Gaussian 09 GINC-KIMIK2076 CBGUSER 000197584 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 380.07726099999974 0 1 AuxInfo=1/0/N:20,14,12,13,9,10,22,24,21,17,11,15,18,8,19,16,25,23,2,1,7,6,4,5,3/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,15.3,17.3,18.3,24.1,25.4/rA:53ClClP4OO1ONCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s8;s3s8;s9;s10;s12s13;s3;s6s15;s7s16;s7;s18;s18;s19;s19;s1s21;s22;s2s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s4;s7;s18;s6;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10688.inp" -scrdir="/scratch/" chk=000197584.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197584 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 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 R51 R52 R53 R54 1 2 3 3 3 3 4 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 24 23 25 4 5 11 15 44 16 47 17 18 45 9 10 11 26 12 27 28 13 29 30 31 32 14 33 34 14 35 36 37 38 16 39 40 17 41 42 43 19 20 46 21 22 48 49 50 23 51 24 52 25 25 53 1.7143 1.7147 1.6723 1.4869 1.862 1.8905 1.011 1.4439 0.9804 1.4897 1.5012 1.0255 1.5436 1.5475 1.5342 1.1191 1.5338 1.1064 1.1114 1.5346 1.1044 1.1065 1.112 1.1065 1.5348 1.1066 1.1065 1.535 1.1066 1.106 1.107 1.1055 1.5199 1.1074 1.1015 1.5474 1.1221 1.1173 1.1086 1.522 1.5343 1.1247 1.402 1.4041 1.0998 1.0944 1.0972 1.3961 1.0952 1.397 1.0893 1.4001 1.3974 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 4 4 4 5 5 11 3 16 17 17 18 9 9 9 10 10 11 8 8 8 12 12 27 8 8 8 13 13 29 3 3 3 8 8 31 9 9 9 14 14 33 10 10 10 14 14 35 12 12 12 13 13 37 3 3 3 16 16 39 6 6 6 15 15 17 7 7 7 16 16 42 7 7 7 19 19 20 18 18 21 18 18 18 48 48 49 19 19 23 19 19 24 1 1 21 22 22 25 2 2 23 3 3 3 3 3 3 4 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 11 15 11 15 15 44 47 18 45 45 10 11 26 11 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 16 39 40 39 40 40 15 17 41 17 41 41 16 42 43 42 43 43 19 20 46 20 46 46 21 22 22 48 49 50 49 50 50 23 51 51 24 52 52 21 25 25 25 53 53 23 24 24 114.6321 99.5898 102.8267 118.3595 113.9674 105.4104 114.0273 111.7795 112.5773 109.9181 110.0135 109.7076 111.9361 108.4693 109.1218 107.229 110.2625 110.9204 110.0034 111.2163 109.9105 109.5093 105.1244 111.0447 110.2254 109.726 109.8932 109.6972 106.1347 111.1245 108.7361 110.11 110.4803 111.4397 104.7354 111.5012 109.5726 109.8908 109.9124 109.9332 105.8755 111.2716 109.9412 109.7804 109.7628 109.8994 106.0517 111.1805 109.6509 110.0371 109.7209 110.0291 106.0939 107.8636 108.7548 110.4401 110.6398 112.6215 106.4773 110.3996 107.563 101.9438 112.886 113.0852 110.2858 108.2975 108.98 113.8796 107.8264 111.1243 106.5482 109.4039 109.0563 111.3088 109.4732 108.9161 108.6587 120.7603 119.296 119.9294 111.3186 112.1924 111.0132 107.6274 106.8605 107.5805 119.3813 120.0085 120.6061 120.5462 120.2358 119.2178 119.6046 119.8547 120.5407 119.3443 120.5689 120.0868 120.0834 119.6585 120.2581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 5 11 15 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 11 11 11 47 47 47 18 18 18 45 45 45 17 17 17 45 45 45 10 10 10 11 11 11 26 26 26 9 9 9 11 11 11 26 26 26 9 9 9 10 10 10 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 6 6 6 15 15 15 41 41 41 7 7 20 20 46 46 7 7 7 19 19 19 46 46 46 18 18 22 22 18 18 21 21 19 19 51 51 19 19 52 52 1 1 21 21 22 22 53 53 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 44 44 44 8 31 32 8 31 32 8 31 32 16 39 40 16 39 40 16 39 40 15 17 41 16 42 43 16 42 43 19 20 46 19 20 46 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 3 31 32 3 31 32 3 31 32 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 6 17 41 6 17 41 6 17 41 7 42 43 7 42 43 7 42 43 21 22 21 22 21 22 48 49 50 48 49 50 48 49 50 23 51 23 51 24 52 24 52 1 25 1 25 25 53 25 53 2 24 2 24 2 23 2 23 -50.1694 -177.573 74.0744 -176.3833 61.8052 -52.4133 58.7587 -63.0528 -177.2713 -70.1161 168.0724 53.8539 -57.5671 -177.6032 65.8957 67.114 -52.9221 -169.4232 -161.4529 78.5109 -37.9901 60.5366 -63.0305 -179.0485 167.4437 50.3978 -68.396 -69.5389 173.4152 54.6214 -75.7174 164.5731 44.7017 161.3185 41.609 -78.2624 -57.1565 64.6568 -179.292 -178.4468 -56.6335 59.4177 59.6734 -178.5133 -62.462 57.2512 179.2771 -64.1891 -179.7802 -57.7543 58.7795 -60.3553 61.6706 178.2044 -69.8741 50.9154 166.9154 168.4981 -70.7124 45.2877 50.9715 171.761 -72.239 56.5157 178.4244 -65.6386 -65.3519 56.5568 172.4938 179.6407 -58.4506 57.4865 -56.4481 65.3708 -178.3298 -178.6671 -56.8483 59.4512 65.0091 -173.172 -56.8726 -54.9608 66.5481 -177.1212 -176.6728 -55.164 61.1667 67.1691 -171.3221 -54.9914 54.8532 -66.6148 177.0183 -67.0693 171.4627 55.0958 176.6658 55.1978 -61.1691 51.9482 172.3751 -61.538 170.7885 -68.7846 57.3023 -70.1787 50.2482 176.335 -160.4581 -42.6723 73.7498 77.5057 -164.7084 -48.2863 -50.0677 67.7181 -175.8598 -38.48 142.8972 80.9729 -97.6499 -160.3491 21.0281 53.3436 -67.3387 172.2536 -66.3231 172.9947 52.587 174.8393 54.1571 -66.2506 -178.6196 2.1074 -0.0055 -179.2786 178.5752 -1.2578 -0.0592 -179.8922 179.9983 0.0797 -0.733 179.3483 0.0492 -179.9639 179.8839 -0.1292 0.0017 179.9914 179.9202 -0.0901 -179.9852 0.025 0.0278 -179.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23871 NPrTT= 116046 LenC2= 17915 LenP2D= 52429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.55D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00177 0.00290 0.00313 0.00339 0.00379 0.00441 0.00468 0.00471 0.00505 0.00569 0.00590 0.00820 0.01477 0.01748 0.01793 0.01890 0.02065 0.02089 0.02104 0.02117 0.02119 0.02123 0.02129 0.02168 0.02384 0.03335 0.03632 0.03665 0.03881 0.03989 0.04118 0.04335 0.04497 0.04739 0.04744 0.04746 0.04822 0.04836 0.04879 0.05047 0.05346 0.05453 0.05476 0.05542 0.05568 0.05609 0.05678 0.05848 0.06038 0.06241 0.06512 0.07581 0.07859 0.08053 0.08080 0.08103 0.08130 0.08171 0.08297 0.08404 0.08500 0.08668 0.09290 0.09362 0.11045 0.11883 0.12080 0.12140 0.12372 0.12866 0.14013 0.14169 0.15448 0.15886 0.15950 0.15996 0.16001 0.16018 0.16066 0.16501 0.16760 0.17401 0.17767 0.18415 0.18629 0.19083 0.19875 0.20232 0.20777 0.21091 0.22028 0.22668 0.23216 0.23623 0.24014 0.24663 0.25003 0.25133 0.25825 0.26791 0.27058 0.27583 0.27740 0.28572 0.28689 0.28912 0.29119 0.29375 0.30111 0.30817 0.31119 0.31590 0.31779 0.31856 0.32193 0.32409 0.32493 0.32643 0.32877 0.32918 0.32932 0.32958 0.32973 0.32994 0.33038 0.33060 0.33098 0.33171 0.33240 0.33650 0.33746 0.34005 0.34165 0.34171 0.34340 0.34605 0.34743 0.34916 0.35863 0.37204 0.38649 0.41922 0.42177 0.43303 0.44997 0.45925 0.45943 0.46684 0.48920 0.51332 0.64342 0.69066 RFO step: Lambda=-6.08134489D-08. 1 2 0.00100355 0.00000073 0.00000026 0.00000006 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 R50 R51 R52 R53 R54 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 A98 A99 A100 A101 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.42431 3.42332 3.29622 3.03378 3.54289 3.59763 1.89875 2.82162 1.87546 2.78020 2.80032 1.94085 2.93279 2.93525 2.92264 2.10408 2.92167 2.10009 2.08890 2.92436 2.09602 2.09873 2.09102 2.09246 2.92333 2.09185 2.09784 2.92422 2.09789 2.09290 2.09746 2.09278 2.91854 2.08874 2.09120 2.91779 2.08411 2.08808 2.12304 2.89719 2.92625 2.11483 2.67380 2.67492 2.08693 2.09197 2.08418 2.66006 2.06851 2.66657 2.07196 2.66862 2.66482 2.06713 2.04024 1.72255 1.77562 2.05649 1.92161 1.92044 1.90433 1.89782 2.02980 1.97272 1.94394 1.92960 1.95341 1.88091 1.91453 1.87628 1.90709 1.94557 1.89165 1.91439 1.90550 1.93654 1.86798 1.95046 1.92181 1.89717 1.92111 1.90710 1.86394 2.00873 1.83933 1.85216 1.93719 1.94548 1.87243 1.94641 1.91519 1.90711 1.92476 1.90798 1.86031 1.94498 1.90575 1.91780 1.90406 1.92602 1.86326 1.93955 1.90399 1.92718 1.90449 1.92178 1.86513 1.92003 1.85598 1.90432 1.91823 1.94800 1.91498 1.92746 1.89621 1.81855 1.98928 1.90901 1.91558 1.95836 1.88919 1.97405 1.87199 1.89836 1.86692 1.94333 1.89509 1.94654 1.92646 1.87169 1.87988 2.09864 2.10510 2.07825 1.92239 1.93512 1.93209 1.89669 1.89032 1.88604 2.09949 2.07972 2.10389 2.10676 2.09474 2.08168 2.07066 2.11220 2.10033 2.09082 2.11085 2.08149 2.12089 2.07158 2.09070 -1.28409 2.77588 0.80910 2.83954 0.69933 -1.28329 0.62745 -1.51276 2.78781 -1.59450 2.54848 0.56586 -1.12434 3.08240 1.01810 1.05058 -1.02586 -3.09017 -2.93760 1.26915 -0.79516 1.39698 -0.79673 -2.83799 2.82950 0.76722 -1.29816 -1.17279 3.04812 0.98274 -1.22133 2.93742 0.86871 2.76748 0.64305 -1.42567 -0.96387 1.13365 -3.11573 -3.10381 -1.00629 1.02751 1.08209 -3.10357 -1.06977 0.96022 3.10100 -1.14595 3.12270 -1.01971 1.01653 -1.08859 1.05219 3.08843 -1.21718 0.86969 2.95583 2.91751 -1.27880 0.80733 0.86474 2.95162 -1.24544 0.97320 3.11120 -1.13813 -1.11615 1.02185 3.05571 3.11239 -1.03279 1.00107 -0.96220 1.14240 -3.10266 -3.10338 -0.99877 1.03935 1.13817 -3.04041 -1.00229 -0.96322 1.13733 -3.10110 -3.09572 -0.99517 1.04959 1.14759 -3.03504 -0.99029 0.95601 -1.14424 3.09701 -1.14958 3.03335 0.99142 3.09175 0.99149 -1.05044 1.08256 -3.06045 -0.90901 3.12046 -1.02254 1.12890 -1.03394 1.10623 -3.02551 -3.07623 -1.00380 1.00960 1.04977 3.12220 -1.14759 -1.09810 0.97433 2.98773 -0.64665 2.54789 1.45946 -1.62918 -2.78052 0.41403 1.02144 -1.07858 3.11156 -1.11328 3.06989 0.97684 3.13178 1.03176 -1.06129 -3.08393 0.07145 0.00552 -3.12228 3.08172 -0.06271 -0.00753 3.13123 -3.13977 0.00053 -0.01216 3.12814 0.00345 3.13879 -3.13533 0.00001 0.00079 3.13559 -3.13949 -0.00468 3.13769 0.00269 0.00225 -3.13275 0.00002 0.00001 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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-0.00005 -0.00002 0.00000 0.00005 -0.00001 0.00003 0.00008 -0.00006 0.00000 -0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00012 0.00020 -0.00003 0.00001 0.00000 -0.00004 -0.00007 0.00005 -0.00007 0.00014 -0.00010 0.00003 0.00007 -0.00002 -0.00008 0.00013 -0.00006 -0.00003 -0.00004 -0.00010 0.00001 -0.00001 0.00006 0.00008 -0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00046 -0.00093 -0.00042 -0.00062 -0.00057 -0.00069 -0.00074 -0.00069 -0.00081 -0.00072 -0.00067 -0.00079 -0.00002 -0.00007 -0.00012 -0.00009 -0.00015 -0.00020 0.00010 0.00005 0.00000 0.00090 0.00073 0.00071 0.00033 0.00014 0.00024 0.00003 -0.00015 -0.00005 0.00019 0.00029 0.00025 0.00047 0.00057 0.00053 -0.00021 -0.00024 -0.00027 -0.00012 -0.00015 -0.00018 -0.00016 -0.00020 -0.00023 0.00007 0.00002 0.00006 -0.00001 -0.00005 -0.00002 -0.00004 -0.00009 -0.00005 0.00089 0.00104 0.00113 0.00096 0.00110 0.00119 0.00100 0.00114 0.00123 0.00011 0.00012 0.00014 0.00011 0.00013 0.00015 0.00015 0.00016 0.00018 0.00008 0.00004 -0.00002 0.00014 0.00011 0.00004 0.00007 0.00003 -0.00003 0.00006 0.00008 0.00002 0.00009 0.00010 0.00005 0.00003 0.00004 -0.00001 -0.00011 -0.00008 -0.00006 -0.00006 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00031 -0.00020 -0.00013 -0.00014 -0.00002 0.00004 -0.00018 -0.00007 -0.00001 -0.00105 -0.00096 -0.00096 -0.00110 -0.00101 -0.00101 -0.00110 -0.00100 -0.00100 -0.00033 -0.00035 -0.00048 -0.00051 -0.00036 -0.00038 -0.00011 -0.00008 -0.00006 0.00001 0.00004 0.00005 -0.00011 -0.00008 -0.00006 0.00004 0.00020 0.00006 0.00022 -0.00008 0.00001 -0.00010 -0.00001 -0.00002 0.00004 -0.00019 -0.00013 0.00004 0.00003 -0.00005 -0.00006 -0.00004 -0.00004 -0.00010 -0.00010 0.00006 0.00006 0.00007 0.00007 3.42435 3.42337 3.29626 3.03386 3.54298 3.59752 1.89878 2.82160 1.87545 2.78025 2.80050 1.94088 2.93270 2.93529 2.92260 2.10408 2.92168 2.10010 2.08890 2.92439 2.09601 2.09874 2.09099 2.09247 2.92340 2.09184 2.09785 2.92417 2.09790 2.09290 2.09747 2.09279 2.91856 2.08875 2.09120 2.91778 2.08411 2.08805 2.12308 2.89720 2.92620 2.11479 2.67384 2.67491 2.08692 2.09198 2.08419 2.66008 2.06850 2.66661 2.07196 2.66865 2.66482 2.06712 2.04014 1.72257 1.77564 2.05690 1.92168 1.91995 1.90421 1.89792 2.02972 1.97264 1.94385 1.92959 1.95338 1.88101 1.91448 1.87627 1.90709 1.94554 1.89168 1.91440 1.90547 1.93659 1.86794 1.95040 1.92178 1.89717 1.92113 1.90714 1.86398 2.00889 1.83947 1.85188 1.93699 1.94551 1.87259 1.94636 1.91517 1.90711 1.92480 1.90798 1.86034 1.94506 1.90569 1.91780 1.90403 1.92606 1.86323 1.93957 1.90394 1.92721 1.90452 1.92178 1.86510 1.91991 1.85619 1.90428 1.91823 1.94800 1.91494 1.92740 1.89626 1.81848 1.98942 1.90891 1.91561 1.95843 1.88916 1.97397 1.87212 1.89831 1.86689 1.94329 1.89500 1.94655 1.92646 1.87175 1.87996 2.09859 2.10517 2.07824 1.92238 1.93511 1.93208 1.89668 1.89037 1.88604 2.09950 2.07972 2.10388 2.10677 2.09474 2.08167 2.07062 2.11224 2.10032 2.09083 2.11086 2.08149 2.12092 2.07156 2.09069 -1.28455 2.77495 0.80868 2.83892 0.69876 -1.28398 0.62671 -1.51345 2.78700 -1.59522 2.54781 0.56507 -1.12436 3.08233 1.01798 1.05048 -1.02602 -3.09037 -2.93749 1.26919 -0.79516 1.39787 -0.79601 -2.83729 2.82982 0.76736 -1.29792 -1.17276 3.04797 0.98269 -1.22113 2.93772 0.86896 2.76795 0.64362 -1.42513 -0.96407 1.13341 -3.11600 -3.10393 -1.00644 1.02733 1.08193 -3.10377 -1.06999 0.96029 3.10102 -1.14589 3.12269 -1.01976 1.01651 -1.08863 1.05210 3.08838 -1.21628 0.87073 2.95695 2.91847 -1.27770 0.80852 0.86574 2.95276 -1.24421 0.97330 3.11132 -1.13798 -1.11604 1.02197 3.05586 3.11254 -1.03263 1.00125 -0.96213 1.14244 -3.10269 -3.10323 -0.99867 1.03939 1.13824 -3.04038 -1.00233 -0.96316 1.13741 -3.10107 -3.09563 -0.99507 1.04964 1.14762 -3.03500 -0.99030 0.95590 -1.14432 3.09695 -1.14964 3.03333 0.99141 3.09171 0.99150 -1.05042 1.08224 -3.06065 -0.90914 3.12033 -1.02256 1.12894 -1.03413 1.10617 -3.02552 -3.07728 -1.00476 1.00864 1.04867 3.12119 -1.14860 -1.09919 0.97333 2.98673 -0.64698 2.54754 1.45897 -1.62969 -2.78088 0.41364 1.02133 -1.07866 3.11150 -1.11327 3.06993 0.97690 3.13167 1.03168 -1.06135 -3.08389 0.07165 0.00558 -3.12206 3.08164 -0.06269 -0.00763 3.13122 -3.13979 0.00057 -0.01235 3.12802 0.00350 3.13882 -3.13538 -0.00005 0.00075 3.13556 -3.13959 -0.00478 3.13775 0.00275 0.00232 -3.13268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005498 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289077e-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 R50 R51 R52 R53 R54 1 2 3 3 3 3 4 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 24 23 25 4 5 11 15 44 16 47 17 18 45 9 10 11 26 12 27 28 13 29 30 31 32 14 33 34 14 35 36 37 38 16 39 40 17 41 42 43 19 20 46 21 22 48 49 50 23 51 24 52 25 25 53 1.8121 1.8115 1.7443 1.6054 1.8748 1.9038 1.0048 1.4931 0.9925 1.4712 1.4819 1.0271 1.552 1.5533 1.5466 1.1134 1.5461 1.1113 1.1054 1.5475 1.1092 1.1106 1.1065 1.1073 1.547 1.107 1.1101 1.5474 1.1102 1.1075 1.1099 1.1075 1.5444 1.1053 1.1066 1.544 1.1029 1.105 1.1235 1.5331 1.5485 1.1191 1.4149 1.4155 1.1044 1.107 1.1029 1.4076 1.0946 1.4111 1.0964 1.4122 1.4102 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 4 4 4 5 5 11 3 16 17 17 18 9 9 9 10 10 11 8 8 8 12 12 27 8 8 8 13 13 29 3 3 3 8 8 31 9 9 9 14 14 33 10 10 10 14 14 35 12 12 12 13 13 37 3 3 3 16 16 39 6 6 6 15 15 17 7 7 7 16 16 42 7 7 7 19 19 20 18 18 21 18 18 18 48 48 49 19 19 23 19 19 24 1 1 21 22 22 25 2 2 23 3 3 3 3 3 3 4 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 11 15 11 15 15 44 47 18 45 45 10 11 26 11 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 16 39 40 39 40 40 15 17 41 17 41 41 16 42 43 42 43 43 19 20 46 20 46 46 21 22 22 48 49 50 49 50 50 23 51 51 24 52 52 21 25 25 25 53 53 23 24 24 116.8974 98.6948 101.7357 117.8283 110.1 110.033 109.11 108.7371 116.2989 113.0283 111.3797 110.5579 111.9224 107.7682 109.6946 107.5031 109.2682 111.4728 108.3838 109.6864 109.1771 110.9555 107.0275 111.7534 110.1114 108.6998 110.0716 109.2686 106.796 115.0915 105.3858 106.1211 110.9928 111.4679 107.2825 111.5209 109.7324 109.2691 110.2804 109.3194 106.5881 111.4393 109.1915 109.8819 109.0948 110.3529 106.7569 111.1281 109.0905 110.4193 109.1194 110.1097 106.8642 110.0098 106.34 109.1093 109.9063 111.6122 109.7205 110.4355 108.645 104.1951 113.9771 109.3782 109.7549 112.2055 108.2423 113.1047 107.2573 108.7682 106.9666 111.3446 108.5808 111.5283 110.3783 107.24 107.7095 120.2434 120.6135 119.0747 110.1447 110.8741 110.7007 108.6724 108.3073 108.0621 120.2919 119.1594 120.5439 120.7084 120.0199 119.2715 118.64 121.0199 120.3401 119.7952 120.943 119.2608 121.518 118.6928 119.7881 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 5 11 15 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 11 11 11 47 47 47 18 18 18 45 45 45 17 17 17 45 45 45 10 10 10 11 11 11 26 26 26 9 9 9 11 11 11 26 26 26 9 9 9 10 10 10 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 6 6 6 15 15 15 41 41 41 7 7 20 20 46 46 7 7 7 19 19 19 46 46 46 18 18 22 22 18 18 21 21 19 19 51 51 19 19 52 52 1 1 21 21 22 22 53 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 44 44 44 8 31 32 8 31 32 8 31 32 16 39 40 16 39 40 16 39 40 15 17 41 16 42 43 16 42 43 19 20 46 19 20 46 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 3 31 32 3 31 32 3 31 32 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 6 17 41 6 17 41 6 17 41 7 42 43 7 42 43 7 42 43 21 22 21 22 21 22 48 49 50 48 49 50 48 49 50 23 51 23 51 24 52 24 52 1 25 1 25 25 53 25 53 2 24 2 24 2 23 2 -73.5728 159.046 46.3581 162.6935 40.0684 -73.527 35.9503 -86.6748 159.7298 -91.3579 146.017 32.4216 -64.42 176.6085 58.3326 60.1938 -58.7777 -177.0536 -168.3118 72.7168 -45.5591 80.0409 -45.6494 -162.6051 162.1183 43.9587 -74.3792 -67.1958 174.6446 56.3067 -69.9769 168.3019 49.7734 158.565 36.8438 -81.6847 -55.2255 64.9536 -178.518 -177.8354 -57.6563 58.8721 61.9993 -177.8216 -61.2932 55.0166 177.674 -65.658 178.9176 -58.425 58.243 -62.3715 60.2859 176.954 -69.7391 49.8298 169.3565 167.1611 -73.2699 46.2568 49.5462 169.1151 -71.3582 55.76 178.2584 -65.2099 -63.9508 58.5476 175.0793 178.3268 -59.1748 57.357 -55.1302 65.4546 -177.7696 -177.8104 -57.2256 59.5503 65.2122 -174.2029 -57.4271 -55.1884 65.1643 -177.6797 -177.3717 -57.019 60.137 65.7521 -173.8952 -56.7392 54.7754 -65.5602 177.4456 -65.8662 173.7983 56.804 177.144 56.8084 -60.1859 62.0259 -175.351 -52.0824 178.7894 -58.5875 64.681 -59.2406 63.3825 -173.349 -176.2551 -57.5135 57.8457 60.1474 178.8889 -65.7519 -62.9163 55.8253 171.1845 -37.0503 145.9835 83.6208 -93.3453 -159.3119 23.722 58.5242 -61.7981 178.2792 -63.786 175.8917 55.969 179.4378 59.1155 -60.8073 -176.6961 4.094 0.3165 -178.8934 176.5695 -3.5928 -0.4317 179.406 -179.8957 0.0305 -0.6969 179.2294 0.1979 179.8393 -179.641 0.0004 0.0452 179.6562 -179.8793 -0.2683 179.7762 0.1541 0.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.07726099999974 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.6583 -2.3697 -7.6556 8.1837 -180.6121 -174.3122 -175.5757 -2.1924 5.3528 -4.8172 -3.7788 2.5212 1.2576 -2.1924 5.3528 -4.8172 295.4863 -65.1198 -118.6162 36.7450 -41.4004 -111.1468 13.9873 -21.4590 -35.4119 -6.1860 -22416.6740 -2304.9848 -1944.5005 701.4251 395.1587 637.7105 -200.3950 -76.9286 -227.4300 -4198.6996 -3984.9344 -686.0051 -121.1047 -28.5918 211.7531 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 0 0 0 0 0 380.07726099999974 AuxInfo=1/0/N:20,14,12,13,9,10,22,24,21,17,11,15,18,8,19,16,25,23,2,1,7,6,4,5,3/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,15.3,17.3,18.3,24.1,25.4/rA:53ClClP4OO1ONCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s8;s3s8;s9;s10;s12s13;s3;s6s15;s7s16;s7;s18;s18;s19;s19;s1s21;s22;s2s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s4;s7;s18;s6;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961998 0.0550953 0.0543469 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= 297 297 297 297 297 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 116046 LenC2= 17784 LenP2D= 51794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.37D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 290 291 292 293 293 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2242.14641191984 -2242.08881154123 0.057600378614 -2242.65369491888 -0.564883377648 -2242.75963794889 -0.105943030018 -2242.90843444730 -0.148796498409 -2242.91438715601 -0.005952708702 -2242.91649558226 -0.002108426254 -2242.91690339364 -0.000407811384 -2242.91691643815 -0.000013044508 -2242.91675095551 0.000165482643 -2242.91675482187 -0.000003866363 -2242.91675304328 0.000001778589 -2242.91675589635 -0.000002853063 -2242.91675598146 -0.000000085118 -2242.91675598320 -0.000000001731 -2242.91675598344 -0.000000000243 -2242.91675598343 0.000000000013 -2242.91675598337 0.000000000059 -2242.91675598 18 2.235686417226e+03 -1.059739651710e+04 3.462932951008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 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. 6.52428937e-01 -9.32299671e-01 -3.01194287e+00 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 17 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000253764 0.001302917 0.048788092 -0.041903163 0.018653616 0.016944105 0.027673849 0.012738104 -0.110139587 0.000237870 0.042282295 0.003950784 -0.018591697 -0.038816604 0.115323642 -0.015637973 0.025173791 0.008184281 -0.007912785 0.005114543 -0.014713506 0.005657212 0.000764297 -0.002363706 -0.009589729 -0.002452055 0.007262891 -0.002199495 -0.001374103 -0.003253028 0.006194764 0.005434212 0.001305012 0.002321919 -0.003300211 0.007213722 0.006666384 -0.001610867 -0.004742751 0.003060331 -0.006615476 0.000916595 0.003733862 -0.012953053 0.005836122 -0.020199703 -0.004167509 -0.002712950 -0.009265520 -0.006763942 0.019394044 0.007775140 0.000043025 0.005834061 0.007652887 0.000480714 -0.009430251 -0.002139742 -0.005171377 0.000695468 0.005769121 -0.003162656 0.001370124 -0.000429044 -0.000447107 -0.004578309 0.005751101 -0.003750495 -0.028382795 -0.003681400 0.000652572 -0.005962241 0.020542334 -0.009375148 -0.014736382 0.002084852 0.002148047 0.001575803 0.003028216 0.001735946 -0.001880363 0.001586331 0.001121236 -0.003601009 -0.001495393 0.001132634 -0.002880968 0.000773108 0.001115842 0.002581317 -0.004282533 -0.002454581 0.002004262 -0.006421323 -0.000715560 -0.000009039 0.000083786 -0.000216571 0.000728350 -0.001588985 -0.000613332 -0.001972806 -0.002463808 -0.000684517 -0.000042765 0.001140391 -0.000200582 -0.000974820 0.000525740 0.002047756 0.000447349 0.000556527 -0.001667513 -0.000313903 0.000921654 0.001096445 0.002840012 0.000815196 0.005167632 -0.002045565 0.004808213 -0.004239915 -0.012917004 0.005654065 -0.006039899 0.001779381 0.004161846 0.000339954 -0.005139355 0.011392682 -0.008299835 -0.008327926 0.003233064 -0.004883424 -0.000119306 -0.001148889 -0.001340779 0.004215957 0.003030224 0.001722043 -0.008388686 0.000401491 0.001374258 0.004209799 0.006698573 -0.002148135 -0.004726378 -0.003661087 -0.000397062 -0.002774054 0.000115572 0.001008679 -0.001406927 0.001280619 -0.000026234 -0.004547991 -0.002462889 0.001237985 -0.000316801 0.115323642 0.016000506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2242.95746808367 -2242.95748287775 -0.000014794075 -2242.95748172776 0.000001149991 -2242.95748301893 -0.000001291171 -2242.95748304614 -0.000000027208 -2242.95748304886 -0.000000002720 -2242.95748304937 -0.000000000516 -2242.95748304931 0.000000000063 -2242.95748305 8 2.234318389767e+03 -1.051488656606e+04 3.422474373818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.492073 41.547502 166.715777 217.639069 217.816127 137.016876 137.016855 106.132398 29.118775 29.117980 29.119495 22.048558 15.956042 15.955519 15.959980 15.959282 15.957580 15.954729 15.954760 15.954615 15.954677 15.953379 15.954552 15.959267 15.956072 15.957830 15.958366 15.958612 15.958326 15.957303 21.398237 21.398260 20.478774 20.478763 20.497753 20.498106 20.497716 20.498196 15.603743 14.667996 14.669858 14.671742 2.496491 2.613786 1.730218 2.762093 1.949177 2.743279 2.048724 1.320770 1.653449 1.687054 1.499059 1.906906 1.870116 1.399334 1.619228 1.490529 1.582089 1.542397 1.557939 1.482819 1.524967 1.598275 1.662783 1.090769 1.357117 1.377718 1.277546 1.510606 1.366997 1.554144 1.416472 1.086480 1.440039 1.308237 1.139148 1.311417 1.550663 1.197127 1.152578 1.422793 1.095640 1.397200 1.360933 1.314546 1.300375 1.416151 1.438055 1.817567 1.430595 1.341642 1.445213 1.297844 1.655993 1.787466 1.969269 1.610451 1.326792 1.385435 1.770730 2.275414 1.100199 2.532907 1.722961 1.912136 1.354416 2.287289 1.546455 1.819031 2.221037 2.086818 1.686328 1.451742 1.636920 2.651788 2.189827 2.345007 2.895799 1.913164 1.682371 1.410306 1.814174 1.682669 1.627359 1.319735 1.139226 1.188137 1.289991 1.273502 1.052532 1.091148 1.222337 1.130501 1.383896 1.458288 1.340854 1.125208 1.256379 1.172741 1.265628 1.275083 1.400402 1.635477 1.284921 1.579759 1.401555 1.234819 1.258979 1.428483 1.541916 1.418279 1.405527 1.399012 1.509159 1.350454 1.348890 1.392503 1.507771 1.445535 1.349468 1.189669 1.208720 1.299749 1.208404 1.638657 1.538199 1.545952 1.545992 1.351000 1.316485 1.586834 1.420395 1.363530 1.750385 1.640019 1.705298 1.561041 1.590538 1.903015 1.537022 1.900630 1.729076 1.707492 1.736677 2.058981 1.779575 1.868873 1.721115 1.747200 1.738277 1.585210 2.013741 1.774492 1.988389 1.937141 1.798175 1.902834 2.296359 2.166719 2.553734 2.223218 2.103355 2.413043 2.325263 2.202236 2.152720 2.344431 2.405821 2.192370 2.286031 2.373012 2.324952 2.311590 2.247129 2.142852 2.297312 2.009536 2.283354 3.068986 2.333707 2.651110 2.599650 2.519981 2.826708 2.528510 2.450213 3.011616 2.471268 2.510299 2.016630 2.899534 2.393759 2.524221 2.495535 2.333859 2.514560 2.097105 2.505618 2.582992 2.653445 2.823914 3.064818 2.895549 2.751870 2.786199 2.838242 2.949989 2.982292 2.925607 2.989619 2.906108 2.973667 2.902354 3.031351 3.054265 2.903865 2.865411 2.971579 2.887182 2.793015 2.930150 2.993734 2.980091 3.037543 2.963027 2.914639 2.909738 2.638028 2.628230 2.869652 2.773598 2.760304 2.720217 2.918703 2.848210 2.914671 2.779137 2.731125 2.754619 3.117919 2.846431 2.879291 3.012181 2.760150 2.769475 2.851881 2.903994 2.904397 2.725672 3.037895 3.232689 3.115016 2.933189 4.609220 3.798908 4.642913 4.982654 11.503931 11.534629 11.483669 16.525069 16.519463 16.515372 16.576693 16.578952 16.512874 25.481391 34.832112 34.909528 57.406610 57.417610 57.417280 57.411997 57.408931 57.413746 57.400954 57.398393 57.408910 57.383438 57.391327 57.401363 57.389379 57.362538 57.386393 57.396270 57.387433 57.384872 80.072209 105.851329 105.851480 105.845798 431.510463 561.852692 562.045729 2.234318389767D+03 PT31856S Mon Nov 6 12:46:19 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74382 1.22404 0.97450 1.00955 1.09073 0.91784 1.80371 1.80241 1.78282 0.22680 0.22737 0.22833 0.94088 0.91907 0.67696 0.93614 0.94949 0.51179 0.74382 1.22404 0.97442 1.00975 1.08967 0.91716 1.78884 1.79962 1.80051 0.22802 0.22762 0.22691 0.75170 0.88329 0.90184 0.63920 0.89464 0.86175 0.74222 1.22734 0.95376 1.02685 1.01465 0.32003 1.83287 1.82792 1.83426 0.16428 0.16628 0.16462 0.61293 0.53826 0.60182 0.38206 0.22774 0.13273 1.13227 0.85958 0.92332 0.97063 1.16107 1.05648 1.25222 0.42567 0.39394 0.54813 1.13250 0.85918 0.94978 1.00571 1.20066 1.16500 1.03745 0.48581 0.47073 0.33916 1.13226 0.85956 0.93718 0.90627 1.34321 1.00804 1.12009 0.52659 0.27664 0.35346 1.15946 0.83084 0.83811 0.81668 0.92480 0.90733 1.18363 0.13383 0.09103 0.46000 1.17433 0.81412 0.72098 0.54777 0.87687 0.85490 0.88269 0.09477 -0.03311 0.01990 1.17426 0.81421 0.71992 0.64096 0.92721 0.87340 0.87043 0.22388 0.08368 0.12090 1.17430 0.81418 0.72318 0.62948 0.87847 0.88183 0.90010 0.14028 0.10675 0.18419 1.17422 0.81413 0.70240 0.83155 0.87975 0.89990 0.92316 0.20068 0.12831 0.28530 1.17428 0.81424 0.72271 0.61944 0.88161 0.87642 0.90622 0.12488 0.11582 0.17694 1.17428 0.81423 0.72308 0.61785 0.91241 0.86818 0.88248 0.19295 0.10566 0.12228 1.17428 0.81428 0.72399 0.61076 0.88526 0.91432 0.86312 0.14383 0.18442 0.07320 1.17420 0.81417 0.70535 0.76805 0.88226 0.92220 0.90831 0.12742 0.28070 0.21093 1.17445 0.81399 0.74340 0.54487 0.89098 0.69420 0.95734 0.01819 0.00048 0.20206 1.17435 0.81413 0.73194 0.65798 0.91911 0.81109 0.89906 0.15675 0.10285 0.17236 1.17436 0.81403 0.72861 0.62556 0.81432 0.88824 0.88831 0.06111 0.05594 0.16831 1.17438 0.81392 0.75926 0.36650 0.89134 0.78963 0.91601 -0.11482 0.15603 -0.30672 1.17422 0.81425 0.72592 0.69649 0.93109 0.85722 0.93733 0.24429 0.12593 0.24110 1.17433 0.81395 0.74932 0.53342 0.90743 0.79480 0.93380 0.10266 0.20370 0.12228 1.17434 0.81404 0.75040 0.54615 0.89667 0.79592 0.94282 0.11068 0.21927 0.22835 1.17432 0.81387 0.74408 0.64255 0.94255 0.86831 0.80299 -0.00996 0.20315 -0.06226 1.17435 0.81405 0.75275 0.50529 0.92216 0.80167 0.90599 0.14025 0.20938 -0.03440 1.17432 0.81391 0.74541 0.63790 0.82626 0.85158 0.93639 -0.03434 0.19384 0.02022 0.51465 0.28579 0.51367 0.29622 0.50839 0.21570 0.51736 0.28802 0.51384 0.28671 0.50198 0.21428 0.50564 0.23451 0.51525 0.27900 0.51509 0.29275 0.51517 0.29141 0.51599 0.28247 0.51436 0.29088 0.51647 0.28310 0.50365 0.23598 0.50695 0.24872 0.50476 0.21099 0.50682 0.23455 0.51657 0.29066 0.44732 0.14561 0.51071 0.23636 0.51315 0.28280 0.48838 0.16471 0.51004 0.24753 0.51554 0.26803 0.51203 0.24789 0.50589 0.19491 0.51829 0.23612 0.51367 0.23074 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 49 50 51 52 53 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.033763 0.037185 1.229365 -0.723315 -0.646000 -0.463295 -0.345707 0.046774 -0.448853 -0.432771 -0.839394 -0.412562 -0.413397 -0.387457 -0.793596 -0.039973 -0.439611 -0.218805 0.554452 -0.747850 -0.335677 -0.478632 -0.119591 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-0.33515 -0.33003 -0.32691 -0.32530 -0.32222 -0.31580 -0.30712 -0.30180 -0.29439 -0.29288 -0.29155 -0.28868 -0.28392 -0.26919 -0.26472 -0.26286 -0.25684 -0.25365 -0.24429 -0.23904 -0.22575 -0.21337 -0.20118 -0.20003 -0.06270 -0.05947 -0.04543 -0.00355 0.00910 0.01279 0.02026 0.03780 0.05773 0.06585 0.06749 0.07239 0.07794 0.09075 0.09220 0.09419 0.10001 0.10447 0.11039 0.11479 0.11744 0.12275 0.12734 0.12986 0.13327 0.13524 0.14055 0.14222 0.14428 0.15035 0.15305 0.15577 0.15910 0.16653 0.17260 0.17595 0.17857 0.18048 0.18574 0.18896 0.19573 0.19773 0.20119 0.20168 0.20723 0.21291 0.21399 0.21704 0.22705 0.22946 0.23558 0.24123 0.24311 0.25101 0.25904 0.26410 0.27295 0.27936 0.28615 0.28871 0.29853 0.30733 0.30967 0.31271 0.32071 0.32258 0.32380 0.32654 0.33735 0.33800 0.34320 0.34872 0.35273 0.35767 0.36558 0.36835 0.37293 0.37530 0.37705 0.38522 0.38951 0.39504 0.39777 0.40909 0.41211 0.42254 0.43287 0.43581 0.44597 0.44915 0.45613 0.47280 0.47588 0.48289 0.48438 0.49589 0.50136 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0.31012 0.45459 0.15199 0.50600 0.23044 0.51522 0.27815 0.48470 0.17188 0.50797 0.24979 0.51056 0.27922 0.50964 0.25382 0.50518 0.19115 0.51444 0.24315 0.51095 0.23144 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 49 50 51 52 53 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.009486 -0.007571 1.175088 -0.696490 -0.649913 -0.467241 -0.360009 0.050416 -0.437438 -0.422792 -0.844058 -0.404720 -0.404269 -0.383109 -0.766985 -0.033383 -0.424995 -0.209833 0.523044 -0.725822 -0.335532 -0.464650 -0.083180 -0.190990 -0.117418 0.199662 0.177084 0.281485 0.189791 0.194461 0.296368 0.254292 0.203775 0.191478 0.190695 0.198257 0.189323 0.198674 0.259435 0.235052 0.290982 0.262371 0.178425 0.393420 0.263569 0.206635 0.343422 0.242235 0.210223 0.236543 0.303668 0.242409 0.257605 0.00000 1.95154520e-01 -4.30043953e-01 -3.76794230e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4960 -1.0931 -9.5772 9.6521 -176.7068 -175.4456 -175.1975 -8.0873 9.5393 -6.6681 -0.9235 0.3377 0.5858 -8.0873 9.5393 -6.6681 214.0920 15.4841 -160.3993 22.0496 -1.4291 -144.0368 21.7137 7.1599 -64.2541 -11.7716 -21690.1688 -2277.4991 -2495.6409 225.5059 639.7670 296.4283 -19.7805 85.1617 34.2980 -4162.4863 -4065.0682 -778.1240 -4.3782 7.2768 114.4761 0 -2242.957483 9.178E-9 1.289E-5 -0.6865912,0.2510371,0.4355541,-6.0126878,7.0922303,-4.9575425 C01 [X(C18H28Cl2N1O3P1)] 0.1951545 -0.430044 -3.7679423 @ 0.000007579 -0.000014735 0.000013585 -0.000014700 -0.000006527 0.000004631 -0.000027481 -0.000009198 -0.000005411 -0.000001600 0.000026066 0.000029397 -0.000014850 -0.000010733 0.000045237 0.000009887 -0.000030589 0.000011837 0.000031940 -0.000011477 0.000012317 0.000011710 -0.000002083 0.000018760 -0.000010136 0.000009196 -0.000019282 0.000004488 0.000008528 -0.000017120 0.000002360 0.000012775 -0.000031459 -0.000006973 -0.000001708 0.000016034 0.000011340 0.000001488 0.000017717 0.000006829 -0.000003639 -0.000025884 0.000033238 0.000007419 0.000007040 0.000011150 0.000011848 -0.000030435 -0.000014685 0.000009729 0.000044170 -0.000047273 -0.000008830 -0.000032926 -0.000010992 -0.000001245 -0.000033271 0.000003239 0.000002112 0.000007642 0.000015403 -0.000020601 0.000016408 0.000017884 0.000005047 0.000001917 -0.000001357 0.000000395 -0.000009266 -0.000021309 -0.000001894 0.000004742 0.000003622 -0.000006737 -0.000013907 0.000003462 0.000005724 -0.000004621 0.000002198 -0.000000952 0.000003453 -0.000002060 -0.000000078 -0.000001202 -0.000002385 0.000004224 0.000003604 0.000001106 0.000009136 0.000005197 0.000003074 -0.000018690 0.000005970 -0.000020946 -0.000002109 0.000001396 -0.000002326 0.000000601 -0.000001310 -0.000001989 0.000000375 -0.000009772 -0.000002414 0.000004744 -0.000004727 -0.000001514 0.000005968 -0.000004008 0.000001601 0.000002692 0.000003822 0.000004722 0.000000572 -0.000003452 -0.000001217 -0.000005045 -0.000006643 0.000003427 -0.000003725 0.000007909 -0.000004640 0.000008431 0.000006302 0.000000498 -0.000010114 -0.000003848 -0.000002241 0.000012394 -0.000003403 -0.000001869 0.000007003 -0.000016282 0.000005891 -0.000002354 -0.000007554 0.000005561 -0.000000561 0.000001656 0.000001641 0.000006135 0.000013568 0.000004693 0.000001477 -0.000006338 0.000004181 0.000006372 -0.000003813 0.000000584 0.000002994 -0.000005712 -0.000001930 0.000006170 -0.000002579 0.000001087 -0.000002107 -0.000000760 0.000002491 -0.000003888 0.000000676 380.07726099999974 AuxInfo=1/0/N:20,14,12,13,9,10,22,24,21,17,11,15,18,8,19,16,25,23,2,1,7,6,4,5,3/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,15.3,17.3,18.3,24.1,25.4/rA:53ClClP4OO1ONCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s8;s3s8;s9;s10;s12s13;s3;s6s15;s7s16;s7;s18;s18;s19;s19;s1s21;s22;s2s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s4;s7;s18;s6;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000197584 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H28Cl2NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.07726099999974 0 1 AuxInfo=1/0/N:20,14,12,13,9,10,22,24,21,17,11,15,18,8,19,16,25,23,2,1,7,6,4,5,3/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,15.3,17.3,18.3,24.1,25.4/rA:53ClClP4OO1ONCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s8;s3s8;s9;s10;s12s13;s3;s6s15;s7s16;s7;s18;s18;s19;s19;s1s21;s22;s2s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s4;s7;s18;s6;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18796.inp" -scrdir="/scratch/" chk=000197584-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 000197584 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 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000265 0.000068 0.070767 0.023479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.593731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2615.1362691970 330 748 330 108 108 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 53 53 53 1.00e+00 60 F C18H28Cl2NO3P 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 0 0 0 0 0 380.07726099999974 AuxInfo=1/0/N:20,14,12,13,9,10,22,24,21,17,11,15,18,8,19,16,25,23,2,1,7,6,4,5,3/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,15.3,17.3,18.3,24.1,25.4/rA:53ClClP4OO1ONCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s8;s3s8;s9;s10;s12s13;s3;s6s15;s7s16;s7;s18;s18;s19;s19;s1s21;s22;s2s23s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s4;s7;s18;s6;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2961998 0.0550953 0.0543469 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= 23871 NPrTT= 116046 LenC2= 17784 LenP2D= 51794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.37D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 289 290 291 291 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2242.21032672652 -2241.45486768136 0.755459045158 -2242.23701145027 -0.782143768913 -2241.59860937666 0.638402073614 -2242.90601059967 -1.307401223005 -2242.88989664163 0.016113958032 -2242.94954357303 -0.059646931393 -2242.95667567813 -0.007132105098 -2242.95731422974 -0.000638551617 -2242.95734885016 -0.000034620418 -2242.95735472494 -0.000005874778 -2242.95740913866 -0.000054413721 -2242.95740800590 0.000001132759 -2242.95740943907 -0.000001433174 -2242.95741559887 -0.000006159794 -2242.95741575389 -0.000000155022 -2242.95741576192 -0.000000008032 -2242.95741576213 -0.000000000206 -2242.95741576208 0.000000000048 -2242.95741576209 -0.000000000006 -2242.95741576 20 2.234318898443e+03 -1.051488731495e+04 3.422474731550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 610000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.82D+02 8.64D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.01D+02 3.07D+00. 159 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 5.58D-01 1.20D-01. 159 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 3.11D-04 1.78D-03. 91 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 7.42D-08 3.38D-05. 10 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 8.69D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.89D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 739 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.184 -1.585 246.785 21.552 -18.617 202.793 459.009 -13.579 480.671 29.374 -46.332 338.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7825.200S Wed Nov 8 21:11:21 2017 -100.71261 -100.70983 -76.45001 -18.79570 -18.75925 -18.71329 -14.00959 -9.98286 -9.98251 -9.98046 -9.96045 -9.94840 -9.93593 -9.93523 -9.92932 -9.92888 -9.92771 -9.91516 -9.90993 -9.90783 -9.89337 -9.88976 -9.88462 -9.88160 -9.87627 -9.19153 -9.18875 -7.01762 -7.01486 -7.00351 -7.00290 -7.00076 -7.00006 -6.42308 -4.64059 -4.63854 -4.63757 -0.96057 -0.91824 -0.85670 -0.84844 -0.83512 -0.78165 -0.77489 -0.75584 -0.73540 -0.70764 -0.69764 -0.68798 -0.66931 -0.66168 -0.64331 -0.62467 -0.58919 -0.57299 -0.56807 -0.54299 -0.54019 -0.53245 -0.50842 -0.49186 -0.47773 -0.47395 -0.46268 -0.45718 -0.43803 -0.42804 -0.42411 -0.41905 -0.41627 -0.41049 -0.40616 -0.39866 -0.39772 -0.38987 -0.38383 -0.37976 -0.37687 -0.36781 -0.36530 -0.35855 -0.34971 -0.34463 -0.33910 -0.33515 -0.33003 -0.32691 -0.32530 -0.32223 -0.31580 -0.30713 -0.30180 -0.29439 -0.29288 -0.29155 -0.28868 -0.28393 -0.26919 -0.26472 -0.26286 -0.25684 -0.25365 -0.24428 -0.23904 -0.22575 -0.21337 -0.20119 -0.20002 -0.06270 -0.05947 -0.04543 -0.00354 0.00909 0.01279 0.02024 0.03779 0.05773 0.06586 0.06749 0.07239 0.07795 0.09075 0.09221 0.09419 0.10001 0.10447 0.11039 0.11479 0.11745 0.12275 0.12734 0.12986 0.13328 0.13524 0.14055 0.14223 0.14428 0.15035 0.15305 0.15577 0.15910 0.16653 0.17260 0.17594 0.17857 0.18048 0.18573 0.18897 0.19573 0.19773 0.20120 0.20168 0.20724 0.21291 0.21399 0.21704 0.22705 0.22946 0.23558 0.24123 0.24311 0.25101 0.25905 0.26412 0.27295 0.27939 0.28615 0.28871 0.29853 0.30732 0.30967 0.31271 0.32072 0.32259 0.32380 0.32653 0.33737 0.33799 0.34322 0.34873 0.35274 0.35765 0.36558 0.36837 0.37291 0.37533 0.37708 0.38525 0.38956 0.39504 0.39777 0.40911 0.41211 0.42254 0.43287 0.43582 0.44595 0.44917 0.45613 0.47280 0.47590 0.48291 0.48438 0.49591 0.50137 0.50567 0.51183 0.51443 0.51741 0.52324 0.55059 0.55633 0.55891 0.58200 0.59641 0.60400 0.61812 0.62661 0.62930 0.64517 0.65001 0.66055 0.67111 0.68829 0.69653 0.71242 0.71568 0.72050 0.72667 0.73986 0.74504 0.75539 0.76733 0.77454 0.79425 0.80729 0.82522 0.83113 0.84122 0.84699 0.86290 0.87122 0.88318 0.88878 0.90064 0.92583 0.93256 0.94195 0.94493 0.94750 0.96165 0.96973 0.97645 0.98214 0.99163 0.99780 1.01756 1.02566 1.03357 1.04136 1.05694 1.06075 1.06802 1.08009 1.10023 1.10696 1.10970 1.11378 1.12703 1.12883 1.15160 1.15405 1.16489 1.17216 1.17944 1.19179 1.19657 1.20472 1.24418 1.25217 1.27535 1.29549 1.32398 1.34188 1.37506 1.39263 1.42904 1.44518 1.45939 1.49605 1.53173 1.62921 1.68431 4.70832 4.79270 4.84705 5.85124 5.85403 5.88760 5.89414 5.91624 5.95211 6.33800 8.74373 8.90317 22.27113 22.46971 22.47441 22.50163 22.55063 22.58156 22.58344 22.59537 22.60858 22.62215 22.63202 22.65056 22.65253 22.67335 22.68564 22.68866 22.70017 22.76782 31.49976 41.45209 41.49208 41.54749 166.71578 217.63907 217.81613 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 49 50 51 52 53 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.009430 -0.007518 1.174938 -0.696517 -0.649824 -0.467249 -0.359848 0.050479 -0.437444 -0.422698 -0.844036 -0.404463 -0.404091 -0.383341 -0.766899 -0.033300 -0.425133 -0.210086 0.523062 -0.725788 -0.335347 -0.464668 -0.083256 -0.190932 -0.117577 0.199628 0.177047 0.281480 0.189771 0.194422 0.296359 0.254290 0.203743 0.191399 0.190624 0.198237 0.189343 0.198681 0.259396 0.235029 0.290956 0.262390 0.178453 0.393406 0.263548 0.206666 0.343422 0.242255 0.210230 0.236562 0.303612 0.242416 0.257602 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 21 22 23 24 25 Cl Cl P O O O N C C C C C C C C C C C C C C C C C C -0.009430 -0.007518 1.174938 -0.303111 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.5873 -3.2093 17.0697 20.8042 23.8299 53.4534 54.8728 73.4656 88.6375 108.5010 124.3107 129.9420 143.3491 161.3013 175.8938 179.9674 185.5887 208.8624 217.1695 224.6170 231.5830 242.2663 246.1351 264.4502 293.0595 309.2487 314.0334 319.4715 343.8785 365.5000 380.1753 400.3245 417.7922 420.7878 425.3368 430.4377 439.3834 449.6110 461.2193 504.0779 530.0399 546.1011 594.6858 615.3391 649.9083 654.8680 663.5522 671.4767 703.7476 712.8914 731.1226 767.3342 780.0110 797.8702 817.8129 819.7564 823.5303 845.3434 883.2132 886.9045 899.1625 921.0848 922.7809 933.8079 946.0145 955.6299 962.3035 996.1096 1005.7436 1011.1971 1031.3116 1051.9272 1053.1559 1063.6441 1074.7486 1084.0711 1088.2585 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