Gaussian 16 GINC-HER2-W108 THABETS TS1 guess1 ES64L-G16RevA.03 3-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 58 58 89 89 736 (5D, 7F) 6-311++G(d,p) 168 168 C1[X(C16H36N2O4)] C1[X(C16H36N2O4)] RwB97XD 6-311++G(d,p) FTS #p opt(ts,calcfc,noeigentest) wb97xd/6-311++g(d,p) 284.1821999999999 0 1 AuxInfo=1/0/N:29,42,6,10,16,26,39,23,36,20,1,14,4,33,5,15,3,2;55,52,49,46/E:(3,4);/CRV:15.1;4.4/rA:58COOCO1CHHHCHHHCOCHHHCHHCHHCHHCHHHNHHCHHCHHCHHHN4HHCHHCHHCHHH/rB:;s1;s2s3;s4;s1;s6;s6;s6;s1;s10;s10;s10;s1s2;s4;s14;s16;s16;s16;s15;s20;s20;s20;s23;s23;s23;s26;s26;s26;s29;s29;s29;s14;;s33;s33;s36;s36;s36;s39;s39;s39;s42;s42;s42;s34;s46;s46;s46;s49;s49;s49;s52;s52;s52;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/g16 Output=saddle2a.log chk=saddle2a.chk nprocshared=8 #p opt(ts,calcfc,noeigentest) wb97xd/6-311++g(d,p) 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS1 guess 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 12 16 16 12 16 12 1 1 1 12 1 1 1 12 16 12 1 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 14 1 1 12 1 1 12 1 1 12 1 1 1 14 1 1 12 1 1 12 1 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 1 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2 1 1 0 1 1 0 1 1 0 1 1 1 2 1 1 0 1 1 0 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/l101.exe) Berny optimization. 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 R55 R56 R57 1 1 1 1 2 2 3 4 4 6 6 6 10 10 10 14 14 15 16 16 16 20 20 20 23 23 23 26 26 26 29 29 29 33 33 34 36 36 36 39 39 39 42 42 42 46 46 46 49 49 49 52 52 52 55 55 55 3 6 10 14 14 34 4 5 15 7 8 9 11 12 13 16 33 20 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 35 36 46 37 38 39 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 1.4321 1.5255 1.5233 1.586 1.3781 1.4426 1.3892 1.2491 1.3823 1.0973 1.0967 1.0952 1.0959 1.0961 1.098 1.5445 1.4708 1.4274 1.1018 1.0944 1.0905 1.105 1.1011 1.5312 1.1076 1.1067 1.5313 1.1071 1.1061 1.5291 1.0949 1.0959 1.0962 1.0194 1.4737 1.1445 1.1109 1.1115 1.5422 1.1047 1.1083 1.5268 1.0969 1.0947 1.0949 1.0159 1.0813 1.4942 1.1165 1.1121 1.5341 1.11 1.1068 1.5257 1.0973 1.0972 1.0959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A102 A103 A104 A105 A106 3 3 3 6 6 10 14 1 3 3 5 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 2 2 16 4 14 14 14 17 17 18 15 15 15 21 21 22 20 20 20 24 24 25 23 23 23 27 27 28 26 26 26 30 30 31 14 14 35 2 33 33 33 37 37 38 36 36 36 40 40 41 39 39 39 43 43 44 34 34 34 47 47 48 46 46 46 50 50 51 49 49 49 53 53 54 52 52 52 56 56 57 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 15 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 33 33 33 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 55 55 55 6 10 14 10 14 14 34 4 5 15 15 7 8 9 8 9 9 11 12 13 12 13 13 2 16 33 16 33 33 20 17 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 35 36 36 46 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 107.4061 105.1228 103.3894 111.4361 114.6309 113.835 128.4295 113.1237 121.2425 106.2181 120.7476 110.6624 110.6666 111.108 106.2346 109.4986 108.5287 110.3811 111.2319 111.3635 108.4669 108.7128 106.55 103.4365 111.7417 111.8355 106.755 113.887 109.0327 114.2678 109.0952 110.4216 112.5053 106.1332 108.9743 109.499 109.2436 108.771 103.626 109.843 112.5592 112.5354 109.4935 109.7626 110.2385 105.3947 110.867 110.9727 110.082 110.1642 110.7159 106.0227 109.8356 109.9152 111.3523 111.4263 111.3683 107.5502 107.4971 107.4358 111.5637 116.6976 110.1164 146.584 112.2648 109.2515 108.4077 107.8031 109.8449 109.2307 110.2937 109.3076 110.3291 105.4808 110.6557 110.666 110.9433 111.7243 111.5744 107.1604 107.101 108.1101 109.4163 97.7088 113.9879 109.9765 112.4278 112.391 108.2924 109.5982 110.8446 106.8914 110.2178 110.8826 110.2535 110.8092 109.8306 105.9437 109.9005 110.0389 111.197 111.8221 112.0148 106.8663 106.9947 107.6625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 10 14 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 6 6 6 10 10 10 34 34 34 14 1 1 3 5 1 1 1 2 2 2 33 33 33 1 1 2 2 16 16 4 4 4 15 15 15 21 21 21 22 22 22 20 20 20 24 24 24 25 25 25 23 23 23 27 27 27 28 28 28 14 14 14 35 35 35 2 2 2 33 33 33 37 37 37 38 38 38 36 36 36 40 40 40 41 41 41 34 34 34 47 47 47 48 48 48 46 46 46 50 50 50 51 51 51 49 49 49 53 53 53 54 54 54 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 2 2 2 2 3 3 4 4 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 33 33 33 33 33 33 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 34 4 4 15 15 16 16 16 16 16 16 16 16 16 33 33 33 33 33 33 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 36 36 36 36 36 36 46 46 46 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 55 55 55 55 55 55 55 55 55 4 4 4 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 2 16 33 2 16 33 2 16 33 1 16 33 46 5 15 20 20 17 18 19 17 18 19 17 18 19 35 36 35 36 35 36 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 37 38 39 37 38 39 47 48 49 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 87.2637 -153.9553 -34.3103 -54.8967 62.593 -176.7648 -169.5302 -52.0404 68.6017 59.3525 176.8422 -62.5156 167.8617 -71.6835 47.0093 -76.0978 44.357 163.0499 55.4269 175.8817 -65.4254 37.9884 -76.491 160.9608 -78.5897 166.9309 44.3827 151.463 36.9836 -85.5646 96.4348 -145.553 -25.1686 -160.1675 -96.469 120.4762 157.8318 14.5544 50.5444 166.8185 -70.5115 -61.8708 54.4033 177.0733 174.68 -69.0459 53.6241 141.6138 -90.6025 -101.5636 26.2201 17.5335 145.3173 -55.6747 64.2177 -175.8556 55.8 -59.4405 178.0244 -62.1001 -177.3406 60.1243 173.1265 57.886 -64.649 -57.6416 58.9306 -179.2778 63.7692 -179.6585 -57.867 -179.4627 -62.8904 58.9011 -179.9951 -59.9147 60.0313 58.2239 178.3043 -61.7497 -58.0574 62.023 -178.0311 -77.0251 42.5085 161.4506 51.4604 170.994 -70.0638 -80.3807 34.0285 152.7773 61.7529 -53.7839 -175.6941 -61.2474 -176.7841 61.3057 -179.2919 65.1713 -56.7389 -179.8056 -60.2963 60.8594 -57.4652 62.0442 -176.8001 59.0903 178.5996 -60.2447 -56.2405 60.0256 -177.2608 178.4995 -65.2344 57.4792 53.7653 170.0314 -67.255 58.3003 -58.6657 179.5493 -61.5758 -178.5418 59.6732 -179.7342 63.2998 -58.4852 179.9552 -60.6711 60.2885 -58.584 60.7897 -178.2507 57.7114 177.0851 -61.9553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 758 A 736 A 1116 758 2151.7380876802 58 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 2.00D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Berny optimization. saddle point Step number 24 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05083 0.00130 0.00194 0.00227 0.00236 0.00247 0.00261 0.00300 0.00307 0.00309 0.00337 0.00376 0.00435 0.00474 0.00573 0.01006 0.01202 0.01521 0.01767 0.02186 0.02748 0.03217 0.03265 0.03356 0.03452 0.03485 0.03549 0.03869 0.03938 0.03941 0.03953 0.03981 0.04005 0.04162 0.04353 0.04416 0.04480 0.04490 0.04515 0.04530 0.04551 0.04577 0.04586 0.04597 0.04619 0.04646 0.04695 0.04703 0.05222 0.05526 0.06308 0.06405 0.06536 0.06618 0.06652 0.06882 0.07019 0.07241 0.07582 0.07847 0.08143 0.09019 0.09298 0.09622 0.09643 0.09863 0.10160 0.10503 0.11236 0.11437 0.11608 0.11770 0.11854 0.11960 0.12083 0.12098 0.12118 0.12262 0.12900 0.13218 0.13638 0.13667 0.13717 0.13726 0.13928 0.13932 0.14292 0.14734 0.14991 0.15437 0.15546 0.15773 0.15833 0.15973 0.16887 0.17279 0.18358 0.19125 0.19665 0.20732 0.21765 0.23115 0.23300 0.23716 0.24367 0.24530 0.25684 0.25971 0.26739 0.27031 0.27339 0.27615 0.27757 0.28106 0.28988 0.29201 0.29547 0.29682 0.29804 0.29889 0.30426 0.30532 0.30695 0.30724 0.30794 0.30912 0.30935 0.30958 0.31395 0.31427 0.31610 0.31936 0.31959 0.32677 0.32725 0.32823 0.32864 0.33135 0.33145 0.33161 0.33205 0.33350 0.33386 0.33407 0.33422 0.33427 0.33502 0.33722 0.33890 0.33973 0.34019 0.34122 0.34132 0.34181 0.34814 0.35528 0.36040 0.36656 0.41426 0.42999 0.43847 0.45476 0.46923 0.60779 0.64991 0.78987 1.09697 3.00153 1.350693224e-09 -3.76315225e-08 Linear search 1 2 0.00029667 0.00000010 0.00000006 0.00000000 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 R55 R56 R57 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 A102 A103 A104 A105 A106 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 2.70522 2.88955 2.87132 2.95921 2.63520 2.90264 2.59682 2.36712 2.57967 2.05968 2.06389 2.06431 2.06578 2.06438 2.05977 2.89648 2.76988 2.67257 2.05979 2.06647 2.06604 2.06984 2.07801 2.86457 2.06981 2.07004 2.88534 2.07217 2.07306 2.88410 2.06562 2.06773 2.06750 1.91220 2.74295 2.04433 2.08743 2.06194 2.87833 2.07252 2.06771 2.88378 2.06437 2.06945 2.06951 1.91893 2.01309 2.78526 2.06346 2.06620 2.87424 2.06885 2.07241 2.88305 2.06270 2.06640 2.06717 1.90939 1.87013 1.79471 1.91243 1.98086 1.98853 2.31811 1.99979 2.11949 1.85654 2.09111 1.93849 1.89833 1.93005 1.87238 1.92207 1.90110 1.90716 1.92414 1.94122 1.89640 1.90665 1.88761 1.80063 1.94801 1.94834 1.90251 1.99010 1.87493 2.01463 1.92143 1.88392 1.95631 1.88525 1.90944 1.90596 1.91926 1.90272 1.88792 1.89176 1.94054 1.92145 1.89856 1.90086 1.95908 1.86394 1.91941 1.91937 1.90946 1.90907 1.96679 1.85536 1.91053 1.90929 1.94621 1.93653 1.93594 1.88254 1.88218 1.87776 1.89832 2.07218 1.89577 2.59763 1.96344 1.90444 1.94068 1.86380 1.89693 1.89174 1.90964 1.89672 1.95460 1.85883 1.91403 1.92744 1.94626 1.94101 1.93670 1.87780 1.87779 1.88132 1.92744 1.64821 2.00692 1.93035 1.96271 1.96583 1.86121 1.89569 1.95656 1.87733 1.92666 1.94285 1.90051 1.90939 1.94902 1.86544 1.92149 1.91603 1.93669 1.93723 1.94141 1.88104 1.88200 1.88302 1.40740 -2.80388 -0.70287 -1.01114 1.04563 3.13253 -3.05659 -0.99982 1.08709 0.98187 3.03863 -1.15764 2.99247 -1.20766 0.88610 -1.22077 0.86228 2.95604 1.01972 3.10277 -1.08665 0.73249 -1.30781 2.87679 -1.32811 2.91477 0.81619 2.74996 0.70967 -1.38892 1.64445 -2.56652 -0.47178 -2.39616 -1.62819 2.17842 3.06698 0.57740 0.87782 2.93179 -1.25178 -1.09973 0.95424 3.05386 3.01898 -1.21023 0.88938 2.46235 -1.64260 -1.78877 0.38946 0.32140 2.49963 -1.02301 1.04872 3.13797 1.02655 -0.99887 -3.12852 -1.08247 -3.10789 1.04564 3.10398 1.07856 -1.05110 -1.01000 1.01578 -3.13963 1.10619 3.13197 -1.02344 -3.12908 -1.10330 1.02447 -3.13975 -1.04078 1.04532 1.01441 3.11338 -1.08371 -1.01210 1.08687 -3.11021 -1.09913 0.96596 3.05170 1.08034 -3.13775 -1.05202 -1.76006 0.22828 2.27933 1.01548 -1.00763 3.14152 -1.15497 3.10511 0.97107 3.10877 1.08567 -1.04838 3.13642 -1.05073 1.04333 -1.02324 1.07279 -3.11634 1.02000 3.11604 -1.07309 -0.94413 1.07448 -3.05457 3.11296 -1.15162 1.00251 0.91751 2.93612 -1.19293 0.99027 -1.04272 3.11578 -1.08193 -3.11493 1.04357 3.11767 1.08468 -1.04001 3.13883 -1.05317 1.04366 -1.03100 1.06019 -3.12617 1.01798 3.10917 -1.07719 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00000 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-0.00023 -0.00023 -0.00024 -0.00023 -0.00023 -0.00024 -0.00023 -0.00016 -0.00017 -0.00018 -0.00024 -0.00024 -0.00025 0.00018 0.00017 0.00016 -0.00056 -0.00054 -0.00053 -0.00056 -0.00054 -0.00054 -0.00057 -0.00055 -0.00054 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00004 -0.00003 -0.00002 -0.00029 -0.00030 -0.00030 -0.00031 -0.00031 -0.00032 -0.00032 -0.00033 -0.00033 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 2.70522 2.88955 2.87131 2.95921 2.63521 2.90257 2.59680 2.36712 2.57966 2.05969 2.06389 2.06431 2.06578 2.06438 2.05977 2.89648 2.76988 2.67257 2.05979 2.06647 2.06604 2.06984 2.07801 2.86457 2.06981 2.07004 2.88534 2.07217 2.07306 2.88410 2.06562 2.06773 2.06750 1.91221 2.74295 2.04436 2.08744 2.06193 2.87834 2.07252 2.06771 2.88378 2.06437 2.06944 2.06951 1.91893 2.01311 2.78526 2.06347 2.06619 2.87424 2.06885 2.07241 2.88305 2.06270 2.06640 2.06717 1.90942 1.87011 1.79469 1.91242 1.98085 1.98855 2.31811 1.99979 2.11948 1.85655 2.09112 1.93850 1.89833 1.93004 1.87238 1.92207 1.90110 1.90716 1.92412 1.94123 1.89641 1.90665 1.88761 1.80063 1.94800 1.94836 1.90250 1.99012 1.87490 2.01462 1.92144 1.88391 1.95631 1.88525 1.90944 1.90596 1.91927 1.90270 1.88792 1.89176 1.94053 1.92145 1.89856 1.90086 1.95908 1.86394 1.91941 1.91937 1.90946 1.90908 1.96679 1.85536 1.91053 1.90929 1.94621 1.93653 1.93594 1.88254 1.88218 1.87776 1.89828 2.07219 1.89574 2.59766 1.96345 1.90445 1.94065 1.86379 1.89695 1.89175 1.90964 1.89671 1.95463 1.85882 1.91404 1.92743 1.94625 1.94102 1.93671 1.87781 1.87778 1.88132 1.92746 1.64821 2.00687 1.93034 1.96275 1.96583 1.86119 1.89570 1.95657 1.87733 1.92667 1.94283 1.90052 1.90938 1.94902 1.86544 1.92148 1.91603 1.93669 1.93723 1.94140 1.88105 1.88200 1.88302 1.40733 -2.80395 -0.70294 -1.01111 1.04567 3.13256 -3.05655 -0.99978 1.08712 0.98189 3.03866 -1.15763 2.99282 -1.20731 0.88645 -1.22041 0.86265 2.95641 1.02009 3.10315 -1.08628 0.73255 -1.30774 2.87688 -1.32808 2.91482 0.81626 2.75000 0.70971 -1.38885 1.64432 -2.56666 -0.47194 -2.39611 -1.62816 2.17844 3.06701 0.57743 0.87777 2.93173 -1.25184 -1.09977 0.95419 3.05380 3.01893 -1.21030 0.88932 2.46252 -1.64250 -1.78858 0.38959 0.32159 2.49975 -1.02290 1.04883 3.13807 1.02646 -0.99896 -3.12862 -1.08258 -3.10800 1.04553 3.10386 1.07844 -1.05121 -1.01042 1.01536 -3.14005 1.10577 3.13155 -1.02387 -3.12951 -1.10372 1.02405 -3.13998 -1.04102 1.04509 1.01417 3.11314 -1.08394 -1.01233 1.08663 -3.11045 -1.09930 0.96579 3.05152 1.08010 -3.13799 -1.05226 -1.75987 0.22845 2.27948 1.01492 -1.00816 3.14098 -1.15553 3.10457 0.97053 3.10821 1.08512 -1.04892 3.13638 -1.05076 1.04331 -1.02327 1.07277 -3.11634 1.01996 3.11600 -1.07311 -0.94442 1.07418 -3.05488 3.11265 -1.15194 1.00219 0.91719 2.93579 -1.19327 0.99026 -1.04274 3.11577 -1.08194 -3.11494 1.04357 3.11766 1.08467 -1.04001 3.13872 -1.05327 1.04355 -1.03109 1.06010 -3.12626 1.01788 3.10908 -1.07729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.001502 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.814041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 2 3 4 4 6 6 6 10 10 10 14 14 15 16 16 16 20 20 20 23 23 23 26 26 26 29 29 29 33 33 34 36 36 36 39 39 39 42 42 42 46 46 46 49 49 49 52 52 52 55 55 55 3 6 10 14 14 34 4 5 15 7 8 9 11 12 13 16 33 20 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 35 36 46 37 38 39 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 1.4315 1.5291 1.5194 1.5659 1.3945 1.536 1.3742 1.2526 1.3651 1.0899 1.0922 1.0924 1.0932 1.0924 1.09 1.5328 1.4658 1.4143 1.09 1.0935 1.0933 1.0953 1.0996 1.5159 1.0953 1.0954 1.5269 1.0965 1.097 1.5262 1.0931 1.0942 1.0941 1.0119 1.4515 1.0818 1.1046 1.0911 1.5231 1.0967 1.0942 1.526 1.0924 1.0951 1.0951 1.0155 1.0653 1.4739 1.0919 1.0934 1.521 1.0948 1.0967 1.5256 1.0915 1.0935 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|-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 A102 A103 A104 A105 A106 3 3 3 6 6 10 14 1 3 3 5 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 2 2 16 4 14 14 14 17 17 18 15 15 15 21 21 22 20 20 20 24 24 25 23 23 23 27 27 28 26 26 26 30 30 31 14 14 35 2 33 33 33 37 37 38 36 36 36 40 40 41 39 39 39 43 43 44 34 34 34 47 47 48 46 46 46 50 50 51 49 49 49 53 53 54 52 52 52 56 56 57 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 15 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 33 33 33 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 55 55 55 6 10 14 10 14 14 34 4 5 15 15 7 8 9 8 9 9 11 12 13 12 13 13 2 16 33 16 33 33 20 17 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 35 36 36 46 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 109.4001 107.1507 102.8293 109.5739 113.4947 113.9345 132.818 114.5798 121.4378 106.3719 119.8119 111.0672 108.7661 110.5839 107.2795 110.1264 108.9252 109.2724 110.2453 111.2237 108.6559 109.243 108.152 103.1685 111.6125 111.6319 109.0057 114.0241 107.4253 115.43 110.0898 107.9406 112.0881 108.017 109.4027 109.2037 109.9652 109.0176 108.1699 108.3897 111.1847 110.0911 108.7796 108.9112 112.2468 106.7961 109.9742 109.9717 109.4043 109.3818 112.6887 106.3045 109.4652 109.3944 111.5098 110.955 110.921 107.8615 107.8412 107.5876 108.7657 118.727 108.6199 148.8332 112.4967 109.1166 111.1929 106.788 108.6862 108.3889 109.4145 108.674 111.9905 106.5031 109.6657 110.4342 111.5122 111.2118 110.9649 107.5902 107.5894 107.7914 110.4341 94.4354 114.9879 110.6008 112.455 112.6337 106.6393 108.6152 112.1027 107.5629 110.3894 111.317 108.8914 109.3997 111.6704 106.8819 110.093 109.7804 110.964 110.9952 111.2344 107.7759 107.8307 107.8891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 14 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 6 6 6 10 10 10 34 34 34 14 1 1 3 5 1 1 1 2 2 2 33 33 33 1 1 2 2 16 16 4 4 4 15 15 15 21 21 21 22 22 22 20 20 20 24 24 24 25 25 25 23 23 23 27 27 27 28 28 28 14 14 14 35 35 35 2 2 2 33 33 33 37 37 37 38 38 38 36 36 36 40 40 40 41 41 41 34 34 34 47 47 47 48 48 48 46 46 46 50 50 50 51 51 51 49 49 49 53 53 53 54 54 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 2 2 2 2 3 3 4 4 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 33 33 33 33 33 33 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 34 4 4 15 15 16 16 16 16 16 16 16 16 16 33 33 33 33 33 33 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 36 36 36 36 36 36 46 46 46 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 52 52 52 55 55 55 55 55 55 55 55 4 4 4 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 2 16 33 2 16 33 2 16 33 1 16 33 46 5 15 20 20 17 18 19 17 18 19 17 18 19 35 36 35 36 35 36 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 37 38 39 37 38 39 47 48 49 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 80.6379 -160.6507 -40.2715 -57.9338 59.9099 179.481 -175.1294 -57.2857 62.2854 56.257 174.1007 -66.3281 171.4559 -69.1937 50.7698 -69.9452 49.4052 169.3687 58.4254 177.7758 -62.2607 41.9687 -74.9318 164.828 -76.0953 167.0042 46.764 157.5614 40.6609 -79.5793 94.22 -147.0507 -27.0311 -137.2896 -93.2885 124.8141 175.7249 33.0828 50.2956 167.9793 -71.7215 -63.0097 54.6739 174.9732 172.975 -69.3413 50.9579 141.0823 -94.114 -102.489 22.3146 18.4149 143.2185 -58.614 60.0873 179.7924 58.8172 -57.2308 -179.251 -62.021 -178.069 59.9108 177.8447 61.7967 -60.2235 -57.8686 58.2 -179.8875 63.38 179.4487 -58.6388 -179.2831 -63.2145 58.698 -179.8943 -59.6323 59.8926 58.1212 178.3833 -62.0919 -57.9889 62.2731 -178.202 -62.9758 55.3454 174.8494 61.8988 -179.7801 -60.2761 -100.8438 13.0793 130.5959 58.1829 -57.7327 179.9956 -66.1748 177.9096 55.638 178.1197 62.2041 -60.0676 179.7038 -60.2023 59.7782 -58.6276 61.4664 -178.5532 58.4418 178.5357 -61.4838 -54.0945 61.563 -175.0142 178.3594 -65.9831 57.4396 52.5697 168.2272 -68.35 56.7384 -59.7437 178.5208 -61.9902 -178.4722 59.7922 178.6295 62.1475 -59.5881 179.8417 -60.3419 59.7973 -59.0717 60.7446 -179.1161 58.3262 178.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0522954320 C16H36N2O4 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 0 0 0 0 0 284.1821999999999 AuxInfo=1/0/N:29,42,6,10,16,26,39,23,36,20,1,14,4,33,5,15,3,2;55,52,49,46/E:(3,4);/CRV:15.1;4.4/rA:58COOCO1CHHHCHHHCOCHHHCHHCHHCHHCHHHNHHCHHCHHCHHHN4HHCHHCHHCHHH/rB:;s1;s2s3;s4;s1;s6;s6;s6;s1;s10;s10;s10;s1s2;s4;s14;s16;s16;s16;s15;s20;s20;s20;s23;s23;s23;s26;s26;s26;s29;s29;s29;s14;;s33;s33;s36;s36;s36;s39;s39;s39;s42;s42;s42;s34;s46;s46;s46;s49;s49;s49;s52;s52;s52;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3004734 0.1665867 0.1259750 -19.23706 -19.23053 -19.20667 -19.17374 -14.49697 -14.41216 -10.43974 -10.35456 -10.35010 -10.32712 -10.31524 -10.31473 -10.31273 -10.29596 -10.28495 -10.27946 -10.27535 -10.26861 -10.26460 -10.25534 -10.25365 -10.25128 -1.19684 -1.11406 -1.08688 -1.07109 -1.04969 -0.98306 -0.90589 -0.89083 -0.88258 -0.86536 -0.81656 -0.81213 -0.79872 -0.77134 -0.75556 -0.73204 -0.72109 -0.69943 -0.68680 -0.67315 -0.66627 -0.64940 -0.63675 -0.61956 -0.59261 -0.58903 -0.57465 -0.57106 -0.56405 -0.54945 -0.54796 -0.53590 -0.52644 -0.52284 -0.51402 -0.51184 -0.50688 -0.50247 -0.49362 -0.48555 -0.48023 -0.47315 -0.47226 -0.47012 -0.46255 -0.45887 -0.45345 -0.44870 -0.44550 -0.44314 -0.43742 -0.43511 -0.42664 -0.42516 -0.42222 -0.41509 -0.41413 -0.40263 -0.40057 -0.39662 -0.38669 -0.36420 -0.35637 -0.33644 -0.32035 -0.31486 -0.29423 0.02589 0.03633 0.04175 0.04877 0.05277 0.05450 0.05817 0.06215 0.06476 0.06954 0.07029 0.07724 0.07833 0.08187 0.08460 0.08618 0.08803 0.09252 0.09797 0.10018 0.10200 0.10549 0.10693 0.11140 0.11446 0.11887 0.12074 0.12430 0.12799 0.13271 0.13424 0.13658 0.14011 0.14253 0.14580 0.14929 0.15225 0.15660 0.15904 0.16166 0.16199 0.16503 0.16654 0.17036 0.17297 0.17407 0.17675 0.17761 0.17984 0.18190 0.18558 0.18856 0.18982 0.19139 0.19218 0.19525 0.19578 0.19815 0.20181 0.20424 0.20466 0.20633 0.20731 0.20801 0.21408 0.21507 0.21686 0.22032 0.22092 0.22274 0.22385 0.22459 0.22897 0.23011 0.23145 0.23403 0.23756 0.23903 0.24179 0.24225 0.24344 0.24566 0.24849 0.24986 0.25241 0.25398 0.25639 0.25706 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3.95065 3.95325 3.97753 3.99208 4.02076 4.21315 4.22303 4.22863 4.24410 4.27501 4.28777 4.30608 4.33336 4.33961 4.37719 4.40360 4.41024 4.44215 4.45997 4.50422 4.68140 4.80768 4.88166 4.92993 5.01206 5.28783 5.38302 5.39455 5.45125 5.45599 5.51182 5.58611 5.63670 5.74876 5.89876 5.97310 6.11411 23.91493 23.93167 23.94135 23.99182 23.99418 24.00477 24.01653 24.02558 24.04826 24.06644 24.08467 24.11431 24.11588 24.13888 24.16031 24.17120 35.69711 35.77637 50.14406 50.19498 50.22527 50.27582 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 54 55 56 57 58 C O O C O C H H H C H H H C O C H H H C H H C H H C H H C H H H N H H C H H C H H C H H H N H H C H H C H H C H H H 0.174550 -0.022919 0.149565 -0.854825 -0.279243 -0.473642 0.181804 0.210489 0.169551 -0.414144 0.208073 0.187513 0.174284 -1.303925 0.044529 -0.570078 0.240793 0.180683 0.177333 0.192989 0.205472 0.068219 -0.267235 0.177998 0.141572 -0.199247 0.146513 0.134901 -0.674647 0.156445 0.147823 0.150821 0.160758 0.653029 0.286156 -0.256742 0.170899 0.084567 -0.066447 0.137573 0.185570 -0.623562 0.196558 0.136714 0.146224 -0.498124 0.311820 0.439179 -0.334831 0.187679 0.219603 -0.286944 0.173853 0.154823 -0.644305 0.187251 0.166161 0.150524 -0.00000 3.7744 4.8966 -3.5730 7.1407 -137.0005 -129.5764 -143.7780 3.4056 2.0554 -0.3328 -0.2155 7.2085 -6.9930 3.4056 2.0554 -0.3328 4.3537 45.3606 -12.7839 14.7061 17.3403 4.6158 11.5513 -2.4498 -1.9099 1.7475 -7959.5354 -3803.9392 -1140.3137 13.5533 -73.3137 100.9654 9.9262 -14.6786 4.8642 -1965.6877 -1503.3035 -823.1844 24.0078 8.0863 -5.1322 C16H36N2O4 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 0 0 0 0 0 284.1821999999999 AuxInfo=1/0/N:29,42,6,10,16,26,39,23,36,20,4,1,14,33,5,2,15,3;55,52,49,46/E:(3,4);/CRV:11.3,15.1,16.1;4.4/rA:58CO1OC3O1CHHHCHHHCOCHHHCHHCHHCHHCHHHNHHCHHCHHCHHHN4HHCHHCHHCHHH/rB:;s1;s3;s4;s1;s6;s6;s6;s1;s10;s10;s10;s1s2;s4;s14;s16;s16;s16;s15;s20;s20;s20;s23;s23;s23;s26;s26;s26;s29;s29;s29;s14;;s33;s33;s36;s36;s36;s39;s39;s39;s42;s42;s42;s34;s46;s46;s46;s49;s49;s49;s52;s52;s52;s55;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2889777 0.1658606 0.1319451 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 745 746 746 747 MxSgAt= 58 MxSgA2= 58. 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. One-electron integral symmetry used in STVInt NBasis= 736 RedAO= T EigKep= 1.74D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 745 744 745 745 745 MxSgAt= 58 MxSgA2= 58. 1 Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. 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. 18041 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 16 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. 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= 16 NMatS0= 16 NMatT0= 0 NMatD0= 16 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 174 vectors produced by pass 0 Test12= 5.76D-14 1.00D-09 XBig12= 2.87D-01 4.85D-02. AX will form 16 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 5.76D-14 1.00D-09 XBig12= 1.73D-02 1.26D-02. 171 vectors produced by pass 2 Test12= 5.76D-14 1.00D-09 XBig12= 5.95D-04 2.34D-03. 171 vectors produced by pass 3 Test12= 5.76D-14 1.00D-09 XBig12= 6.08D-06 2.61D-04. 171 vectors produced by pass 4 Test12= 5.76D-14 1.00D-09 XBig12= 5.05D-08 1.60D-05. 171 vectors produced by pass 5 Test12= 5.76D-14 1.00D-09 XBig12= 3.66D-10 1.21D-06. 160 vectors produced by pass 6 Test12= 5.76D-14 1.00D-09 XBig12= 2.32D-12 1.03D-07. 69 vectors produced by pass 7 Test12= 5.76D-14 1.00D-09 XBig12= 1.82D-14 1.01D-08. 37 vectors produced by pass 8 Test12= 5.76D-14 1.00D-09 XBig12= 3.10D-15 2.42D-09. 37 vectors produced by pass 9 Test12= 5.76D-14 1.00D-09 XBig12= 9.04D-15 5.18D-09. 37 vectors produced by pass 10 Test12= 5.76D-14 1.00D-09 XBig12= 9.33D-15 4.95D-09. 37 vectors produced by pass 11 Test12= 5.76D-14 1.00D-09 XBig12= 1.32D-14 5.65D-09. 37 vectors produced by pass 12 Test12= 5.76D-14 1.00D-09 XBig12= 9.13D-15 4.47D-09. 37 vectors produced by pass 13 Test12= 5.76D-14 1.00D-09 XBig12= 1.46D-14 7.35D-09. 37 vectors produced by pass 14 Test12= 5.76D-14 1.00D-09 XBig12= 1.43D-14 5.05D-09. 32 vectors produced by pass 15 Test12= 5.76D-14 1.00D-09 XBig12= 9.95D-15 3.88D-09. 26 vectors produced by pass 16 Test12= 5.76D-14 1.00D-09 XBig12= 5.00D-15 3.14D-09. 26 vectors produced by pass 17 Test12= 5.76D-14 1.00D-09 XBig12= 1.06D-14 5.15D-09. 16 vectors produced by pass 18 Test12= 5.76D-14 1.00D-09 XBig12= 9.97D-15 4.40D-09. 12 vectors produced by pass 19 Test12= 5.76D-14 1.00D-09 XBig12= 1.12D-14 4.00D-09. 11 vectors produced by pass 20 Test12= 5.76D-14 1.00D-09 XBig12= 9.56D-15 3.88D-09. 11 vectors produced by pass 21 Test12= 5.76D-14 1.00D-09 XBig12= 1.38D-14 4.42D-09. 9 vectors produced by pass 22 Test12= 5.76D-14 1.00D-09 XBig12= 6.94D-15 3.78D-09. 8 vectors produced by pass 23 Test12= 5.76D-14 1.00D-09 XBig12= 5.51D-15 3.19D-09. 8 vectors produced by pass 24 Test12= 5.76D-14 1.00D-09 XBig12= 7.52D-15 4.09D-09. 8 vectors produced by pass 25 Test12= 5.76D-14 1.00D-09 XBig12= 1.34D-14 5.45D-09. 1 vectors produced by pass 26 Test12= 5.76D-14 1.00D-09 XBig12= 2.02D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1685 with 177 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 238.138 -0.002 246.650 -2.861 1.268 235.268 1.48498054e+00 1.92648476e+00 -1.40571710e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 54 55 56 57 58 6 8 8 6 8 6 1 1 1 6 1 1 1 6 8 6 1 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 7 1 1 6 1 1 6 1 1 6 1 1 1 7 1 1 6 1 1 6 1 1 6 1 1 1 -0.008557236 0.000363834 0.001358575 0.007104532 -0.000130273 0.002571301 0.005589297 0.012740582 0.000618918 0.000048154 0.006479218 -0.004218548 -0.011979213 -0.006866465 0.011711226 0.008474137 -0.001536412 -0.000433689 -0.001829280 -0.000695067 -0.002948376 -0.001648183 0.003520008 -0.002546480 -0.001055132 -0.000144574 0.000643626 -0.001791996 -0.001838733 -0.005731011 0.000189111 -0.000569259 0.001534954 0.002925114 0.001807226 0.000457017 0.005741160 -0.000252897 0.000885658 -0.006816784 -0.001315731 -0.017440545 0.008272456 -0.010468680 0.014766225 -0.006430369 -0.004937127 0.003641766 0.005888191 -0.001700773 -0.004032735 0.004397133 -0.002365177 0.000573818 0.000135113 -0.000603339 -0.001941837 -0.014723865 -0.008141470 -0.014777476 0.000641819 0.005964315 -0.005638252 -0.003347663 0.001910046 0.002805999 0.007411759 0.001481158 0.006971586 0.007991592 0.003369318 0.002867970 0.002285253 -0.001559180 0.007443089 -0.004493990 0.001585254 -0.001500145 -0.000426752 0.001860523 -0.006822462 -0.005006206 -0.003456575 -0.000935223 -0.000065806 0.004000551 0.004084752 -0.000489892 -0.000178512 -0.000673179 0.000857503 -0.001039668 0.000802880 0.001835547 -0.000168841 -0.000001518 0.000918739 0.001663379 0.010850144 -0.002513784 0.009894184 0.021594600 -0.001647383 -0.002407827 0.007828562 -0.006010614 -0.009523404 -0.013763890 -0.000469158 -0.005421955 -0.000617029 0.001247126 0.006418902 -0.013786923 -0.002366912 -0.000361624 0.006345242 -0.000466930 -0.000830496 0.006041907 0.001416264 0.008315945 0.004833509 0.005254312 -0.003148963 -0.006431932 -0.000832229 0.001173507 0.001790461 -0.000645580 0.000422259 0.000322598 -0.001288605 0.000623398 -0.000028315 0.005812819 -0.018765297 -0.004889907 0.001763678 -0.000574963 -0.000278702 0.008809535 0.005502057 -0.018693615 -0.003349446 0.002550685 0.002876699 -0.001533818 0.015303648 0.000981694 -0.008838831 -0.001637503 0.008232620 -0.001005232 -0.002934978 0.000893170 0.004671253 0.001200504 -0.008443708 -0.000564621 -0.006486505 -0.003273109 0.005394778 -0.000271829 0.007055306 -0.001522220 -0.000395961 -0.002576398 -0.001322152 0.002440084 -0.000810816 -0.002036494 0.000139472 -0.000150047 0.021594600 0.005855601 (Enter /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/l716.exe) Closed 1 1 1 -1041.77448711210 -1041.77449911490 -0.000012002800 -1041.77449969774 -0.000000582839 -1041.77449975854 -0.000000060801 -1041.77449977730 -0.000000018760 -1041.77449977837 -0.000000001068 -1041.77449977848 -0.000000000113 -1041.77449977847 0.000000000010 -1041.77449977846 0.000000000018 -1041.77449977843 0.000000000023 -1041.77449978 10 1.037336638321e+03 -6.738597826091e+03 2.505563660803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 103694842 LenY= 103119520 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 /opt/sw/arch/easybuild/sticky_20170712/software/Gaussian/16_A03-PGI-16.5/g16/l716.exe) PT636874.600S Tue Jan 4 14:26:50 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 14 15 16 20 23 26 29 33 36 39 42 46 49 52 55 C O O C O C C C O C C C C C N C C C N C C C 0.174550 -0.022919 0.149565 -0.854825 -0.279243 0.088202 0.155726 -1.303925 0.044529 0.028730 0.466680 0.052335 0.082168 -0.219558 0.446914 -0.001277 0.256695 -0.144066 0.905904 0.072451 0.041731 -0.140369 -0.00000 -19.24340 -19.23322 -19.19339 -19.18006 -14.50481 -14.40751 -10.44239 -10.35138 -10.34307 -10.32504 -10.31498 -10.31265 -10.30358 -10.29644 -10.28095 -10.27938 -10.27562 -10.26722 -10.26648 -10.25392 -10.25222 -10.24887 -1.20127 -1.11881 -1.08567 -1.07072 -1.05966 -0.98379 -0.91180 -0.89624 -0.88635 -0.86888 -0.82123 -0.81565 -0.80732 -0.77134 -0.75569 -0.73912 -0.72615 -0.70112 -0.68704 -0.67915 -0.67055 -0.65732 -0.63292 -0.62435 -0.59644 -0.59586 -0.57611 -0.57437 -0.56849 -0.55310 -0.55158 -0.53931 -0.53083 -0.52538 -0.51769 -0.51413 -0.50981 -0.50072 -0.49937 -0.48681 -0.48320 -0.47575 -0.47522 -0.47131 -0.46271 -0.45717 -0.45412 -0.45309 -0.44600 -0.44459 -0.44051 -0.43348 -0.42994 -0.42336 -0.42200 -0.41631 -0.41451 -0.40554 -0.40374 -0.39768 -0.38991 -0.36288 -0.35544 -0.33415 -0.32321 -0.31470 -0.29207 0.02483 0.03598 0.04190 0.04806 0.05259 0.05529 0.05808 0.06204 0.06601 0.07012 0.07044 0.07485 0.07802 0.08260 0.08425 0.08762 0.08989 0.09398 0.09558 0.09837 0.10147 0.10547 0.10866 0.10987 0.11537 0.12044 0.12085 0.12525 0.12592 0.13186 0.13434 0.13865 0.13928 0.14180 0.14643 0.14749 0.15312 0.15522 0.15844 0.16212 0.16542 0.16725 0.16798 0.17081 0.17171 0.17349 0.17755 0.17828 0.18049 0.18244 0.18480 0.18799 0.18958 0.19317 0.19454 0.19578 0.19770 0.19876 0.20124 0.20231 0.20527 0.20621 0.20784 0.21076 0.21336 0.21592 0.21768 0.22050 0.22177 0.22409 0.22454 0.22781 0.22927 0.23118 0.23181 0.23724 0.23840 0.23881 0.24083 0.24310 0.24561 0.24669 0.24785 0.25081 0.25255 0.25501 0.25525 0.25974 0.26065 0.26365 0.26486 0.26712 0.26807 0.27299 0.27491 0.27641 0.27914 0.28279 0.28303 0.28510 0.28790 0.29241 0.29474 0.29681 0.29949 0.30370 0.30553 0.30803 0.30914 0.31293 0.31429 0.31966 0.32066 0.32199 0.32520 0.32774 0.33088 0.33198 0.33523 0.34129 0.34331 0.34689 0.34815 0.35130 0.35602 0.35892 0.36279 0.36803 0.37454 0.37472 0.37762 0.37937 0.38333 0.38684 0.38940 0.39293 0.39505 0.39771 0.39956 0.40224 0.40445 0.40701 0.41104 0.41414 0.42247 0.42314 0.42562 0.42904 0.42988 0.43461 0.44194 0.44470 0.44948 0.45350 0.45535 0.45819 0.46461 0.46844 0.47159 0.48481 0.48783 0.49053 0.49390 0.49645 0.50057 0.50999 0.51624 0.51714 0.52281 0.52827 0.53156 0.53569 0.54123 0.54454 0.54711 0.55104 0.55557 0.56344 0.56505 0.57167 0.57328 0.57647 0.58513 0.58933 0.59489 0.59995 0.60459 0.61133 0.61437 0.61739 0.62401 0.63309 0.63774 0.64442 0.64913 0.65261 0.65927 0.67286 0.67737 0.68941 0.69520 0.69839 0.70455 0.70738 0.70911 0.71056 0.71422 0.71912 0.72277 0.72937 0.73306 0.74077 0.74420 0.74580 0.74822 0.75350 0.75636 0.75906 0.76331 0.76553 0.77167 0.77612 0.78084 0.78481 0.78803 0.79249 0.79469 0.79729 0.80270 0.80523 0.80638 0.81032 0.81558 0.81969 0.82322 0.82703 0.82796 0.83405 0.83907 0.84053 0.84347 0.85099 0.85580 0.86554 0.86824 0.86960 0.87439 0.88102 0.88504 0.88858 0.89031 0.89821 0.90059 0.90804 0.90822 0.91606 0.91805 0.93656 0.94067 0.95108 0.96198 0.96918 0.97624 0.97947 0.99444 1.00504 1.01055 1.02975 1.03304 1.03846 1.04984 1.05759 1.07540 1.07686 1.08218 1.08575 1.10369 1.11176 1.11990 1.12467 1.12688 1.14022 1.15412 1.15987 1.16402 1.17271 1.19430 1.20228 1.21733 1.23868 1.24920 1.25355 1.27251 1.27676 1.28209 1.29825 1.30389 1.31411 1.31844 1.32902 1.33970 1.34720 1.35318 1.35929 1.37579 1.38035 1.39847 1.40233 1.40836 1.42642 1.42968 1.44286 1.45260 1.46733 1.47688 1.48879 1.49835 1.50770 1.51252 1.52660 1.52984 1.53263 1.55248 1.55548 1.56244 1.56489 1.57345 1.58436 1.59305 1.59605 1.61067 1.61594 1.62251 1.63255 1.63697 1.64309 1.64478 1.64935 1.65430 1.66038 1.66543 1.67250 1.67559 1.67881 1.68036 1.68146 1.68339 1.69209 1.70221 1.70295 1.70436 1.70982 1.71453 1.71574 1.72218 1.72902 1.73002 1.73593 1.74033 1.74420 1.74701 1.75524 1.75697 1.76596 1.76695 1.77628 1.78463 1.78798 1.79328 1.79764 1.80009 1.80574 1.81380 1.81796 1.81968 1.82239 1.83081 1.84016 1.84444 1.85297 1.86045 1.86420 1.86759 1.87545 1.87647 1.88230 1.88671 1.90029 1.90598 1.91267 1.91928 1.92111 1.93579 1.94556 1.94917 1.96141 1.96495 1.98399 1.99495 1.99653 1.99731 2.01344 2.01738 2.01898 2.03025 2.03507 2.05005 2.05192 2.05974 2.06927 2.08756 2.09105 2.10097 2.11391 2.12517 2.13192 2.13484 2.14464 2.15524 2.16994 2.18513 2.19057 2.19191 2.19828 2.20060 2.21018 2.21452 2.22985 2.24117 2.25441 2.26739 2.27565 2.28612 2.28931 2.29655 2.31579 2.31951 2.32850 2.34532 2.35794 2.37288 2.37439 2.38471 2.40462 2.40857 2.41778 2.43129 2.43766 2.43890 2.44932 2.46033 2.46500 2.47463 2.47954 2.48234 2.48577 2.51641 2.51897 2.53567 2.55764 2.55891 2.57504 2.57932 2.58187 2.58723 2.60215 2.60928 2.62055 2.62397 2.62824 2.63243 2.64391 2.64940 2.65461 2.65972 2.66737 2.66894 2.67217 2.67714 2.67941 2.68958 2.69376 2.69978 2.70304 2.71364 2.71622 2.72095 2.72351 2.73061 2.74918 2.75321 2.75869 2.76533 2.76782 2.77466 2.78993 2.79432 2.79572 2.80392 2.80926 2.81148 2.82341 2.82915 2.83549 2.84502 2.85067 2.85455 2.86369 2.86993 2.88257 2.89267 2.90260 2.91544 2.91678 2.92831 2.93169 2.93376 2.94651 2.95452 2.96791 2.97881 2.98095 2.98856 2.99999 3.01296 3.02641 3.03799 3.04252 3.05438 3.05949 3.06738 3.07856 3.09423 3.09960 3.10336 3.13718 3.13956 3.15752 3.15815 3.17386 3.19253 3.19992 3.21126 3.21878 3.22432 3.23716 3.24840 3.25899 3.27704 3.29356 3.30694 3.31917 3.33751 3.36272 3.37581 3.39137 3.40221 3.41110 3.44228 3.45566 3.46550 3.49078 3.52852 3.55404 3.56700 3.57355 3.64222 3.68424 3.71081 3.71488 3.73168 3.81949 3.84210 3.87737 3.88577 3.89182 3.89764 3.90411 3.90917 3.91123 3.91655 3.91768 3.92202 3.92717 3.94711 3.94839 3.95622 3.96273 3.97173 3.98550 3.98799 4.00290 4.02811 4.20508 4.21375 4.23653 4.24230 4.27263 4.29982 4.33108 4.36072 4.36343 4.37313 4.40506 4.42550 4.45180 4.48522 4.53655 4.71870 4.84713 4.93926 4.95108 5.05965 5.28410 5.38562 5.38846 5.44564 5.47437 5.51562 5.58522 5.63502 5.75946 5.90353 5.99383 6.12116 23.92014 23.94697 23.97918 23.99740 24.02194 24.02404 24.03051 24.04640 24.07720 24.07921 24.09683 24.12005 24.12159 24.15033 24.16993 24.18620 35.71526 35.79041 50.13682 50.18606 50.22049 50.27934 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 54 55 56 57 58 C O O C O C H H H C H H H C O C H H H C H H C H H C H H C H H H N H H C H H C H H C H H H N H H C H H C H H C H H H 0.118131 -0.113423 0.157215 -0.599392 -0.267552 -0.455268 0.156672 0.208900 0.173788 -0.475773 0.210430 0.195142 0.168554 -1.279112 0.056044 -0.453168 0.245649 0.177395 0.180854 0.215167 0.200997 0.050048 -0.442022 0.174987 0.139240 -0.089453 0.145621 0.133232 -0.694282 0.154737 0.149664 0.150941 0.191672 0.583463 0.264092 -0.289593 0.145722 0.192463 -0.165664 0.126000 0.185013 -0.657073 0.190802 0.143360 0.142766 -0.476402 0.324829 0.429389 -0.384417 0.101840 0.264452 -0.202639 0.180611 0.150986 -0.639830 0.185716 0.168043 0.150435 -0.00000 1.39887100e+00 2.02286201e+00 -1.53024741e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5556 5.1416 -3.8895 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