 3.039418 5.512940 4.462871 2.560155 2.584698 6.000993 6.851117 1.551896 1.555535 0.000000 8.118600 9.322783 4.634923 2.569801 3.960292 6.099109 4.945953 1.548566 2.973913 7.074137 6.123822 7.309889 0.000000 8.419326 9.151142 5.213937 2.574282 3.934447 6.473369 5.553293 2.984436 1.546740 7.775491 7.035640 8.024334 2.550447 0.000000 8.998727 10.012129 5.505402 3.012141 4.445393 6.862693 5.931571 2.559920 2.552049 8.039867 7.274520 8.360086 1.547093 1.547206 0.000000 1.304586 1.393391 4.353462 6.222967 5.304870 3.999572 3.414834 7.145791 7.299491 3.636419 2.942877 2.441968 8.278808 8.410961 9.108190 0.000000 3.699103 1.462399 6.390617 7.661472 6.963246 6.173524 5.332417 8.810597 8.441965 6.064802 5.173763 4.929088 9.730544 9.394962 10.347508 2.490053 0.000000 2.854934 1.465954 6.091693 7.891755 6.767229 5.280526 5.545791 9.017144 8.679223 5.031173 5.274863 4.339091 10.225160 9.925690 10.834434 2.485536 2.507623 0.000000 4.460027 6.363609 1.112849 2.911499 2.180209 2.166070 2.167985 2.867679 4.330547 2.809409 2.818574 3.410096 4.329250 5.415305 5.388825 5.137071 7.299446 6.994527 0.000000 5.800321 6.671178 2.890910 1.112572 2.178352 4.303805 2.806403 2.166240 2.160512 5.378373 4.279269 5.356431 2.801514 2.800004 3.366593 5.773140 7.023081 7.580267 3.278183 0.000000 4.676444 5.635706 2.170306 2.173822 1.111952 2.741920 2.844166 3.527681 2.714151 4.181871 4.242114 4.580716 4.739814 4.169041 5.009223 4.931082 6.311823 6.112166 3.086531 2.510659 0.000000 5.531982 6.982773 2.175566 2.173623 1.112060 2.740506 3.524181 2.838870 2.764920 4.190369 4.741642 5.043210 4.251406 4.204819 4.584195 6.099910 7.835043 7.360327 2.500626 3.088448 1.777512 0.000000 4.045166 5.963717 2.190236 4.237848 2.767075 1.108655 3.502453 4.716671 5.163231 2.187744 3.971389 3.520824 6.260294 6.605295 6.916938 5.037191 7.162035 6.059146 2.498869 4.805190 3.064445 2.494144 0.000000 2.755481 4.302615 2.182914 4.237540 2.766725 1.109342 2.812596 5.160926 5.136598 2.168295 3.354234 2.813327 6.601821 6.582758 7.206256 3.525803 5.447744 4.455080 3.084415 4.454142 2.495044 3.064395 1.782084 0.000000 2.968020 3.862092 2.173447 3.394341 2.765567 2.826893 1.109469 4.388252 4.542484 3.415213 2.192450 2.882641 5.468674 5.593389 6.243187 2.865211 4.462968 4.817474 3.078654 2.916844 2.578431 3.779070 3.830937 2.648067 0.000000 4.220536 5.398629 2.196454 2.834309 2.847888 3.505464 1.107460 3.274615 4.268510 3.975935 2.179144 3.530966 4.184646 5.004086 5.264533 4.232722 5.899083 6.457737 2.494533 2.242602 3.256609 3.849528 4.353648 3.835724 1.778835 0.000000 7.251208 8.798431 3.481172 2.178352 2.798715 4.658634 4.438588 1.111441 2.816305 5.730966 5.567801 6.385979 2.183944 3.394865 2.840276 7.721822 9.501295 9.450468 3.037707 3.082525 3.795101 2.596511 4.514735 5.297012 5.062768 4.131884 0.000000 6.337196 7.892030 2.851833 2.196195 2.837792 4.293765 3.291134 1.107545 3.508019 5.045082 4.241167 5.340959 2.187951 3.991538 3.516575 6.701399 8.531602 8.739516 2.274179 2.508349 3.851381 3.213857 4.532169 5.004203 4.112108 2.742280 1.779804 0.000000 6.963218 7.531124 4.212741 2.189054 2.756048 5.129267 4.649381 3.504048 1.108818 6.561969 6.193328 6.861139 3.983710 2.191595 3.514656 6.966415 7.855115 8.117193 4.808503 2.494507 2.457144 3.087341 5.286167 4.944537 4.377477 4.505673 3.824143 4.354571 0.000000 7.601905 8.615305 4.245638 2.179752 2.760791 5.157131 5.129692 2.815866 1.111407 6.606937 6.590752 7.221957 3.382502 2.180845 2.829500 7.872678 9.150572 9.120037 4.490997 3.079204 3.026122 2.515698 4.999364 5.276171 5.204635 4.986461 2.634985 3.828931 1.780145 0.000000 2.592798 4.808725 3.529577 6.121329 4.730650 2.188253 3.981206 6.588899 7.266576 1.105546 3.486279 2.171409 8.082715 8.645715 8.975009 3.886786 6.212699 4.751044 3.818653 6.333076 4.833704 4.852773 2.527112 2.487971 4.238622 5.022298 6.619712 6.083220 7.272079 7.321902 0.000000 3.404662 5.757610 2.852420 5.409252 4.272206 2.186667 3.381929 5.493577 6.745902 1.109652 2.803084 2.179904 6.935251 7.967684 8.018285 4.540569 7.014033 6.076791 2.633744 5.648363 4.765021 4.415474 2.520678 3.090956 4.084094 4.192187 5.528981 4.798627 7.008782 6.819568 1.789438 0.000000 3.494874 5.376117 2.839550 4.820778 4.286574 3.351196 2.179225 4.831732 6.348311 2.776997 1.109319 2.164356 5.937268 7.229635 7.231694 3.984073 6.235428 6.277779 2.633235 4.584303 4.814721 4.948728 4.186296 4.023380 3.100279 2.492750 5.352886 3.918340 6.655270 6.802034 3.781284 2.588093 0.000000 2.867104 4.084318 3.531731 5.237463 4.767899 3.979760 2.196170 5.642336 6.645185 3.510123 1.109132 2.210912 6.601494 7.479050 7.762681 2.770319 4.695893 5.245427 3.820385 4.684591 4.942930 5.659783 5.031443 4.203508 2.533471 2.507280 6.359857 4.898710 6.707638 7.298024 4.348894 3.814242 1.770780 0.000000 2.096893 4.202585 4.002029 6.486002 5.488327 3.497397 3.521196 6.821266 7.876825 2.164357 2.176296 1.112058 8.094920 9.004712 9.241400 2.977644 5.376536 4.743432 4.166015 6.313464 5.674896 6.019358 4.330469 3.832759 3.901882 4.335247 7.189475 6.050535 7.937601 8.235796 2.511517 2.424043 2.416919 2.552686 0.000000 8.789119 10.145966 5.268648 3.527448 4.770104 6.697979 5.634393 2.191706 3.979813 7.550806 6.644789 7.841176 1.107854 3.513325 2.192491 9.027344 10.605148 11.052932 4.750784 3.812386 5.656084 4.936513 6.786707 7.327196 6.292618 4.864872 2.507604 2.521848 5.032040 4.208887 8.567168 7.255780 6.282829 7.139732 8.529419 0.000000 7.975289 9.005743 4.808244 2.847377 4.286867 6.343767 4.761105 2.180467 3.387020 7.216665 5.889173 7.213939 1.110410 2.829271 2.178480 7.980885 9.278828 10.029030 4.598624 2.624044 4.953431 4.820363 6.685074 6.780882 5.225215 3.834158 3.095827 2.500293 4.219781 4.066603 8.267270 7.134916 5.752744 6.188904 7.972333 1.780060 0.000000 8.293684 8.820474 5.390713 2.851956 4.262142 6.718950 5.413981 3.396498 2.180411 7.932699 6.868863 7.965671 2.830461 1.110297 2.179359 8.123554 8.911356 9.710570 5.671985 2.622834 4.386471 4.777692 7.022318 6.761535 5.361076 4.748205 4.077065 4.226385 2.506329 3.094505 8.840607 8.181238 7.128753 7.153608 8.930949 3.840617 2.656499 0.000000 9.258617 9.874157 6.122534 3.531785 4.731603 7.271645 6.529214 3.990029 2.192056 8.647769 8.040145 8.954479 3.513612 1.107824 2.193180 9.232630 10.073926 10.574665 6.374798 3.809899 4.825241 4.865645 7.322118 7.295881 6.476210 6.043822 4.221613 5.039813 2.529662 2.505492 9.458124 8.883246 8.278893 8.490080 9.965564 4.358906 3.840241 1.780539 0.000000 9.921422 10.840813 6.510957 4.016845 5.500540 7.911323 6.801383 3.520477 3.515008 9.045849 8.107300 9.279776 2.192466 2.193816 1.107743 9.952311 11.076078 11.729029 6.371326 4.188430 6.022868 5.687341 8.004076 8.246294 7.097594 6.032472 3.850560 4.356867 4.359567 3.841761 10.007439 9.003972 8.037802 8.502960 10.134494 2.535399 2.499794 2.501855 2.539057 0.000000 9.403022 10.557053 5.759157 3.423699 4.637467 6.988563 6.440015 2.841383 2.832724 8.213406 7.765894 8.726374 2.180565 2.179957 1.110262 9.640937 11.002546 11.270597 5.563663 4.055695 5.257858 4.504987 6.865017 7.382361 6.799766 5.899760 2.670531 3.844709 3.840414 2.657189 9.088681 8.134786 7.671629 8.372986 9.605228 2.503580 3.092093 3.092151 2.502364 1.780736 0.000000 2.144517 2.079354 4.376909 5.976268 5.310740 4.407274 3.122251 6.834345 7.106336 4.112790 2.654233 2.754167 7.820969 8.059248 8.708726 1.108543 2.578704 3.431021 5.091726 5.362692 5.022105 6.232619 5.504272 4.076594 2.609089 3.697863 7.540303 6.347078 6.828569 7.799489 4.593970 4.870486 3.681687 2.126268 3.251586 8.559304 7.394950 7.656859 8.928263 9.472616 9.342549 0.000000 4.391640 2.130021 7.396517 8.756305 8.037342 7.094087 6.326454 9.876357 9.550939 6.833896 6.001093 5.647864 10.794196 10.494104 11.438855 3.255861 1.108991 2.798617 8.269921 8.109386 7.396400 8.890909 8.070680 6.380975 5.513942 6.894731 10.567195 9.554639 8.958121 10.255264 6.879692 7.762779 7.017637 5.449920 5.926522 11.649406 10.317273 9.989619 11.170192 12.154439 12.102832 3.385562 0.000000 4.323129 2.138517 6.599812 7.587065 6.931689 6.415065 5.649214 8.863849 8.175733 6.551299 5.772716 5.581550 9.737566 9.111465 10.193990 3.199974 1.110393 2.832892 7.592973 6.963145 6.145103 7.781839 7.340383 5.569662 4.652016 6.183940 9.540963 8.722090 7.470144 8.883782 6.696845 7.553905 6.868791 5.393295 6.173942 10.680903 9.307735 8.622216 9.690049 10.907704 10.842093 3.321562 1.793230 0.000000 3.874351 2.111318 6.197023 7.311042 6.797304 6.230407 4.949116 8.378045 8.160641 6.121110 4.780566 4.851836 9.184151 8.983725 9.866311 2.570351 1.104016 3.436859 7.037658 6.557590 6.246792 7.759700 7.282668 5.636955 4.141054 5.342985 9.160802 8.052870 7.650422 8.957605 6.447021 6.974435 5.798802 4.129077 5.286649 10.032734 8.635920 8.413540 9.717095 10.528861 10.597018 2.170621 1.791346 1.792319 0.000000 3.575038 2.134612 6.300201 7.847988 6.731801 5.503649 5.875106 9.096239 8.449778 5.541314 5.877956 5.035133 10.279182 9.708057 10.735340 3.197628 2.816591 1.109331 7.289785 7.575101 5.935607 7.279536 6.194064 4.534360 5.025937 6.766109 9.499313 8.952166 7.775890 8.862136 5.265566 6.634315 6.918531 5.918096 5.594616 11.169863 10.119764 9.514147 10.257970 11.629162 11.146300 4.068014 3.197029 2.690815 3.814342 0.000000 3.655989 2.129571 7.117984 8.965337 7.855207 6.281358 6.507663 10.064177 9.771898 5.871447 6.079203 5.097616 11.259293 10.995998 11.900885 3.241845 2.805293 1.108296 7.977458 8.617682 7.216843 8.449418 7.048604 5.505887 5.813669 7.394183 10.512650 9.741545 9.202947 10.226260 5.506073 6.865912 7.041791 5.939969 5.308532 12.072199 11.025446 10.745046 11.648656 12.780066 12.356661 4.095265 2.640811 3.230606 3.788532 1.797609 0.000000 2.338946 2.083057 5.615268 7.658289 6.402864 4.600101 5.275093 8.686558 8.516890 4.220531 4.914340 3.742454 9.993737 9.844638 10.656142 2.516527 3.413082 1.101582 6.445252 7.474942 5.851122 6.883826 5.295322 3.853389 4.707677 6.283765 9.020034 8.366793 8.046777 8.854374 3.787886 5.252326 5.829279 5.076815 4.109396 10.762002 9.893216 9.736205 10.522889 11.604357 11.008193 3.607231 3.776935 3.804236 4.193229 1.801593 1.806651 0.000000 C16H30N2 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 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,13,14,8,9,6,7,10,11,5,16,4,3,12,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:13.3,17.2/rA:48N2NCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s1s10s11;s8;s9;s13s14;s1s2;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7222579 0.1571961 0.1443335 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= 14196 NPrTT= 69846 LenC2= 12378 LenP2D= 38772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.21D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -735.730010598899 -735.796477510003 -0.066466911104 -736.072205863288 -0.275728353286 -735.281191223599 0.791014639690 -736.068789154542 -0.787597930944 -736.166966979649 -0.098177825106 -736.167333331561 -0.000366351913 -736.167523656976 -0.000190325414 -736.167532196309 -0.000008539333 -736.167575047712 -0.000042851403 -736.167575566364 -0.000000518652 -736.167575455346 0.000000111017 -736.167575621220 -0.000000165874 -736.167575646345 -0.000000025125 -736.167575646751 -0.000000000406 -736.167575646774 -0.000000000023 -736.167575646801 -0.000000000027 -736.167575647 17 7.321234199697e+02 -4.440861246370e+03 1.606563823071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210141. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.16D+02 7.76D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.85D+01 1.98D+00. 144 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.21D-01 2.59D-02. 144 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.38D-05 3.00D-04. 56 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.63D-10 2.23D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.01D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 635 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.725 12.713 185.498 6.415 0.815 157.771 281.483 35.167 325.570 6.796 -7.597 268.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4054.400S 2018-04-21T11:58:32.000+02:00 -14.01502 -13.95107 -9.94534 -9.92836 -9.91012 -9.90962 -9.88424 -9.88225 -9.88100 -9.88036 -9.88008 -9.88000 -9.87724 -9.87721 -9.87682 -9.87404 -9.86974 -9.86904 -0.86773 -0.79734 -0.74597 -0.72829 -0.68481 -0.65567 -0.65384 -0.65282 -0.64901 -0.61400 -0.58106 -0.53743 -0.53429 -0.52698 -0.50262 -0.48817 -0.47921 -0.47479 -0.44444 -0.41711 -0.41081 -0.40965 -0.40626 -0.38983 -0.38319 -0.37679 -0.37447 -0.36825 -0.35827 -0.35103 -0.34931 -0.34372 -0.33571 -0.32920 -0.31945 -0.31719 -0.31403 -0.31023 -0.29966 -0.29371 -0.28612 -0.28090 -0.27997 -0.27111 -0.26212 -0.25858 -0.25413 -0.24419 -0.23931 -0.23082 -0.17524 -0.16254 0.00158 0.07925 0.09052 0.09283 0.09647 0.09953 0.10506 0.10903 0.11194 0.11778 0.11851 0.12123 0.12715 0.12942 0.13589 0.14233 0.14537 0.14827 0.15350 0.16071 0.16523 0.16722 0.17028 0.17720 0.18071 0.18231 0.18972 0.19048 0.19659 0.19750 0.19965 0.20389 0.20723 0.21003 0.21141 0.21346 0.21592 0.22096 0.22396 0.22645 0.23159 0.23608 0.23968 0.24340 0.25159 0.25417 0.26421 0.26765 0.26966 0.27814 0.28452 0.29364 0.30163 0.30593 0.30859 0.31162 0.31634 0.32181 0.33134 0.33692 0.34606 0.34737 0.35743 0.37072 0.37549 0.38211 0.38852 0.39408 0.39851 0.40621 0.41598 0.42323 0.42695 0.44328 0.44959 0.45328 0.47382 0.47655 0.47964 0.48938 0.49616 0.50415 0.51337 0.51490 0.52339 0.53926 0.54915 0.56314 0.56678 0.57290 0.61421 0.62493 0.65635 0.66036 0.66977 0.71126 0.71903 0.72600 0.76401 0.76894 0.78808 0.80549 0.82292 0.83680 0.85005 0.86305 0.87851 0.90374 0.91777 0.94843 0.95052 0.96803 0.97381 0.99869 1.00628 1.01602 1.02202 1.03267 1.03719 1.05553 1.06128 1.07387 1.08341 1.09186 1.10744 1.11335 1.12226 1.13242 1.13634 1.15540 1.16285 1.16569 1.18300 1.18889 1.19690 1.20120 1.21472 1.22744 1.23007 1.24501 1.27207 1.27414 1.30015 1.33072 1.38376 1.40081 1.41595 1.44366 1.46405 1.48372 1.57068 1.62421 22.45274 22.46922 22.52710 22.53835 22.58507 22.59448 22.61726 22.63032 22.63479 22.68110 22.68396 22.69615 22.70010 22.71286 22.72112 22.73340 31.50590 31.58011 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 39 40 41 42 43 44 45 46 47 48 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 H H H H H H H H H H H H -0.108531 -0.106428 0.047036 0.046822 -0.529813 -0.462839 -0.473019 -0.462751 -0.455470 -0.431132 -0.457942 -0.154957 -0.405446 -0.405092 -0.383319 -0.114562 -0.599337 -0.636215 0.201101 0.202172 0.194169 0.195235 0.190320 0.212796 0.209427 0.200154 0.190747 0.204737 0.195898 0.189452 0.208982 0.181589 0.199797 0.186450 0.212022 0.194750 0.187945 0.189837 0.194293 0.196456 0.187473 0.189552 0.223419 0.221525 0.218021 0.213892 0.214367 0.286415 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 N N C C C C C C C C C C C C C C C C -0.108531 -0.106428 0.248137 0.248994 -0.140409 -0.059723 -0.063438 -0.067267 -0.070120 -0.040560 -0.071696 0.057065 -0.022751 -0.020963 0.000611 0.074990 0.063628 0.078460 0.00000 2.13638026e-01 7.87580556e-01 -4.37333277e-01 2.11725436e+02 1.27128159e+01 1.85498029e+02 6.41485681e+00 8.14898288e-01 1.57770900e+02 -19.2041 -7.0679 -0.0008 -0.0005 -0.0003 11.8720 19.1990 22.9851 30.6358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2907 22.1074 29.9284 55.6057 70.5853 77.3960 114.5078 129.6806 142.1481 151.5559 193.7511 199.1529 210.9088 221.0029 256.0809 270.3865 301.0510 310.3603 331.6363 346.9660 390.4607 404.0249 411.1484 421.8444 429.0360 450.9573 498.4978 522.7263 544.8989 554.3745 700.4395 756.6393 768.7149 775.5929 788.8497 814.9978 836.9950 843.5210 870.4827 885.5158 890.1292 907.3027 921.0562 925.3060 942.4666 949.2916 956.4863 973.5250 1034.2170 1046.6158 1048.7169 1051.7306 1060.2235 1062.8999 1081.1833 1087.3743 1090.4436 1096.2211 1097.8581 1106.9408 1114.7111 1135.4408 1142.1292 1152.9813 1162.8987 1177.4501 1206.0111 1232.6363 1246.9529 1249.8914 1253.1562 1257.5641 1263.7241 1274.6434 1293.8328 1295.8093 1303.0755 1306.6227 1316.7639 1327.5996 1331.6882 1336.6316 1337.7188 1338.1724 1341.3007 1349.3219 1352.7517 1357.0046 1362.7142 1373.4869 1393.1248 1411.2831 1441.1641 1448.0028 1450.7735 1453.8795 1457.2144 1457.3251 1458.9093 1460.7962 1465.6458 1467.7861 1472.0093 1474.7572 1475.6561 1486.0518 1508.6588 1652.2218 2930.7661 2932.7889 2935.4532 2937.2397 2937.5105 2947.7685 2948.1471 2955.3015 2959.1526 2960.0094 2961.1541 2962.2215 2964.2078 2967.2265 2970.7014 2978.7865 2991.0962 3001.6266 3010.7111 3012.0756 3017.6621 3019.5826 3021.6939 3022.1108 3023.5094 3029.7613 3036.1608 3048.4752 3076.4198 3099.3194 3.5047 3.1658 2.6261 3.3185 1.5803 2.9163 2.8225 2.7844 1.2565 2.3436 2.2148 2.4037 1.8313 2.4653 3.3173 2.5461 2.3903 1.7648 2.6884 2.3327 2.1388 1.9582 2.0346 2.8722 2.7256 2.1493 3.2615 3.0227 2.3464 2.2705 2.8982 2.5602 1.5453 1.4847 2.1646 3.0830 1.7392 2.4469 3.3993 1.7906 1.6135 2.0104 1.8410 1.5006 2.2920 1.5620 2.5684 2.3765 1.8597 1.5281 1.7949 1.3069 1.3616 1.5854 2.0714 1.5210 1.5591 1.3697 1.2352 2.4013 2.4088 1.8480 1.3621 1.9138 1.3388 1.6989 1.4908 1.3539 1.3565 3.0929 1.2613 1.2838 1.2803 1.2257 1.4093 1.2719 1.3668 1.4317 1.3263 1.3994 1.3784 1.4191 1.4948 1.5440 1.4959 1.4991 1.4814 1.5223 1.5091 1.3304 3.2402 1.1522 1.1711 1.0869 1.0906 1.0898 1.0472 1.0875 1.0911 1.0871 1.0830 1.0851 1.0930 1.0948 1.0790 1.0473 1.1598 5.7974 1.0766 1.0646 1.0779 1.0396 1.0775 1.0610 1.0395 1.0646 1.0622 1.0621 1.0636 1.0651 1.0655 1.0648 1.0721 1.0693 1.0994 1.0999 1.0986 1.0966 1.1007 1.0995 1.0968 1.0999 1.1001 1.1002 1.1036 1.0995 1.0963 1.0969 0.0004 0.0009 0.0014 0.0060 0.0046 0.0103 0.0218 0.0276 0.0150 0.0317 0.0490 0.0562 0.0480 0.0709 0.1282 0.1097 0.1276 0.1002 0.1742 0.1655 0.1921 0.1883 0.2026 0.3011 0.2956 0.2575 0.4775 0.4866 0.4105 0.4111 0.8378 0.8636 0.5380 0.5262 0.7936 1.2065 0.7179 1.0258 1.5176 0.8272 0.7532 0.9751 0.9202 0.7570 1.1995 0.8293 1.3844 1.3270 1.1720 0.9862 1.1631 0.8517 0.9018 1.0553 1.4267 1.0596 1.0923 0.9698 0.8771 1.7336 1.7635 1.4037 1.0469 1.4989 1.0667 1.3877 1.2775 1.2120 1.2427 2.8468 1.1670 1.1962 1.2046 1.1733 1.3900 1.2583 1.3674 1.4401 1.3549 1.4532 1.4402 1.4937 1.5761 1.6290 1.5856 1.6081 1.5972 1.6517 1.6511 1.4787 3.7051 1.3520 1.4330 1.3427 1.3524 1.3572 1.3101 1.3608 1.3682 1.3668 1.3706 1.3773 1.3954 1.4029 1.3843 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