Gaussian 16 GINC-A4 ERMJ26 R Carbene version ES64L-G16RevC.01 19-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 58 58 272 (6D, 7F) 6-31G(d) 90 90 90 90 90 90 90 90 90 90 90 90 90 90 C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31G(d) em=gd3 200.14859999999993 0 1 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1748,3.1543,-.9574;1.0471,3.3158,-.4802;1.4295,1.3028,-.9197;-1.0246,4.0311,-.9777;1.9592,2.1743,-.5137;3.1424,2.5189,-1.4109;2.3856,1.8691,.9158;4.1585,1.3647,-1.4044;3.6087,3.4403,-1.0377;2.7925,2.7228,-2.4303;3.3958,.7145,.9238;2.8326,2.7748,1.3476;1.4967,1.6218,1.5004;4.6196,1.0138,.0286;5.0263,1.6239,-2.0212;3.7007,.4786,-1.8652;3.7273,.5072,1.9479;2.8954,-.1926,.5626;5.1116,1.9079,.4392;5.6261,-.1222,.0509;6.9041,.0643,.5922;5.2993,-1.3906,-.4532;7.8302,-.9806,.6321;7.1769,1.0401,.9885;6.2196,-2.438,-.4159;4.3154,-1.5625,-.8803;7.4907,-2.2369,.1282;8.8161,-.8114,1.0572;5.9444,-3.4121,-.8122;8.2087,-3.052,.1582;-.7228,1.901,-1.4771;-.8397,1.8673,-2.5659; g16 Output=Unc_R_71_Carbene.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31G(d) em=gd3 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,116=1,124=31,140=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=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 R Carbene version 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 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3216 1.2212 1.4634 1.4615 1.0977 1.5244 1.5227 1.5377 1.098 1.0968 1.5341 1.0985 1.0923 1.5457 1.0959 1.0987 1.5455 1.0962 1.0971 1.1001 1.5179 1.4004 1.4035 1.3968 1.0879 1.3948 1.0863 1.3955 1.0869 1.3972 1.087 1.0866 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 124.1699 125.3868 110.3912 118.2488 109.1107 108.7433 108.0484 109.6575 108.8558 112.3656 109.9167 108.6144 109.9618 110.3548 110.7484 107.1837 109.8876 108.5213 108.66 110.5258 111.2667 107.9021 111.8086 110.0783 109.1643 109.8338 109.2702 106.5385 111.8769 110.2644 108.6743 109.7716 109.2983 106.8132 110.1657 107.1512 112.4198 107.1777 111.8136 107.8341 120.7386 121.1116 118.1453 121.0948 119.2827 119.6224 121.0277 119.6774 119.2949 120.1221 119.7467 120.1312 120.1717 119.7423 120.086 119.4384 120.3046 120.2569 114.7901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 179.6863 2.5658 -107.1648 75.3766 -2.4251 117.1476 -120.6312 176.9098 56.0848 -60.9163 -63.8589 175.316 58.315 57.3452 -63.4799 179.519 -177.4636 -56.5047 60.5797 64.1674 -174.8737 -57.7893 -57.4949 63.464 -179.4516 -55.6945 -178.0626 65.3288 64.0767 -58.2915 -174.9001 -177.4002 60.2316 -56.3769 56.0275 178.4949 -64.7451 -63.7175 58.7498 175.5099 176.4189 -61.1138 55.6463 54.7147 -61.5556 -179.8531 177.2225 60.9523 -57.3453 -66.2471 177.4827 59.1851 -54.9216 61.3321 179.3022 -177.6696 -61.4159 56.5542 65.4878 -178.2585 -60.2884 120.6814 -60.1146 -114.7901 64.414 2.787 -178.009 179.173 -0.7576 -0.0542 -179.9848 -179.1559 0.8772 0.0682 -179.8986 -0.0086 179.9952 179.9217 -0.0744 -0.0195 179.9885 179.9474 -0.0446 0.0585 -179.9704 -179.9454 0.0257 -0.0446 179.9843 179.9474 -0.0237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 272 A 272 A 512 272 1028.5388483062 32 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00292 0.00472 0.00512 0.00610 0.01526 0.01609 0.01640 0.01699 0.01720 0.01752 0.02168 0.02300 0.02369 0.02462 0.02646 0.02742 0.02843 0.03638 0.03921 0.03975 0.04036 0.04155 0.04495 0.04926 0.05098 0.05110 0.05516 0.05595 0.06149 0.06405 0.06553 0.06660 0.06850 0.07414 0.07648 0.07924 0.08215 0.08810 0.09820 0.11177 0.11260 0.11763 0.11917 0.12288 0.12561 0.13150 0.14758 0.17464 0.19085 0.19209 0.19488 0.19683 0.19943 0.21148 0.22611 0.23361 0.24717 0.24878 0.25018 0.27841 0.28214 0.28807 0.29503 0.31270 0.31425 0.32770 0.32943 0.33085 0.33175 0.33317 0.33747 0.33885 0.33957 0.34429 0.34660 0.34730 0.35595 0.35891 0.35944 0.36112 0.36248 0.37511 0.41799 0.42308 0.47140 0.47255 0.49793 0.51115 0.71118 -1.47582626e-10 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 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 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 2.49069 2.35601 2.64978 2.76297 2.07762 2.88574 2.87826 2.90318 2.07484 2.07282 2.90327 2.07513 2.07012 2.91981 2.07062 2.07650 2.91991 2.07052 2.07634 2.07886 2.86863 2.64599 2.65140 2.63868 2.05598 2.63534 2.05477 2.63643 2.05396 2.63965 2.05401 2.05342 2.07377 2.18729 2.37236 1.71021 2.01681 1.88086 1.92029 1.86559 1.92246 1.91759 1.95485 1.92897 1.88842 1.91885 1.92390 1.93265 1.86965 1.92811 1.88985 1.91333 1.92222 1.93833 1.87053 1.94788 1.92017 1.91091 1.91750 1.90728 1.85787 1.95128 1.91867 1.91074 1.91630 1.90713 1.85731 1.92161 1.86931 1.95799 1.86988 1.95928 1.88085 2.10480 2.11540 2.06298 2.11343 2.08212 2.08764 2.11112 2.09076 2.08131 2.09594 2.09012 2.09712 2.09777 2.08967 2.09574 2.08513 2.09956 2.09849 1.96151 3.13680 0.21120 -1.87384 1.44527 -0.60073 1.49569 -2.66112 3.06008 0.95208 -1.08433 -1.15206 3.02312 0.98670 0.98770 -1.12031 3.12647 -3.08957 -0.98324 1.05200 1.15741 -3.01945 -0.98420 -0.98511 1.12121 -3.12673 -0.97521 -3.10847 1.13874 1.11152 -1.02173 -3.05771 -3.10589 1.04404 -0.99194 0.97348 3.10645 -1.14240 -1.11341 1.01956 3.05390 3.10042 -1.04978 0.98455 0.96194 -1.06543 -3.12578 3.09673 1.06935 -0.99099 -1.15412 3.10169 1.04134 -0.96177 1.06525 3.12668 -3.09610 -1.06909 0.99235 1.15620 -3.09997 -1.03854 2.05081 -1.09059 -2.05761 1.08418 -0.00268 3.13911 -3.14145 0.00043 -0.00005 -3.14135 3.14145 -0.00057 0.00005 3.14121 0.00003 -3.14136 3.14133 -0.00006 -0.00003 3.14134 -3.14119 0.00018 -0.00001 -3.14142 3.14139 -0.00002 0.00001 3.14142 -3.14137 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 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0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00014 -0.00013 -0.00013 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.88574 2.87826 2.90318 2.07484 2.07282 2.90327 2.07513 2.07012 2.91981 2.07062 2.07650 2.91991 2.07052 2.07634 2.07886 2.86863 2.64599 2.65140 2.63868 2.05598 2.63534 2.05477 2.63643 2.05396 2.63965 2.05401 2.05342 2.07377 2.18729 2.37236 1.71020 2.01682 1.88085 1.92029 1.86559 1.92246 1.91759 1.95485 1.92897 1.88842 1.91885 1.92390 1.93266 1.86965 1.92810 1.88985 1.91334 1.92222 1.93833 1.87052 1.94788 1.92017 1.91091 1.91750 1.90728 1.85787 1.95128 1.91867 1.91074 1.91630 1.90713 1.85731 1.92161 1.86931 1.95799 1.86988 1.95929 1.88085 2.10480 2.11540 2.06298 2.11343 2.08212 2.08764 2.11112 2.09076 2.08131 2.09594 2.09012 2.09712 2.09777 2.08967 2.09574 2.08513 2.09956 2.09849 1.96149 3.13681 0.21125 -1.87389 1.44525 -0.60087 1.49554 -2.66127 3.06009 0.95208 -1.08433 -1.15206 3.02311 0.98670 0.98770 -1.12031 3.12647 -3.08957 -0.98325 1.05200 1.15742 -3.01945 -0.98420 -0.98511 1.12121 -3.12673 -0.97522 -3.10846 1.13874 1.11152 -1.02173 -3.05771 -3.10589 1.04405 -0.99193 0.97347 3.10645 -1.14240 -1.11341 1.01956 3.05389 3.10043 -1.04978 0.98455 0.96194 -1.06543 -3.12577 3.09673 1.06935 -0.99099 -1.15412 3.10169 1.04135 -0.96177 1.06524 3.12668 -3.09610 -1.06909 0.99235 1.15620 -3.09997 -1.03854 2.05077 -1.09062 -2.05764 1.08415 -0.00271 3.13909 -3.14145 0.00044 -0.00005 -3.14135 3.14145 -0.00058 0.00005 3.14121 0.00003 -3.14136 3.14133 -0.00006 -0.00003 3.14134 -3.14119 0.00018 -0.00001 -3.14142 3.14139 -0.00002 0.00001 3.14142 -3.14137 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000385 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.403791e-10 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 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.318 1.2467 1.4022 1.4621 1.0994 1.5271 1.5231 1.5363 1.098 1.0969 1.5363 1.0981 1.0955 1.5451 1.0957 1.0988 1.5452 1.0957 1.0988 1.1001 1.518 1.4002 1.4031 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 125.3225 135.9263 97.9875 115.5544 107.7651 110.0244 106.8904 110.1488 109.8696 112.0048 110.5216 108.1984 109.942 110.2313 110.7329 107.1229 110.4723 108.2804 109.6259 110.1349 111.058 107.1733 111.6053 110.0178 109.4872 109.8649 109.279 106.4482 111.8 109.9317 109.4776 109.7958 109.2704 106.416 110.1001 107.1035 112.1848 107.1363 112.2586 107.7648 120.5964 121.2034 118.2002 121.0904 119.2967 119.6129 120.9581 119.7916 119.2503 120.0885 119.7552 120.1563 120.1936 119.7292 120.0772 119.4692 120.2961 120.2347 112.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 179.7251 12.1006 -107.3629 82.8076 -34.4192 85.6965 -152.4712 175.3299 54.55 -62.1278 -66.0082 173.2118 56.534 56.5911 -64.1889 179.1333 -177.0191 -56.3356 60.2754 66.3149 -173.0016 -56.3906 -56.4429 64.2406 -179.1484 -55.8757 -178.102 65.2449 63.6854 -58.5409 -175.1941 -177.9543 59.8194 -56.8338 55.7761 177.9867 -65.4545 -63.7939 58.4167 174.9754 177.6412 -60.1482 56.4106 55.1152 -61.0448 -179.0938 177.4293 61.2694 -56.7797 -66.1264 177.7137 59.6646 -55.1051 61.0342 179.1458 -177.3935 -61.2542 56.8573 66.2454 -177.6153 -59.5038 117.5026 -62.486 -117.8921 62.1192 -0.1534 179.858 -179.9921 0.0246 -0.0031 -179.9864 179.992 -0.0329 0.0031 179.9782 0.0019 -179.9868 179.9851 -0.0036 -0.0018 179.9857 -179.977 0.0104 -0.0005 -179.99 179.9882 -0.0014 0.0005 179.99 -179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1748,3.1544,-.9574;1.0471,3.3158,-.4802;1.4295,1.3028,-.9197;-1.0245,4.0311,-.9777;1.9592,2.1743,-.5137;3.1424,2.5189,-1.4109;2.3856,1.8691,.9158;4.1584,1.3647,-1.4044;3.6087,3.4403,-1.0377;2.7925,2.7228,-2.4303;3.3958,.7145,.9238;2.8326,2.7749,1.3476;1.4967,1.6218,1.5004;4.6196,1.0138,.0286;5.0263,1.6239,-2.0212;3.7007,.4786,-1.8652;3.7273,.5072,1.9479;2.8954,-.1926,.5626;5.1116,1.9079,.4392;5.6261,-.1222,.0509;6.9041,.0643,.5922;5.2993,-1.3906,-.4532;7.8302,-.9806,.6321;7.1769,1.0401,.9885;6.2196,-2.438,-.416;4.3154,-1.5625,-.8803;7.4907,-2.2369,.1282;8.8161,-.8114,1.0572;5.9444,-3.4121,-.8122;8.2087,-3.052,.1582;-.7228,1.901,-1.4771;-.8398,1.8673,-2.5659; 0.000000 1.321609 0.000000 2.450183 2.095618 0.000000 1.221182 2.247411 3.670096 0.000000 2.389811 1.461542 1.097722 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IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935209. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 4.51D-01 3.21D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 7.01D-01 3.33D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 1.11D-02 1.62D-02. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 5.20D-05 8.00D-04. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 9.47D-08 3.19D-05. 79 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 9.20D-11 9.84D-07. 6 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 6.42D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.17D-16 Solved reduced A of dimension 550 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 0.005111471 -0.028678592 -0.028927195 0.008709446 0.002345247 0.008987814 -0.003147010 -0.002053550 -0.001694427 -0.012178188 0.002449698 0.003981796 -0.002069296 0.007039967 0.000008194 0.000346642 -0.001462921 -0.000880131 0.001035989 0.000151026 -0.002005145 0.000372952 0.000566748 0.000189692 -0.000521870 -0.000151077 0.000255379 -0.000074657 0.000150602 0.000397156 0.000319370 0.000565631 0.000931347 -0.000831757 -0.000194360 -0.000103404 -0.000863757 -0.000266469 0.002574508 -0.000155707 0.000132535 -0.000305979 -0.000086059 -0.000135198 -0.000015273 0.000270332 -0.000111797 -0.000201834 -0.000322037 -0.000244777 -0.000363530 0.000638997 -0.001938635 0.000182714 -0.000026477 -0.000020398 -0.000005169 0.000349487 -0.000630381 0.000059126 -0.000058282 -0.000180706 -0.000091165 0.000716989 0.000228495 0.000234723 -0.000246256 -0.000024112 -0.000147131 0.000040674 0.000021610 0.000033312 0.000155921 0.000285582 0.000030293 -0.000666672 -0.000357721 -0.000075698 -0.000277769 0.000402605 -0.000029379 -0.000015692 0.000025660 0.000009551 0.000005835 0.000067942 0.000032419 0.000000524 0.000002892 -0.000001470 -0.001000639 0.017469507 0.018998771 0.004467497 0.004544945 -0.002059863 0.028927195 0.005425790 7 -693.480488342 PT4342.100S 2026-05-19T21:42:17.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.578929 -0.445038 -0.445947 0.246390 0.031271 0.041704 0.013836 0.017744 -0.053500 0.186322 -0.070761 -0.060572 0.003837 0.000189 0.000698 -0.045102 -0.00000 -19.21483 -19.16909 -10.32707 -10.26691 -10.23316 -10.20612 -10.20422 -10.20092 -10.20086 -10.20068 -10.19919 -10.19507 -10.19455 -10.19367 -10.19325 -10.19312 -1.12201 -1.04453 -0.86818 -0.84666 -0.78640 -0.76416 -0.74809 -0.73100 -0.72322 -0.65355 -0.63517 -0.61320 -0.59623 -0.57997 -0.56856 -0.52132 -0.50598 -0.49464 -0.47559 -0.47131 -0.46055 -0.45414 -0.44834 -0.43585 -0.42374 -0.42047 -0.40456 -0.40051 -0.39214 -0.37313 -0.36691 -0.36524 -0.36067 -0.35124 -0.33762 -0.33514 -0.32399 -0.31141 -0.30423 -0.25427 -0.24665 -0.23158 -0.07935 -0.00680 -0.00412 0.01154 0.06728 0.07978 0.08554 0.10326 0.11414 0.12946 0.13561 0.14020 0.14620 0.15084 0.15669 0.16269 0.16503 0.16776 0.17286 0.18111 0.18918 0.19339 0.22079 0.22812 0.24278 0.24804 0.25177 0.26297 0.27063 0.27567 0.30160 0.32308 0.33079 0.33785 0.35091 0.38556 0.45878 0.48338 0.49305 0.51106 0.51781 0.52055 0.52694 0.53357 0.54358 0.55517 0.56184 0.56253 0.57632 0.59001 0.59177 0.59979 0.60313 0.60655 0.61068 0.61443 0.61783 0.62428 0.63813 0.64408 0.66096 0.66583 0.67696 0.70097 0.71142 0.72118 0.73644 0.74794 0.76718 0.78561 0.80398 0.82357 0.82563 0.83217 0.83676 0.84345 0.84826 0.84925 0.86180 0.87953 0.88669 0.89111 0.89831 0.90861 0.92100 0.92723 0.93304 0.93897 0.95504 0.96359 0.96458 0.98100 0.99653 1.00944 1.02138 1.03536 1.06075 1.09624 1.10349 1.11565 1.13841 1.16676 1.18036 1.19168 1.21202 1.25403 1.26125 1.29840 1.32790 1.34568 1.37174 1.39805 1.40368 1.42795 1.43416 1.45784 1.47617 1.48086 1.49074 1.50226 1.51076 1.55522 1.57213 1.63409 1.64527 1.65831 1.67284 1.70178 1.72310 1.73611 1.73765 1.78265 1.80035 1.81846 1.82066 1.82652 1.84471 1.85985 1.87243 1.87753 1.90444 1.92310 1.94170 1.95982 1.96362 1.97438 1.97607 1.98813 2.01327 2.02774 2.03416 2.05354 2.06646 2.07212 2.09783 2.11154 2.12532 2.14276 2.14484 2.17609 2.18799 2.21472 2.25636 2.26485 2.28434 2.30097 2.30190 2.30860 2.33968 2.35223 2.38825 2.40707 2.44409 2.45830 2.48582 2.51483 2.53443 2.57615 2.58156 2.60465 2.63637 2.64438 2.67051 2.69466 2.70303 2.72249 2.73276 2.74595 2.75300 2.77254 2.80434 2.81886 2.92284 2.96127 3.06538 3.07301 3.18362 3.40591 3.96629 4.08509 4.09181 4.11170 4.12855 4.17114 4.22115 4.24781 4.29605 4.32703 4.39608 4.49070 4.54928 4.60364 4.62053 4.71177 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 C O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.608101 -0.449282 0.156340 -0.452672 0.103110 -0.278023 -0.280000 -0.271832 0.153698 0.140745 -0.274822 0.152139 0.158570 -0.181247 0.152342 0.139477 0.152894 0.139819 0.127478 0.185739 -0.195530 -0.184902 -0.127046 0.124905 -0.130784 0.124825 -0.129871 0.131144 0.131304 0.130962 -0.236580 0.178999 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 275.876 15.027 260.174 -3.578 -9.179 133.376 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7309 -0.0963 1.0653 4.8503 -122.2817 -92.9597 -93.8094 0.3003 -4.7161 0.5912 -19.2648 10.0573 9.2075 0.3003 -4.7161 0.5912 209.6171 -10.4064 2.1596 4.8322 -2.2551 25.7926 -16.0905 -4.5805 5.7491 -26.1444 -7037.4826 -570.5378 -411.4419 71.1524 -81.2572 44.1574 5.8504 -8.3891 6.4980 -1142.3343 -1129.5796 -158.2832 18.5445 -41.2223 11.6150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -693.4804883 8.932E-9 8.875E-7 -10.7394539,2.9459249,7.793529,8.5415568,-0.9849604,0.436499 C01 [X(C14H16O2)] 1.7601808 -0.7365727 0.0250683 0.000001821 0.000003059 -0.000000525 -0.000002644 -0.000002811 0.000000347 -0.000000250 -0.000000484 0.000000791 -0.000001722 -0.000000808 0.000000693 0.000002067 -0.000000487 0.000001140 -0.000000172 -0.000000116 0.000000366 -0.000000529 -0.000001039 0.000000520 -0.000000196 0.000000111 -0.000000002 -0.000000508 -0.000000112 -0.000000134 -0.000001373 -0.000000215 0.000000115 0.000000070 0.000000017 -0.000000387 0.000000020 -0.000000034 0.000000238 0.000000633 -0.000000256 0.000000567 -0.000000069 -0.000000215 0.000000051 -0.000000428 0.000000114 -0.000000181 -0.000000245 -0.000000183 0.000000001 0.000000556 0.000000099 0.000000075 0.000000573 0.000000217 0.000000477 -0.000000070 0.000000252 -0.000000366 0.000000268 0.000000401 -0.000000494 0.000000264 0.000000691 -0.000000626 0.000000215 0.000000408 -0.000000254 0.000000556 0.000000794 -0.000000899 0.000000095 0.000000639 -0.000000726 0.000000524 0.000000339 -0.000000357 0.000000684 -0.000000141 0.000000053 0.000000776 0.000000825 -0.000000618 0.000000492 0.000000977 -0.000001032 0.000000724 0.000000394 -0.000000334 0.000000780 0.000000850 -0.000000835 -0.000001827 -0.000003272 0.000000896 -0.000001085 -0.000000014 0.000001438 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0495,3.1946,-1.1266;.9046,3.1609,-.2179;1.272,1.1669,-.6832;-.9406,4.0631,-1.2043;1.8363,2.039,-.323;2.9578,2.3806,-1.3014;2.3651,1.77,1.0798;4.0054,1.2574,-1.3333;3.4204,3.3222,-.9776;2.5421,2.5524,-2.3019;3.4136,.6474,1.0527;2.8131,2.6966,1.4626;1.5323,1.5148,1.7443;4.5679,.9638,.0755;4.8227,1.5259,-2.012;3.5507,.3435,-1.7401;3.8138,.4857,2.0598;2.9338,-.2949,.7543;5.0493,1.8871,.4305;5.6208,-.1295,.056;6.9375,.142,.4472;5.3061,-1.4345,-.3523;7.9142,-.8558,.4331;7.2011,1.1479,.7673;6.2775,-2.4349,-.3684;4.2915,-1.6741,-.6612;7.5871,-2.1491,.0247;8.9297,-.621,.7415;6.0117,-3.4392,-.6882;8.3444,-2.9282,.0126;-.5555,2.3097,-2.0894;-.2782,2.6,-3.1107; Gaussian 16 GINC-A4 ERMJ26 R Carbene version ES64L-G16RevC.01 90 C1[X(C14H16O2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0495,3.1946,-1.1266;.9046,3.1609,-.2179;1.272,1.1669,-.6832;-.9406,4.0631,-1.2043;1.8363,2.039,-.323;2.9578,2.3806,-1.3014;2.3651,1.77,1.0798;4.0054,1.2574,-1.3333;3.4204,3.3222,-.9776;2.5421,2.5524,-2.3019;3.4136,.6474,1.0527;2.8131,2.6966,1.4626;1.5323,1.5148,1.7443;4.5679,.9638,.0755;4.8227,1.5259,-2.012;3.5507,.3435,-1.7401;3.8138,.4857,2.0598;2.9338,-.2949,.7543;5.0493,1.8871,.4305;5.6208,-.1295,.056;6.9375,.142,.4472;5.3061,-1.4345,-.3523;7.9142,-.8558,.4331;7.2011,1.1479,.7673;6.2775,-2.4349,-.3684;4.2915,-1.6741,-.6612;7.5871,-2.1491,.0247;8.9297,-.621,.7415;6.0117,-3.4392,-.6882;8.3444,-2.9282,.0126;-.5555,2.3097,-2.0894;-.2782,2.6,-3.1107; R Carbene version Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.318 1.2467 1.4022 1.4621 1.0994 1.5271 1.5231 1.5363 1.098 1.0969 1.5363 1.0981 1.0955 1.5451 1.0957 1.0988 1.5452 1.0957 1.0988 1.1001 1.518 1.4002 1.4031 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 125.3225 135.9263 97.9875 115.5544 107.7651 110.0244 106.8904 110.1488 109.8696 112.0048 110.5216 108.1984 109.942 110.2313 110.7329 107.1229 110.4723 108.2804 109.6259 110.1349 111.058 107.1733 111.6053 110.0178 109.4872 109.8649 109.279 106.4482 111.8 109.9317 109.4776 109.7958 109.2704 106.416 110.1001 107.1035 112.1848 107.1363 112.2586 107.7648 120.5964 121.2034 118.2002 121.0904 119.2967 119.6129 120.9581 119.7916 119.2503 120.0885 119.7552 120.1563 120.1936 119.7292 120.0772 119.4692 120.2961 120.2347 112.3862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 179.7251 12.1006 -107.3629 82.8076 -34.4192 85.6965 -152.4712 175.3299 54.55 -62.1278 -66.0082 173.2118 56.534 56.5911 -64.1889 179.1333 -177.0191 -56.3356 60.2754 66.3149 -173.0016 -56.3906 -56.4429 64.2406 -179.1484 -55.8757 -178.102 65.2449 63.6854 -58.5409 -175.1941 -177.9543 59.8194 -56.8338 55.7761 177.9867 -65.4545 -63.7939 58.4167 174.9754 177.6412 -60.1482 56.4106 55.1152 -61.0448 -179.0938 177.4293 61.2694 -56.7797 -66.1264 177.7137 59.6646 -55.1051 61.0342 179.1458 -177.3935 -61.2542 56.8573 66.2454 -177.6153 -59.5038 117.5026 -62.486 -117.8921 62.1192 -0.1534 179.858 -179.9921 0.0246 -0.0031 -179.9864 179.992 -0.0329 0.0031 179.9782 0.0019 -179.9868 179.9851 -0.0036 -0.0018 179.9857 -179.977 0.0104 -0.0005 -179.99 179.9882 -0.0014 0.0005 179.99 -179.987 0.0025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00224 0.00317 0.00459 0.00506 0.00578 0.01398 0.01599 0.01630 0.01694 0.01720 0.01752 0.01968 0.02166 0.02368 0.02463 0.02649 0.02746 0.02845 0.03605 0.03894 0.03979 0.04002 0.04137 0.04458 0.04918 0.05080 0.05104 0.05535 0.05668 0.06211 0.06454 0.06694 0.06763 0.06964 0.07435 0.07750 0.07876 0.08761 0.08856 0.10491 0.11209 0.11279 0.11840 0.11922 0.12289 0.12569 0.13151 0.14770 0.17708 0.19111 0.19216 0.19496 0.19549 0.20020 0.20698 0.21418 0.22539 0.24662 0.24875 0.25028 0.27733 0.28118 0.28551 0.29557 0.31282 0.31472 0.32769 0.32877 0.33016 0.33059 0.33271 0.33569 0.33798 0.33928 0.34057 0.34230 0.34464 0.35566 0.35894 0.35948 0.35999 0.36160 0.40023 0.41884 0.42366 0.47233 0.47348 0.49481 0.51214 0.73861 Angle between quadratic step and forces= 71.31 degrees. 1 2 0.00006979 0.00000000 0.00000000 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 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 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 2.49069 2.35601 2.64978 2.76297 2.07762 2.88574 2.87826 2.90318 2.07484 2.07282 2.90327 2.07513 2.07012 2.91981 2.07062 2.07650 2.91991 2.07052 2.07634 2.07886 2.86863 2.64599 2.65140 2.63868 2.05598 2.63534 2.05477 2.63643 2.05396 2.63965 2.05401 2.05342 2.07377 2.18729 2.37236 1.71021 2.01681 1.88086 1.92029 1.86559 1.92246 1.91759 1.95485 1.92897 1.88842 1.91885 1.92390 1.93265 1.86965 1.92811 1.88985 1.91333 1.92222 1.93833 1.87053 1.94788 1.92017 1.91091 1.91750 1.90728 1.85787 1.95128 1.91867 1.91074 1.91630 1.90713 1.85731 1.92161 1.86931 1.95799 1.86988 1.95928 1.88085 2.10480 2.11540 2.06298 2.11343 2.08212 2.08764 2.11112 2.09076 2.08131 2.09594 2.09012 2.09712 2.09777 2.08967 2.09574 2.08513 2.09956 2.09849 1.96151 3.13680 0.21120 -1.87384 1.44527 -0.60073 1.49569 -2.66112 3.06008 0.95208 -1.08433 -1.15206 3.02312 0.98670 0.98770 -1.12031 3.12647 -3.08957 -0.98324 1.05200 1.15741 -3.01945 -0.98420 -0.98511 1.12121 -3.12673 -0.97521 -3.10847 1.13874 1.11152 -1.02173 -3.05771 -3.10589 1.04404 -0.99194 0.97348 3.10645 -1.14240 -1.11341 1.01956 3.05390 3.10042 -1.04978 0.98455 0.96194 -1.06543 -3.12578 3.09673 1.06935 -0.99099 -1.15412 3.10169 1.04134 -0.96177 1.06525 3.12668 -3.09610 -1.06909 0.99235 1.15620 -3.09997 -1.03854 2.05081 -1.09059 -2.05761 1.08418 -0.00268 3.13911 -3.14145 0.00043 -0.00005 -3.14135 3.14145 -0.00057 0.00005 3.14121 0.00003 -3.14136 3.14133 -0.00006 -0.00003 3.14134 -3.14119 0.00018 -0.00001 -3.14142 3.14139 -0.00002 0.00001 3.14142 -3.14137 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00007 -0.00007 -0.00002 -0.00014 -0.00014 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00007 -0.00007 -0.00002 -0.00014 -0.00014 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.49069 2.35601 2.64979 2.76297 2.07762 2.88574 2.87826 2.90318 2.07484 2.07282 2.90327 2.07513 2.07012 2.91981 2.07062 2.07650 2.91991 2.07052 2.07634 2.07886 2.86863 2.64599 2.65140 2.63867 2.05598 2.63534 2.05477 2.63643 2.05396 2.63965 2.05401 2.05342 2.07377 2.18729 2.37236 1.71020 2.01682 1.88085 1.92029 1.86559 1.92246 1.91759 1.95485 1.92897 1.88842 1.91885 1.92390 1.93266 1.86965 1.92810 1.88985 1.91334 1.92222 1.93833 1.87052 1.94788 1.92017 1.91091 1.91750 1.90728 1.85787 1.95128 1.91867 1.91074 1.91630 1.90713 1.85731 1.92161 1.86931 1.95799 1.86988 1.95929 1.88085 2.10480 2.11540 2.06298 2.11343 2.08212 2.08764 2.11112 2.09076 2.08131 2.09594 2.09012 2.09712 2.09777 2.08967 2.09574 2.08513 2.09956 2.09849 1.96150 3.13681 0.21126 -1.87390 1.44524 -0.60087 1.49554 -2.66126 3.06009 0.95208 -1.08433 -1.15206 3.02311 0.98670 0.98770 -1.12031 3.12647 -3.08957 -0.98325 1.05200 1.15742 -3.01945 -0.98420 -0.98511 1.12121 -3.12673 -0.97521 -3.10846 1.13874 1.11152 -1.02173 -3.05771 -3.10589 1.04405 -0.99193 0.97347 3.10645 -1.14240 -1.11341 1.01956 3.05389 3.10043 -1.04978 0.98455 0.96194 -1.06543 -3.12577 3.09673 1.06935 -0.99098 -1.15412 3.10169 1.04135 -0.96177 1.06524 3.12668 -3.09610 -1.06909 0.99235 1.15620 -3.09997 -1.03854 2.05076 -1.09063 -2.05765 1.08415 -0.00272 3.13908 -3.14145 0.00044 -0.00005 -3.14135 3.14145 -0.00058 0.00006 3.14121 0.00003 -3.14136 3.14133 -0.00006 -0.00003 3.14134 -3.14119 0.00018 -0.00001 -3.14142 3.14139 -0.00002 0.00001 3.14142 -3.14137 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000386 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.430649e-10 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 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.318 1.2467 1.4022 1.4621 1.0994 1.5271 1.5231 1.5363 1.098 1.0969 1.5363 1.0981 1.0955 1.5451 1.0957 1.0988 1.5452 1.0957 1.0988 1.1001 1.518 1.4002 1.4031 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 125.3225 135.9263 97.9875 115.5544 107.7651 110.0244 106.8904 110.1488 109.8696 112.0048 110.5216 108.1984 109.942 110.2313 110.7329 107.1229 110.4723 108.2804 109.6259 110.1349 111.058 107.1733 111.6053 110.0178 109.4872 109.8649 109.279 106.4482 111.8 109.9317 109.4776 109.7958 109.2704 106.416 110.1001 107.1035 112.1848 107.1363 112.2586 107.7648 120.5964 121.2034 118.2002 121.0904 119.2967 119.6129 120.9581 119.7916 119.2503 120.0885 119.7552 120.1563 120.1936 119.7292 120.0772 119.4692 120.2961 120.2347 112.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 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-179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 272 A 272 A 272 512 272 58 58 1029.3145070193 32 32 32 1.00e+00 60 F 0.000000 1.318017 0.000000 2.460602 2.080243 0.000000 1.246744 2.278530 3.681723 0.000000 2.353182 1.462100 1.099429 3.547512 0.000000 3.120418 2.449231 2.167326 4.247085 1.527067 0.000000 3.567644 2.398256 2.160299 4.626345 1.523107 2.528782 0.000000 4.498678 3.805646 2.811158 5.687882 2.517338 1.536298 2.962604 0.000000 3.475458 2.633021 3.057426 4.429309 2.141196 1.097960 2.785005 2.175397 0.000000 2.917169 2.719321 2.480456 3.951694 2.162798 1.096890 3.475538 2.180942 1.765745 0.000000 4.819856 3.771899 2.805359 5.976655 2.513381 2.958715 1.536347 2.532929 3.358112 3.954984 0.000000 3.891861 2.584978 3.052800 4.803129 2.138914 2.785828 1.098112 3.363088 2.591312 3.776979 2.174329 0.000000 3.683203 2.636966 2.466098 4.615553 2.154232 3.472474 1.095460 3.956554 3.773620 4.297374 2.183998 1.765290 0.000000 5.267034 4.281696 3.388191 6.448776 2.962498 2.548644 2.551671 1.545095 2.826239 3.504171 1.545151 2.829456 3.507570 0.000000 5.225598 4.609111 3.808172 6.348658 3.469126 2.171013 3.957161 1.095727 2.502637 2.517733 3.485687 4.181158 4.993641 2.176812 0.000000 4.633270 4.154182 2.643456 5.856191 2.796871 2.166555 3.375350 1.098835 3.077555 2.492434 2.812712 4.042132 4.193713 2.171607 1.757809 0.000000 5.693558 4.561568 3.801212 6.786496 3.464240 3.952390 2.169919 3.485058 4.174466 4.991249 1.095671 2.499177 2.522654 2.175938 4.321979 3.811698 0.000000 4.961366 4.123783 2.639169 6.151420 2.795060 3.374201 2.166414 2.813579 4.039800 4.195331 1.098752 3.076595 2.493896 2.171485 3.812568 2.647703 1.757328 0.000000 5.489223 4.384225 4.003366 6.579211 3.303647 2.759971 2.764110 2.144128 2.587553 3.767557 2.144612 2.592480 3.772720 1.100086 2.479458 3.056140 2.478854 3.056320 0.000000 6.678354 5.757107 4.597737 7.887842 4.378181 3.903172 3.905911 2.542237 4.221873 4.714908 2.543385 4.224755 4.719082 1.518016 2.766550 2.781140 2.767501 2.781137 2.129225 0.000000 7.785461 6.778795 5.867401 8.953592 5.496739 4.889490 4.894658 3.607135 4.951112 5.717263 3.611077 4.956559 5.725628 2.535477 3.526370 4.036732 3.532129 4.039125 2.571183 1.400196 0.000000 7.121159 6.364670 4.811561 8.364870 4.909757 4.579340 4.579250 3.146464 5.154887 5.228359 3.144853 5.155074 5.228361 2.545551 3.428111 2.858062 3.425290 2.854995 3.422208 1.403062 2.405380 0.000000 9.069672 8.105073 7.032541 10.260799 6.774402 6.168368 6.172998 4.781654 6.296000 6.924982 4.785281 6.300822 6.933059 3.825797 4.605244 5.020059 4.610749 5.022136 3.966252 2.435055 1.396327 2.784564 0.000000 7.768341 6.683487 6.104000 8.869773 5.546535 4.879031 4.885889 3.825834 4.697435 5.753175 3.831052 4.704933 5.764023 2.728794 3.677546 4.501048 3.685447 4.504589 2.300053 2.152933 1.087977 3.393061 2.152854 0.000000 8.502831 7.759153 6.174782 9.748066 6.304193 5.922894 5.923368 4.441472 6.455924 6.524201 4.441022 6.456588 6.525424 3.830351 4.528360 4.127532 4.527320 4.125585 4.563651 2.434428 2.782369 1.394562 2.411437 3.870334 0.000000 6.539489 5.919814 4.145963 7.783633 4.464206 4.316137 4.313183 3.021083 5.081494 4.859544 3.016172 5.079218 4.854693 2.752710 3.513775 2.404857 3.506639 2.397645 3.801007 2.160291 3.395278 1.087335 3.871832 4.297620 2.146850 0.000000 9.391348 8.538721 7.167773 10.621789 7.122643 6.611099 6.613722 5.126027 6.949836 7.277942 5.127831 6.952575 7.282893 4.336820 5.029433 5.061549 5.031992 5.061863 4.784923 2.818821 2.418559 2.419783 1.395140 3.401490 1.396843 3.399525 0.000000 9.933486 8.923293 7.991660 11.097254 7.650151 6.989025 6.994665 5.664040 6.989701 7.754600 5.668565 6.995620 7.764528 4.688330 5.390562 6.001797 5.397652 6.004704 4.630847 3.414710 2.153493 3.871444 1.086909 2.473366 3.399443 4.958730 2.156695 0.000000 8.996565 8.358529 6.609185 10.241377 6.897696 6.600961 6.599967 5.147737 7.246739 7.109248 5.146004 7.246024 7.108036 4.696218 5.274309 4.633745 5.271375 4.630390 5.526946 3.414763 3.869279 2.151651 3.398669 4.957251 1.086934 2.464880 2.157409 4.301246 0.000000 10.451990 9.616691 8.202022 11.686328 8.193966 7.676287 7.678820 6.177137 8.018308 8.310251 6.178955 8.020953 8.315252 5.423441 6.028269 6.062590 6.030929 6.062874 5.849722 3.905442 3.405033 3.405204 2.157939 4.300088 2.158822 4.295691 1.086622 2.489327 2.488740 0.000000 1.402202 2.521685 2.573485 2.001597 2.985633 3.601249 4.343368 4.741388 4.250782 3.114285 5.328209 4.910587 4.437108 5.722477 5.435528 4.566054 6.295512 5.200564 6.159672 6.978414 8.202299 7.168995 9.387144 8.347148 8.494874 6.434515 9.521053 10.323305 8.839726 10.538560 0.000000 2.083868 3.175210 3.217079 2.492757 3.543615 3.713919 5.023587 4.828164 4.330296 2.934335 5.897160 5.520934 5.294025 6.026060 5.327283 4.650940 6.924532 5.799679 6.436632 7.230220 8.412301 7.420962 9.571652 8.549121 8.709105 6.719390 9.708085 10.488049 9.050076 10.708191 1.097390 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3154,.2409,.02;-3.3796,-.6797,-.0983;-2.0591,.7598,-.8133;-5.5355,.0168,.1447;-2.0141,-.1766,-.2389;-1.4068,.0798,1.1385;-1.2341,-1.226,-1.0201;.0658,.4979,1.0085;-1.4888,-.8436,1.7267;-1.9841,.8501,1.6644;.2396,-.8123,-1.1523;-1.3118,-2.1819,-.4852;-1.6928,-1.3681,-2.0047;.8878,-.5503,.2256;.5025,.647,2.0023;.1278,1.4663,.493;.7995,-1.5895,-1.684;.3113,.0966,-1.7655;.8356,-1.4916,.7926;2.3503,-.1607,.1083;3.3487,-.9599,.6785;2.7401,1.0039,-.5701;4.697,-.6113,.577;3.0664,-1.8672,1.2085;4.0852,1.357,-.6747;1.9862,1.6433,-1.023;5.0701,.5497,-.1007;5.4541,-1.2478,1.0276;4.3648,2.2636,-1.2051;6.1184,.8241,-.1819;-4.3893,1.6304,-.1536;-4.4597,2.1676,.8006; 1.9002908 0.1994155 0.1950772 1 -693.480488342 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935209. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 1.78D+02 6.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 6.62D+01 2.37D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 5.71D-01 9.41D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 2.21D-03 4.99D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 3.16D-06 2.86D-04. 70 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 2.74D-09 5.60D-06. 6 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 2.01D-12 1.72D-07. 2 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 1.37D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.24D-15 Solved reduced A of dimension 558 with 99 vectors. Isotropic polarizability for W= 0.000000 145.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1657.400S 2026-05-19T21:44:02.000 -19.21483 -19.16909 -10.32707 -10.26691 -10.23317 -10.20612 -10.20422 -10.20092 -10.20086 -10.20068 -10.19919 -10.19507 -10.19455 -10.19367 -10.19325 -10.19312 -1.12201 -1.04453 -0.86818 -0.84666 -0.78640 -0.76416 -0.74809 -0.73100 -0.72322 -0.65355 -0.63517 -0.61320 -0.59623 -0.57997 -0.56856 -0.52132 -0.50598 -0.49464 -0.47559 -0.47131 -0.46055 -0.45414 -0.44834 -0.43585 -0.42374 -0.42047 -0.40456 -0.40051 -0.39214 -0.37313 -0.36691 -0.36524 -0.36067 -0.35124 -0.33762 -0.33514 -0.32399 -0.31141 -0.30423 -0.25427 -0.24665 -0.23158 -0.07935 -0.00680 -0.00412 0.01154 0.06728 0.07978 0.08554 0.10326 0.11414 0.12946 0.13561 0.14020 0.14620 0.15084 0.15669 0.16269 0.16503 0.16776 0.17286 0.18111 0.18918 0.19339 0.22079 0.22812 0.24278 0.24804 0.25177 0.26297 0.27063 0.27567 0.30160 0.32308 0.33079 0.33785 0.35091 0.38557 0.45878 0.48338 0.49305 0.51106 0.51781 0.52055 0.52694 0.53357 0.54358 0.55517 0.56184 0.56253 0.57632 0.59001 0.59177 0.59979 0.60313 0.60655 0.61068 0.61443 0.61783 0.62428 0.63813 0.64408 0.66096 0.66583 0.67696 0.70097 0.71142 0.72118 0.73644 0.74794 0.76718 0.78561 0.80398 0.82357 0.82563 0.83217 0.83676 0.84345 0.84826 0.84925 0.86180 0.87953 0.88669 0.89111 0.89831 0.90861 0.92100 0.92723 0.93304 0.93897 0.95504 0.96359 0.96458 0.98100 0.99653 1.00944 1.02138 1.03536 1.06075 1.09624 1.10349 1.11565 1.13841 1.16676 1.18036 1.19168 1.21202 1.25403 1.26125 1.29840 1.32790 1.34568 1.37174 1.39805 1.40368 1.42795 1.43416 1.45784 1.47617 1.48086 1.49074 1.50226 1.51076 1.55522 1.57213 1.63409 1.64527 1.65831 1.67284 1.70178 1.72310 1.73611 1.73765 1.78265 1.80035 1.81846 1.82066 1.82652 1.84471 1.85985 1.87243 1.87753 1.90444 1.92310 1.94170 1.95982 1.96362 1.97438 1.97607 1.98813 2.01327 2.02774 2.03416 2.05354 2.06646 2.07212 2.09783 2.11154 2.12532 2.14276 2.14484 2.17609 2.18799 2.21472 2.25636 2.26485 2.28434 2.30097 2.30190 2.30860 2.33968 2.35223 2.38825 2.40707 2.44409 2.45830 2.48582 2.51483 2.53443 2.57615 2.58156 2.60465 2.63637 2.64438 2.67051 2.69466 2.70303 2.72249 2.73276 2.74595 2.75300 2.77254 2.80434 2.81886 2.92284 2.96127 3.06538 3.07301 3.18362 3.40591 3.96629 4.08509 4.09181 4.11170 4.12855 4.17114 4.22115 4.24781 4.29605 4.32703 4.39608 4.49070 4.54928 4.60364 4.62053 4.71177 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 C O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.608102 -0.449282 0.156340 -0.452673 0.103109 -0.278024 -0.280000 -0.271832 0.153699 0.140745 -0.274822 0.152139 0.158570 -0.181247 0.152342 0.139477 0.152894 0.139819 0.127478 0.185738 -0.195529 -0.184903 -0.127045 0.124905 -0.130784 0.124825 -0.129870 0.131144 0.131304 0.130962 -0.236582 0.178999 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.608102 -0.449282 -0.452673 0.259450 0.016420 0.030710 0.019986 0.017891 -0.053769 0.185738 -0.070625 -0.060078 0.004098 0.000521 0.001092 -0.057582 0.00000 202.356 0.853 133.403 0.547 -15.415 101.625 267.080 15.839 239.684 -0.339 -43.663 158.824 -4.3167 -0.0008 -0.0003 0.0003 0.5620 3.6463 30.8147 40.3215 50.7627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8089 40.3209 50.7622 73.3323 108.2285 125.0467 194.0385 232.8325 244.0885 276.6320 297.4163 332.1569 377.8982 417.5861 427.9319 465.9638 476.5437 489.4203 497.3435 547.7524 615.7088 635.4036 663.2815 716.4665 775.4894 796.1682 811.8756 847.2213 859.2661 866.8058 896.9320 911.1425 917.1339 935.5826 942.6674 965.8473 991.2996 996.3826 1016.0826 1018.7738 1038.3859 1060.0063 1066.3973 1082.9787 1109.1411 1110.5167 1156.3258 1177.5687 1202.0746 1225.7822 1231.1286 1256.7037 1279.6085 1298.9433 1325.6146 1347.0416 1354.4423 1365.0212 1370.5894 1380.5183 1397.1968 1413.2582 1421.3399 1429.4682 1493.9405 1503.8712 1514.0097 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