Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-wB97x-D/def2-SVP ES64L-G16RevA.03 18-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 238.1766999999999 0 1 AuxInfo=1/0/N:3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;30;1;4;31;2;10;12;14;15;16;21;23;25;26;27;29;32/rA:32nN0H0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9861,-1.1655,1.1852;-2.4928,-1.7408,1.8519;-.6906,-.7502,1.4635;-.1083,-.9784,2.509;-.2393,-.0003,.2686;.8123,.9871,.2816;.9189,1.9387,-.7598;1.8168,.9736,1.2799;1.979,2.8393,-.798;.1572,1.9696,-1.5418;2.8747,1.8755,1.2302;1.7417,.2371,2.081;2.966,2.8101,.1929;2.0389,3.5697,-1.6084;3.6456,1.8427,2.0039;3.8018,3.5125,.1566;-3.8438,-.2241,-.1467;-4.2691,.5456,.9429;-4.6691,-.33,-1.2746;-5.5082,1.186,.9116;-3.6185,.6409,1.8151;-5.907,.3139,-1.305;-4.3315,-.9196,-2.1298;-6.3311,1.0711,-.2113;-5.8322,1.7797,1.7692;-6.5434,.2234,-2.1882;-7.3007,1.5731,-.2344;-1.3933,.0099,-.665;-1.4021,.3581,-1.6943;-2.4716,-.8931,-.1426;-2.504,-2.0581,-.9591;-3.3049,-2.5652,-.7498; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/cleave_OH/5hydroxy-pyrrol2one.log nprocshared=44 mem=120GB chk=0.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCE)-wB97x-D/def2-SVP 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 1 1 1 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 22 22 24 28 28 30 31 2 3 30 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 30 20 21 22 23 24 25 24 26 27 29 30 31 32 1.016 1.3886 1.4398 1.2183 1.4811 1.4425 1.4845 1.4148 1.4163 1.3915 1.0921 1.391 1.0907 1.3989 1.0926 1.3993 1.0927 1.0923 1.4002 1.4016 1.5265 1.3952 1.0923 1.3957 1.0923 1.3968 1.0922 1.3962 1.0923 1.0921 1.0866 1.5004 1.423 0.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 3 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 18 18 19 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 5 5 29 1 1 1 17 17 28 30 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 30 30 30 30 30 30 31 3 30 30 4 5 5 6 28 28 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 19 30 30 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 30 30 17 28 31 28 31 31 32 120.2069 122.9658 116.2857 124.1872 105.9075 129.8998 124.1564 105.9005 124.5855 120.58 121.1218 118.152 120.8625 119.5738 119.5632 120.5341 118.3766 121.0884 120.3009 119.6563 120.0426 120.6111 119.4585 119.9265 119.5374 120.1901 120.2725 119.2633 120.7851 119.8947 120.3058 119.2358 120.4582 120.3329 119.2609 120.406 120.2343 119.6945 120.0711 120.1647 119.7412 120.0941 119.6946 120.1464 120.1589 127.1762 109.6067 121.1239 112.864 101.1058 112.453 112.4166 109.6813 108.0131 108.8243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 30 30 2 2 2 3 3 3 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 19 19 30 30 18 18 30 30 18 18 18 19 19 19 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 5 5 5 29 29 29 1 17 28 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 30 30 30 3 3 3 3 30 30 30 30 30 30 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 30 30 30 30 30 30 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 30 30 30 30 30 30 31 31 31 4 5 4 5 17 28 31 17 28 31 6 28 6 28 7 8 7 8 29 30 29 30 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 1 28 31 1 28 31 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 1 17 31 1 17 31 32 32 32 -3.5183 177.2638 -175.3259 5.4562 57.9906 178.2906 -66.7418 -130.4498 -10.1499 104.8177 157.0314 2.0018 -22.1253 -177.1549 -160.5408 23.9349 -10.0884 174.3873 -171.7557 -8.2592 33.3518 -163.1517 -175.9036 4.3436 -0.2489 179.9982 175.6777 -3.9764 0.0477 -179.6064 0.4868 -179.6555 -179.7604 0.0974 -0.084 -179.3672 179.5607 0.2774 -0.5153 179.4992 179.6275 -0.358 0.3155 -179.699 179.5954 -0.4191 0.7904 -179.0223 178.0431 -1.7696 -0.6463 179.195 -177.9238 1.9174 26.2344 -87.3487 152.4649 -156.5302 89.8867 -30.2997 -0.4086 179.6851 179.4017 -0.5045 0.119 -179.8845 -179.7204 0.2761 -0.1257 -179.9893 179.7801 -0.0834 0.2699 -179.8666 -179.7266 0.1369 10.7516 131.3688 -107.4845 175.42 -63.9628 57.184 80.6142 -45.8495 -168.6818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00454 0.00873 0.01114 0.01151 0.01227 0.01408 0.01433 0.01758 0.01968 0.02012 0.02066 0.02088 0.02103 0.02117 0.02121 0.02128 0.02133 0.02135 0.02139 0.02142 0.02143 0.02155 0.02156 0.02176 0.02346 0.05196 0.06621 0.07167 0.10115 0.13235 0.15260 0.15923 0.15954 0.15994 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16068 0.16167 0.20448 0.21978 0.21998 0.22000 0.22015 0.23242 0.23506 0.23931 0.24479 0.25085 0.25694 0.28912 0.30138 0.31456 0.34472 0.34504 0.34514 0.34544 0.34549 0.34554 0.34556 0.34566 0.34593 0.34663 0.35218 0.35664 0.37802 0.38943 0.39736 0.41004 0.41757 0.41857 0.43121 0.43839 0.44767 0.45018 0.45238 0.45742 0.45882 0.46112 0.46375 0.46501 0.47365 0.49715 0.53265 0.96414 -2.77502850e-08 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 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 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 1.91622 2.57427 2.73097 2.29487 2.85808 2.78311 2.53041 2.65415 2.65260 2.63088 2.06482 2.63450 2.06026 2.63826 2.06461 2.63535 2.06468 2.06466 2.64382 2.64355 2.89848 2.63397 2.06383 2.63607 2.06299 2.63718 2.06451 2.63482 2.06459 2.06448 2.06074 2.86558 2.64336 1.82804 2.13455 2.15376 1.98923 2.20132 1.84558 2.23620 2.16777 1.87780 2.23751 2.09639 2.11478 2.07195 2.10668 2.08774 2.08866 2.10181 2.08448 2.09689 2.09681 2.08947 2.09688 2.10109 2.08649 2.09561 2.08798 2.09724 2.09795 2.07967 2.11529 2.08712 2.10098 2.09295 2.08925 2.10163 2.08750 2.09405 2.09853 2.08805 2.09660 2.09754 2.08855 2.09709 2.08796 2.09724 2.09799 2.23277 1.94776 2.10250 1.95851 1.76418 1.97044 1.93344 1.94667 1.88099 1.89210 0.08676 -3.04208 3.11797 -0.01087 0.98732 3.04791 -1.23063 -2.04251 0.01809 2.02273 3.12462 -0.00242 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0.00008 0.00010 -0.00008 -0.00012 -0.00003 -0.00007 0.00014 0.00008 0.00009 0.00003 -0.00008 0.00002 -0.00004 0.00006 -0.00003 -0.00008 0.00003 -0.00002 0.00014 0.00006 0.00004 -0.00004 -0.00008 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00019 -0.00017 -0.00017 -0.00021 -0.00019 -0.00019 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00007 0.00008 0.00008 0.00008 0.00010 0.00011 0.00008 0.00009 1.91622 2.57426 2.73097 2.29488 2.85809 2.78313 2.53040 2.65414 2.65260 2.63088 2.06482 2.63450 2.06025 2.63826 2.06461 2.63535 2.06468 2.06466 2.64381 2.64356 2.89849 2.63397 2.06384 2.63608 2.06299 2.63718 2.06451 2.63483 2.06459 2.06448 2.06074 2.86557 2.64334 1.82804 2.13458 2.15378 1.98925 2.20133 1.84556 2.23622 2.16775 1.87781 2.23752 2.09642 2.11476 2.07195 2.10668 2.08776 2.08864 2.10182 2.08446 2.09690 2.09682 2.08946 2.09688 2.10108 2.08649 2.09561 2.08798 2.09724 2.09795 2.07967 2.11527 2.08713 2.10098 2.09293 2.08927 2.10163 2.08751 2.09405 2.09853 2.08805 2.09660 2.09753 2.08856 2.09709 2.08796 2.09724 2.09799 2.23276 1.94777 2.10251 1.95852 1.76417 1.97043 1.93342 1.94669 1.88098 1.89209 0.08632 -3.04261 3.11829 -0.01064 0.98792 3.04849 -1.23007 -2.04267 0.01789 2.02252 3.12441 -0.00260 -0.00418 -3.13119 -2.66709 0.48609 0.45682 -2.67319 -3.10880 0.01409 0.04814 -3.11217 -3.12002 0.03724 0.01026 -3.11566 3.12015 -0.02490 -0.01002 3.12813 -0.00425 -3.13817 3.12166 -0.01225 0.00380 -3.13712 -3.13432 0.00795 -0.00216 -3.13814 3.13172 -0.00426 0.00239 3.13836 -3.13989 -0.00391 0.01048 -3.13193 3.10123 -0.04118 -0.01224 3.13001 -3.10382 0.03843 0.48569 -1.47163 2.71634 -2.70696 1.61891 -0.47631 -0.00272 3.13730 3.13969 -0.00348 0.00624 -3.13737 -3.13601 0.00355 -0.00341 3.13972 3.13977 -0.00029 0.00165 -3.14147 -3.13790 0.00216 -0.01935 2.05936 -2.08978 3.10512 -1.09935 1.03469 1.31059 -0.91364 -3.03947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000629 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.386365e-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 1 1 1 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 22 22 24 28 28 30 31 2 3 30 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 30 20 21 22 23 24 25 24 26 27 29 30 31 32 1.014 1.3622 1.4452 1.2144 1.5124 1.4728 1.339 1.4045 1.4037 1.3922 1.0927 1.3941 1.0902 1.3961 1.0925 1.3946 1.0926 1.0926 1.399 1.3989 1.5338 1.3938 1.0921 1.395 1.0917 1.3955 1.0925 1.3943 1.0925 1.0925 1.0905 1.5164 1.3988 0.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 18 18 19 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 5 5 29 1 1 1 17 17 28 30 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 28 28 30 30 30 30 30 30 31 3 30 30 4 5 5 6 28 28 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 19 30 30 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 30 30 17 28 31 28 31 31 32 122.3006 123.4016 113.9746 126.1265 105.7439 128.1249 124.2038 107.5901 128.2 120.1146 121.1682 118.7139 120.7039 119.6188 119.6712 120.425 119.432 120.1428 120.1385 119.7176 120.1424 120.3836 119.5471 120.0694 119.6323 120.1631 120.2038 119.1564 121.1971 119.5829 120.3774 119.9174 119.7052 120.4143 119.6052 119.9805 120.2371 119.6363 120.1266 120.1799 119.6653 120.1547 119.6312 120.1628 120.2059 127.9283 111.5986 120.4646 112.2141 101.0803 112.8981 110.778 111.5357 107.7728 108.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 30 30 2 2 2 3 3 3 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 19 19 30 30 18 18 30 30 18 18 18 19 19 19 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 5 5 5 29 29 29 1 17 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 30 30 3 3 3 3 30 30 30 30 30 30 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 30 30 30 30 30 30 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 30 30 30 30 30 30 31 31 4 5 4 5 17 28 31 17 28 31 6 28 6 28 7 8 7 8 29 30 29 30 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 1 28 31 1 28 31 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 1 17 31 1 17 31 32 32 4.9711 -174.2986 178.6467 -0.6229 56.5694 174.6325 -70.5099 -117.0269 1.0362 115.8938 179.0278 -0.1385 -0.2223 -179.3886 -152.8093 27.8575 26.1794 -153.1537 -178.1242 0.8029 2.7532 -178.3197 -178.7593 2.1408 0.5901 -178.5098 178.7632 -1.4311 -0.5791 179.2266 -0.2392 -179.805 178.8603 -0.7055 0.2194 -179.7389 -179.5848 0.4568 -0.1317 -179.8058 179.4322 -0.2418 0.1414 179.8153 -179.9004 -0.2265 0.6009 -179.4455 177.6886 -2.3578 -0.7019 179.3363 -177.8374 2.2008 27.8389 -84.3081 155.6448 -155.0856 92.7674 -27.2797 -0.1556 179.7542 179.8908 -0.1994 0.3578 -179.7579 -179.6806 0.2037 -0.1958 179.8925 179.8948 -0.0168 0.0951 -179.9933 -179.7886 0.123 -1.1121 117.9892 -119.7405 177.9061 -62.9926 59.2777 75.0848 -52.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1766999999999 AuxInfo=1/0/N:3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;30;1;4;31;2;10;12;14;15;16;21;23;25;26;27;29;32/rA:32nN0H0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9861,-1.1655,1.1852;-2.4928,-1.7408,1.8519;-.6906,-.7502,1.4635;-.1083,-.9784,2.509;-.2393,-.0003,.2686;.8123,.9871,.2816;.9189,1.9387,-.7598;1.8168,.9736,1.2799;1.979,2.8393,-.798;.1572,1.9696,-1.5418;2.8747,1.8755,1.2302;1.7417,.2371,2.081;2.966,2.8101,.1929;2.0389,3.5697,-1.6084;3.6456,1.8427,2.0039;3.8017,3.5125,.1566;-3.8438,-.2241,-.1467;-4.2691,.5456,.9429;-4.6691,-.33,-1.2746;-5.5082,1.186,.9116;-3.6185,.6409,1.8151;-5.907,.3139,-1.305;-4.3315,-.9196,-2.1298;-6.3311,1.0711,-.2113;-5.8322,1.7797,1.7691;-6.5434,.2234,-2.1882;-7.3007,1.5731,-.2344;-1.3933,.0099,-.665;-1.4021,.3581,-1.6943;-2.4716,-.8931,-.1426;-2.504,-2.0581,-.9591;-3.3049,-2.5652,-.7498; 0.000000 1.015983 0.000000 1.388551 2.092810 0.000000 2.305124 2.588203 1.218344 0.000000 2.291086 3.257960 1.481097 2.448055 0.000000 3.644309 4.564061 2.583354 3.109954 1.442542 0.000000 4.675277 5.656815 3.842376 4.499976 2.481730 1.414755 0.000000 4.364260 5.125203 3.048364 3.004494 2.489713 1.416271 2.428595 0.000000 5.974415 6.927947 5.012579 5.465178 3.757934 2.440822 1.391516 2.797321 0.000000 4.675349 5.683888 4.140959 5.016957 2.704698 2.172367 1.092060 3.421706 2.151376 0.000000 5.733806 6.501802 4.433965 4.321797 3.760307 2.437725 2.790909 1.391011 2.417646 3.882949 0.000000 4.082444 4.679281 2.696767 2.254616 2.695404 2.159598 3.412076 1.090729 3.887949 4.316959 2.165978 0.000000 6.427568 7.298061 5.259415 5.400796 4.263604 2.823107 2.420264 2.423855 1.398941 3.406606 1.399260 3.418169 0.000000 6.813743 7.791766 5.962258 6.499916 4.632345 3.427360 2.152829 3.889925 1.092610 2.470940 3.409809 4.980542 2.163630 0.000000 6.437018 7.109423 5.081145 4.722836 4.636810 3.424317 3.883571 2.150330 3.409063 4.975608 1.092702 2.491667 2.162754 4.314281 0.000000 7.512709 8.372116 6.329310 6.402375 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2.71219 2.73106 2.73472 2.75174 2.77411 2.81011 2.82016 2.82233 2.82366 2.82579 2.84367 2.85205 2.95319 2.96042 2.96386 2.97068 2.97658 3.00967 3.02475 3.03466 3.10204 3.10699 3.13258 3.18630 3.20646 3.22434 3.23572 3.27835 3.29289 3.34219 3.37201 3.47172 3.51584 3.62951 3.71790 3.72442 3.79698 3.86019 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 N H C O C C C C C H C H C H H H C C C C H C H C H H H C H C O H -0.225905 0.170643 0.228742 -0.272804 -0.043581 0.024837 -0.061569 -0.047465 -0.038228 0.037241 -0.037838 0.033473 -0.033523 0.045023 0.045000 0.046930 -0.000720 -0.064868 -0.063549 -0.034060 0.038699 -0.034607 0.033618 -0.033886 0.047008 0.047142 0.048557 -0.024458 0.056806 0.194486 -0.286249 0.205105 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3669 0.1660 -2.5519 5.0606 -79.8510 -101.3411 -113.6503 7.1699 0.5883 -2.9922 18.4298 -3.0603 -15.3695 7.1699 0.5883 -2.9922 388.4476 -158.0896 -101.5219 152.3453 -34.1514 -19.8222 142.0903 -45.5780 -26.6382 -5.2619 -6337.7741 -1354.9269 -979.6944 -422.8954 -22.4019 -207.8696 -42.4623 -182.9827 24.9821 -1273.5595 -1220.1347 -380.5218 49.7102 -114.9270 -106.0464 0 -821.9061607 8.507E-9 6.011E-6 13.7020943,-2.275221,-11.4268734,5.3306419,0.437393,-2.2246109 C01 [X(C16H13N1O2)] -1.7180863 0.065315 -1.0040134 -0.000014251 0.000025373 0.000010254 0.000007721 -0.000012311 -0.000006649 -0.000001753 0.000005667 0.000000936 0.000004852 -0.000002669 0.000006533 -0.000007445 -0.000015321 -0.000007223 0.000002357 0.000012895 -0.000000738 -0.000005074 0.000000881 0.000009035 0.000001170 -0.000001877 -0.000000210 0.000006403 -0.000004657 -0.000001561 0.000003182 -0.000001670 -0.000001657 0.000001118 -0.000002477 0.000003193 -0.000003133 0.000001017 -0.000000571 -0.000005032 0.000003625 0.000006544 0.000000619 0.000000373 0.000002570 -0.000001348 0.000001555 0.000004717 -0.000000014 0.000000273 0.000003122 -0.000005309 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Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 238.1766999999999 AuxInfo=1/0/N:3;5;6;7;8;9;11;13;17;18;19;20;22;24;28;30;1;4;31;2;10;12;14;15;16;21;23;25;26;27;29;32/rA:32nN0H0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0084,-1.2289,1.2493;-2.5508,-1.7642,1.9183;-.8636,-.577,1.5958;-.3158,-.6184,2.6788;-.4486,.2039,.3688;.7365,1.0758,.304;.7639,2.1629,-.5849;1.8602,.8354,1.1101;1.8878,2.9796,-.6746;-.1119,2.3783,-1.2017;2.9839,1.6554,1.0178;1.8468,.0023,1.8133;3.0032,2.7276,.1262;1.8904,3.8229,-1.3693;3.8523,1.4526,1.649;3.8842,3.3702,.0583;-3.8117,-.2716,-.1466;-4.2419,.5459,.9041;-4.619,-.4044,-1.2814;-5.4652,1.2093,.8256;-3.6173,.6656,1.7919;-5.8441,.2584,-1.358;-4.2854,-1.0318,-2.1102;-6.2711,1.066,-.3047;-5.7911,1.8415,1.6548;-6.4666,.1429,-2.2483;-7.2306,1.5851,-.3642;-1.3517,-.0385,-.5897;-1.3573,.3332,-1.6148;-2.4461,-.9686,-.1031;-2.4264,-2.1104,-.9109;-3.1787,-2.6685,-.6693; SMD(DCE)-wB97x-D/def2-SVP 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 R34 1 1 1 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 22 22 24 28 28 30 31 2 3 30 4 5 6 28 7 8 9 10 11 12 13 14 13 15 16 18 19 30 20 21 22 23 24 25 24 26 27 29 30 31 32 1.014 1.3622 1.4452 1.2144 1.5124 1.4728 1.339 1.4045 1.4037 1.3922 1.0927 1.3941 1.0902 1.3961 1.0925 1.3946 1.0926 1.0926 1.399 1.3989 1.5338 1.3938 1.0921 1.395 1.0917 1.3955 1.0925 1.3943 1.0925 1.0925 1.0905 1.5164 1.3988 0.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 18 18 19 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 5 5 29 1 1 1 17 17 28 30 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 30 30 2 2 2 3 3 3 1 1 4 4 3 3 28 28 3 3 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 19 19 30 30 18 18 30 30 18 18 18 19 19 19 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 5 5 5 29 29 29 1 17 28 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 28 28 28 28 28 28 30 30 30 3 3 3 3 30 30 30 30 30 30 5 5 5 5 6 6 6 6 28 28 28 28 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 30 30 30 30 30 30 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 30 30 30 30 30 30 31 31 31 4 5 4 5 17 28 31 17 28 31 6 28 6 28 7 8 7 8 29 30 29 30 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 20 21 20 21 22 23 22 23 1 28 31 1 28 31 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 1 17 31 1 17 31 32 32 32 4.9711 -174.2986 178.6467 -0.6229 56.5694 174.6325 -70.5099 -117.0269 1.0362 115.8938 179.0278 -0.1385 -0.2223 -179.3886 -152.8093 27.8575 26.1794 -153.1537 -178.1242 0.8029 2.7532 -178.3197 -178.7593 2.1408 0.5901 -178.5098 178.7632 -1.4311 -0.5791 179.2266 -0.2392 -179.805 178.8603 -0.7055 0.2194 -179.7389 -179.5848 0.4568 -0.1317 -179.8058 179.4322 -0.2418 0.1414 179.8153 -179.9004 -0.2265 0.6009 -179.4455 177.6886 -2.3578 -0.7019 179.3363 -177.8374 2.2008 27.8389 -84.3081 155.6448 -155.0856 92.7674 -27.2797 -0.1556 179.7542 179.8908 -0.1994 0.3578 -179.7579 -179.6806 0.2037 -0.1958 179.8925 179.8948 -0.0168 0.0951 -179.9933 -179.7886 0.123 -1.1121 117.9892 -119.7405 177.9061 -62.9926 59.2777 75.0848 -52.3526 -174.1543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00227 0.00402 0.00566 0.00834 0.01344 0.01459 0.01661 0.01710 0.01775 0.01827 0.01848 0.01882 0.01936 0.02205 0.02368 0.02483 0.02516 0.02630 0.02641 0.02810 0.02814 0.02988 0.03012 0.03061 0.03078 0.04814 0.06352 0.07091 0.09887 0.10082 0.10314 0.10732 0.10793 0.11240 0.11444 0.11565 0.11853 0.12108 0.12137 0.12301 0.12636 0.12878 0.16882 0.17335 0.19057 0.19176 0.19296 0.19557 0.19604 0.19729 0.20438 0.21375 0.22514 0.23001 0.25716 0.27401 0.29970 0.30183 0.30840 0.30868 0.33468 0.35771 0.36325 0.36381 0.36391 0.36394 0.36539 0.36571 0.36588 0.36817 0.36912 0.37188 0.38034 0.40812 0.40992 0.43276 0.43313 0.44136 0.44554 0.47676 0.48794 0.49096 0.49200 0.49335 0.52678 0.52706 0.52859 0.58636 0.87804 Angle between quadratic step and forces= 65.75 degrees. 1 2 0.00104564 0.00000071 0.00000077 0.00000051 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 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 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 1.91622 2.57427 2.73097 2.29487 2.85808 2.78311 2.53041 2.65415 2.65260 2.63088 2.06482 2.63450 2.06026 2.63826 2.06461 2.63535 2.06468 2.06466 2.64382 2.64355 2.89848 2.63397 2.06383 2.63607 2.06299 2.63718 2.06451 2.63482 2.06459 2.06448 2.06074 2.86558 2.64336 1.82804 2.13455 2.15376 1.98923 2.20132 1.84558 2.23620 2.16777 1.87780 2.23751 2.09639 2.11478 2.07195 2.10668 2.08774 2.08866 2.10181 2.08448 2.09689 2.09681 2.08947 2.09688 2.10109 2.08649 2.09561 2.08798 2.09724 2.09795 2.07967 2.11529 2.08712 2.10098 2.09295 2.08925 2.10163 2.08750 2.09405 2.09853 2.08805 2.09660 2.09754 2.08855 2.09709 2.08796 2.09724 2.09799 2.23277 1.94776 2.10250 1.95851 1.76418 1.97044 1.93344 1.94667 1.88099 1.89210 0.08676 -3.04208 3.11797 -0.01087 0.98732 3.04791 -1.23063 -2.04251 0.01809 2.02273 3.12462 -0.00242 -0.00388 -3.13092 -2.66703 0.48621 0.45692 -2.67304 -3.10885 0.01401 0.04805 -3.11227 -3.11994 0.03736 0.01030 -3.11558 3.12001 -0.02498 -0.01011 3.12809 -0.00417 -3.13819 3.12170 -0.01231 0.00383 -3.13704 -3.13435 0.00797 -0.00230 -3.13820 3.13168 -0.00422 0.00247 3.13837 -3.13985 -0.00395 0.01049 -3.13192 3.10125 -0.04115 -0.01225 3.13001 -3.10385 0.03841 0.48588 -1.47145 2.71651 -2.70676 1.61910 -0.47612 -0.00272 3.13730 3.13969 -0.00348 0.00625 -3.13737 -3.13602 0.00356 -0.00342 3.13972 3.13976 -0.00029 0.00166 -3.14148 -3.13790 0.00215 -0.01941 2.05930 -2.08987 3.10505 -1.09943 1.03459 1.31048 -0.91372 -3.03957 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 -0.00001 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00008 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00027 0.00013 0.00009 0.00006 -0.00006 0.00000 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00005 -0.00007 -0.00001 -0.00007 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00006 -0.00001 0.00007 0.00005 -0.00004 -0.00001 -0.00009 -0.00000 0.00009 0.00000 -0.00322 -0.00332 0.00157 0.00147 0.00364 0.00354 0.00361 -0.00122 -0.00133 -0.00125 -0.00099 -0.00097 -0.00110 -0.00108 0.00057 0.00054 0.00055 0.00051 0.00002 0.00017 0.00004 0.00019 -0.00008 -0.00015 -0.00005 -0.00012 0.00013 0.00010 0.00010 0.00007 -0.00005 0.00001 0.00001 0.00008 -0.00004 -0.00007 -0.00001 -0.00003 0.00011 0.00006 0.00005 -0.00001 -0.00007 -0.00001 -0.00004 0.00002 -0.00004 -0.00007 -0.00006 -0.00009 0.00005 0.00006 0.00008 0.00008 -0.00127 -0.00120 -0.00124 -0.00129 -0.00122 -0.00127 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00064 0.00064 0.00064 0.00077 0.00078 0.00077 0.00106 0.00100 0.00106 -0.00002 -0.00007 -0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00027 0.00012 0.00009 0.00006 -0.00006 0.00000 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00005 -0.00007 -0.00001 -0.00007 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00006 -0.00001 0.00007 0.00005 -0.00004 -0.00001 -0.00009 -0.00000 0.00009 0.00000 -0.00322 -0.00333 0.00157 0.00147 0.00364 0.00354 0.00361 -0.00122 -0.00133 -0.00125 -0.00099 -0.00097 -0.00110 -0.00108 0.00057 0.00054 0.00055 0.00051 0.00002 0.00017 0.00004 0.00019 -0.00008 -0.00015 -0.00005 -0.00012 0.00013 0.00010 0.00010 0.00007 -0.00005 0.00001 0.00001 0.00008 -0.00004 -0.00007 -0.00001 -0.00003 0.00011 0.00006 0.00005 -0.00001 -0.00007 -0.00001 -0.00004 0.00002 -0.00004 -0.00007 -0.00006 -0.00009 0.00005 0.00006 0.00008 0.00008 -0.00127 -0.00120 -0.00124 -0.00129 -0.00122 -0.00127 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00064 0.00064 0.00064 0.00077 0.00078 0.00077 0.00106 0.00100 0.00106 1.91621 2.57419 2.73097 2.29488 2.85810 2.78313 2.53039 2.65413 2.65261 2.63089 2.06482 2.63449 2.06026 2.63826 2.06461 2.63536 2.06468 2.06466 2.64378 2.64357 2.89847 2.63398 2.06383 2.63606 2.06299 2.63717 2.06451 2.63484 2.06459 2.06448 2.06074 2.86560 2.64333 1.82804 2.13482 2.15389 1.98932 2.20138 1.84552 2.23620 2.16772 1.87783 2.23752 2.09642 2.11474 2.07196 2.10666 2.08775 2.08867 2.10182 2.08444 2.09692 2.09682 2.08946 2.09688 2.10107 2.08650 2.09561 2.08799 2.09723 2.09795 2.07969 2.11534 2.08705 2.10097 2.09288 2.08933 2.10162 2.08751 2.09406 2.09854 2.08805 2.09660 2.09753 2.08856 2.09709 2.08797 2.09724 2.09798 2.23271 1.94775 2.10258 1.95856 1.76415 1.97043 1.93335 1.94666 1.88108 1.89211 0.08354 -3.04541 3.11955 -0.00941 0.99096 3.05145 -1.22702 -2.04373 0.01676 2.02148 3.12363 -0.00339 -0.00498 -3.13200 -2.66645 0.48674 0.45746 -2.67252 -3.10883 0.01418 0.04810 -3.11207 -3.12002 0.03721 0.01025 -3.11570 3.12014 -0.02488 -0.01001 3.12816 -0.00423 -3.13817 3.12171 -0.01223 0.00379 -3.13710 -3.13435 0.00794 -0.00218 -3.13814 3.13173 -0.00423 0.00240 3.13836 -3.13989 -0.00394 0.01045 -3.13198 3.10119 -0.04125 -0.01220 3.13007 -3.10377 0.03849 0.48461 -1.47265 2.71527 -2.70804 1.61788 -0.47739 -0.00272 3.13729 3.13971 -0.00346 0.00622 -3.13740 -3.13605 0.00352 -0.00339 3.13973 3.13980 -0.00028 0.00165 -3.14147 -3.13791 0.00216 -0.01877 2.05994 -2.08923 3.10582 -1.09865 1.03536 1.31154 -0.91272 -3.03851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003376 0.001046 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.267276e-08 def2SVP (5D, 7F) 32 32 32 1.00e+00 60 F 0.000000 1.014021 0.000000 1.362242 2.088113 0.000000 2.298064 2.624193 1.214391 0.000000 2.293735 3.270090 1.512430 2.455615 0.000000 3.706763 4.634447 2.638319 3.101214 1.472759 0.000000 4.749140 5.716211 3.861452 4.421885 2.493461 1.404514 0.000000 4.387163 5.183453 3.106410 3.051136 2.505847 1.403697 2.416071 0.000000 6.049280 6.994866 5.037285 5.389561 3.775210 2.430577 1.392200 2.789997 0.000000 4.755625 5.730838 4.138160 4.907139 2.703275 2.164137 1.092657 3.408016 2.153641 0.000000 5.770270 6.567907 4.485603 4.337901 3.782878 2.428153 2.784655 1.394116 2.412308 3.877171 0.000000 4.086141 4.740280 2.780091 2.410629 2.719600 2.159403 3.404721 1.090245 3.880221 4.309528 2.158396 0.000000 6.483207 7.364446 5.294535 5.359821 4.282897 2.810328 2.416431 2.419725 1.396109 3.404331 1.394568 3.407483 0.000000 6.897725 7.857990 5.977871 6.401545 4.646404 3.417296 2.154045 3.882509 1.092544 2.474718 3.404670 4.972715 2.162093 0.000000 6.457410 7.170763 5.134336 4.766825 4.657908 3.414509 3.877229 2.153968 3.404479 4.969735 1.092582 2.480407 2.159961 4.310166 0.000000 7.569253 8.439851 6.362833 6.357378 5.375455 3.902898 3.407030 3.410005 2.162335 4.305911 2.161382 4.309733 1.092571 2.493711 2.491655 0.000000 2.473286 2.842842 3.438163 4.508324 3.435451 4.765029 5.201469 5.914083 6.582841 4.671584 7.158892 5.994611 7.450739 7.125593 8.058200 8.516622 0.000000 2.873640 3.037305 3.626650 4.463148 3.846096 5.042408 5.467126 6.112489 6.781454 4.984820 7.311355 6.180157 7.606366 7.315165 8.178807 8.644418 1.399047 0.000000 3.728218 4.045332 4.734039 5.852051 4.526042 5.778069 6.004272 7.016905 7.359168 5.297449 8.205633 7.179762 8.359940 7.762031 9.154134 9.399304 1.398908 2.412736 0.000000 4.251377 4.304619 4.995944 5.769891 5.136723 6.225123 6.457613 7.340542 7.710478 5.842462 8.463074 7.476498 8.631883 8.108858 9.356995 9.626571 2.423296 1.393837 2.785539 0.000000 2.544085 2.656602 3.027498 3.651753 3.504156 4.619346 5.204412 5.522439 6.460999 4.917588 6.719736 5.504247 7.131483 7.091998 7.512297 8.160472 2.161994 1.092134 3.404907 2.155042 0.000000 4.870565 5.066604 5.850466 6.901172 5.665301 6.836303 6.920273 8.110562 8.225186 6.113596 9.248175 8.322985 9.304554 8.516326 10.221920 10.311622 2.424589 2.786814 1.394951 2.411557 3.878928 0.000000 4.063231 4.446794 5.064577 6.234030 4.732140 5.957362 6.166680 7.185123 7.500688 5.465504 8.357494 7.353044 8.500503 7.890312 9.301938 9.530111 2.158154 3.402407 1.091687 3.877213 4.307401 2.158615 0.000000 5.084556 5.176192 5.962646 6.870563 5.924397 7.034078 7.125522 8.256773 8.388460 6.361005 9.367577 8.456832 9.431872 8.680082 10.317454 10.419807 2.804091 2.418547 2.417740 1.395535 3.405713 1.394289 3.406375 0.000000 4.888857 4.854917 5.489397 6.089236 5.733935 6.709830 6.934543 7.736443 8.104773 6.379762 8.800079 7.857816 8.970109 8.489823 9.651246 9.924644 3.410056 2.154597 3.878014 1.092489 2.475259 3.403814 4.969686 2.161362 0.000000 5.830181 6.027559 6.832966 7.917619 6.562707 7.698704 7.689437 9.005294 8.962084 6.817202 10.112697 9.253607 10.099339 9.173550 11.107837 11.084942 3.411343 3.879330 2.155945 3.404240 4.971449 1.092533 2.481207 2.160577 4.310004 0.000000 6.147622 6.190967 7.003913 7.869508 6.959858 8.011282 8.018321 9.240040 9.229548 7.211469 10.307726 9.468091 10.309017 9.445052 11.264967 11.265135 3.896563 3.408873 3.408748 2.161736 4.306939 2.161075 4.309335 1.092475 2.492792 2.492743 0.000000 2.286987 3.271978 2.303151 3.477433 1.339034 2.530045 3.053175 3.737627 4.428376 2.784293 4.924497 4.000835 5.208577 5.101881 5.858067 6.281265 2.510426 3.305411 3.359658 4.525562 3.361631 4.567224 3.450373 5.049904 5.317914 5.380134 6.103062 0.000000 3.326821 4.278643 3.373488 4.519512 2.185705 2.935579 2.984634 4.246236 4.291618 2.429785 5.246409 4.704070 5.270535 4.773415 6.248670 6.284630 2.923301 3.835481 3.360618 4.857796 4.101727 4.494736 3.268391 5.137998 5.711773 5.151919 6.134028 1.090496 0.000000 1.445167 2.174902 2.354587 3.521377 2.363758 3.804532 4.510239 4.824006 5.890454 4.225706 6.134049 4.800464 6.588592 6.585320 6.971516 7.676214 1.533809 2.555964 2.535362 3.836761 2.762891 3.824420 2.723095 4.337169 4.709143 4.690583 5.429595 1.516401 2.272763 0.000000 2.370290 2.853017 3.328250 4.423439 3.302310 4.651027 5.342791 5.580121 6.676560 5.058616 6.868219 5.490477 7.345936 7.351788 7.659665 8.414313 2.425772 3.694061 2.802741 4.823924 4.053376 4.182279 2.461236 5.023858 5.789798 4.815522 6.085707 2.356069 2.758603 1.398806 0.000000 2.668946 2.812109 3.855524 4.858941 4.096561 5.504210 6.236483 6.390219 7.587540 5.929467 7.714931 6.209075 8.244219 8.265827 8.473101 9.320979 2.533596 3.733438 2.752379 4.743471 4.167344 4.018108 2.445372 4.862413 5.706729 4.605174 5.882552 3.203334 3.636202 1.935744 0.967357 0.000000 0.7821114 0.2074206 0.1917252 1 -821.906160708 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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=3069863422. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.77D-14 1.01D-09 XBig12= 1.11D+02 5.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.77D-14 1.01D-09 XBig12= 8.24D+00 4.79D-01. 96 vectors produced by pass 2 Test12= 1.77D-14 1.01D-09 XBig12= 2.00D-01 7.50D-02. 96 vectors produced by pass 3 Test12= 1.77D-14 1.01D-09 XBig12= 2.40D-03 6.70D-03. 96 vectors produced by pass 4 Test12= 1.77D-14 1.01D-09 XBig12= 1.87D-05 4.01D-04. 96 vectors produced by pass 5 Test12= 1.77D-14 1.01D-09 XBig12= 1.24D-07 3.80D-05. 94 vectors produced by pass 6 Test12= 1.77D-14 1.01D-09 XBig12= 6.77D-10 2.38D-06. 34 vectors produced by pass 7 Test12= 1.77D-14 1.01D-09 XBig12= 2.98D-12 1.46D-07. 3 vectors produced by pass 8 Test12= 1.77D-14 1.01D-09 XBig12= 1.38D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 707 with 99 vectors. Isotropic polarizability for W= 0.000000 236.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7883.600S 2025-03-18T11:07:22.000 -10.31875 -10.31710 -10.31687 -10.31607 -10.30665 -10.30629 -10.30569 -10.30552 -10.30490 -10.30451 -10.30291 -10.30249 -10.30179 -10.30139 -1.15020 -1.12939 -1.03223 -0.95835 -0.95637 -0.90064 -0.86166 -0.84158 -0.83884 -0.83529 -0.78267 -0.71439 -0.70959 -0.69887 -0.68978 -0.67515 -0.65695 -0.63147 -0.62431 -0.59297 -0.56917 -0.55698 -0.54624 -0.53810 -0.53456 -0.53167 -0.51946 -0.51256 -0.50990 -0.50475 -0.49630 -0.49047 -0.46947 -0.46395 -0.45578 -0.43566 -0.42935 -0.42556 -0.42137 -0.39671 -0.38311 -0.35161 -0.34687 -0.33785 -0.33609 -0.33248 -0.30744 0.00905 0.05387 0.05615 0.06002 0.07345 0.15043 0.15598 0.16202 0.17447 0.18100 0.18436 0.19939 0.20375 0.20926 0.21682 0.21943 0.23828 0.24051 0.24824 0.25401 0.26323 0.28098 0.28862 0.30681 0.32177 0.33461 0.34338 0.35897 0.36176 0.36992 0.37341 0.37919 0.39037 0.39722 0.40432 0.41438 0.42872 0.43537 0.45781 0.46539 0.48965 0.49181 0.49588 0.50418 0.51400 0.52020 0.53201 0.53663 0.54584 0.54963 0.55241 0.55774 0.56724 0.57183 0.57783 0.58033 0.58739 0.60650 0.61464 0.62368 0.62961 0.63989 0.64971 0.65356 0.66558 0.66947 0.68142 0.69255 0.70270 0.71130 0.71593 0.72556 0.73123 0.73780 0.73888 0.74816 0.75229 0.75533 0.76439 0.77035 0.77428 0.77845 0.78684 0.79138 0.80117 0.80634 0.81494 0.81889 0.83080 0.83532 0.84099 0.84175 0.85676 0.86514 0.88048 0.88928 0.90093 0.90448 0.91719 0.92181 0.92967 0.94774 0.99352 0.99816 1.01680 1.02702 1.03939 1.09036 1.11000 1.12390 1.13463 1.14089 1.15786 1.16726 1.19453 1.20608 1.21541 1.23894 1.27183 1.27800 1.28644 1.29281 1.31376 1.32946 1.33122 1.33936 1.34471 1.35472 1.36209 1.36722 1.37439 1.37924 1.38999 1.39622 1.40286 1.41877 1.43473 1.47191 1.51124 1.54201 1.57307 1.58983 1.60886 1.62913 1.65399 1.67538 1.71028 1.74350 1.75359 1.76198 1.77040 1.77972 1.78459 1.79811 1.80742 1.81598 1.81749 1.82597 1.83280 1.83940 1.84256 1.84598 1.84765 1.84956 1.86450 1.87273 1.88009 1.88820 1.89577 1.90727 1.92744 1.93147 1.95647 1.96663 1.96986 1.98756 2.00528 2.02544 2.03221 2.03972 2.05234 2.06583 2.07044 2.07243 2.07565 2.07995 2.09205 2.11242 2.13445 2.16135 2.17978 2.19068 2.19345 2.20029 2.20828 2.23354 2.23642 2.23938 2.25197 2.26767 2.27970 2.30623 2.31891 2.35067 2.36910 2.38576 2.38836 2.39302 2.39683 2.40248 2.40764 2.41596 2.42912 2.43641 2.43685 2.45346 2.52339 2.54040 2.55867 2.60018 2.60932 2.63749 2.66036 2.67374 2.69380 2.70164 2.71054 2.71219 2.73106 2.73472 2.75174 2.77411 2.81011 2.82016 2.82233 2.82366 2.82579 2.84367 2.85205 2.95319 2.96042 2.96386 2.97068 2.97658 3.00967 3.02475 3.03466 3.10204 3.10699 3.13258 3.18630 3.20646 3.22434 3.23572 3.27835 3.29289 3.34219 3.37201 3.47172 3.51584 3.62951 3.71790 3.72442 3.79698 3.86019 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 N H C O C C C C C H C H C H H H C C C C H C H C H H H C H C O H -0.225905 0.170643 0.228742 -0.272804 -0.043582 0.024837 -0.061569 -0.047465 -0.038227 0.037242 -0.037838 0.033473 -0.033523 0.045023 0.045000 0.046930 -0.000720 -0.064868 -0.063549 -0.034060 0.038699 -0.034607 0.033618 -0.033886 0.047008 0.047142 0.048557 -0.024458 0.056805 0.194487 -0.286250 0.205105 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 11 13 17 18 19 20 22 24 28 30 31 N C O C C C C C C C C C C C C C C C O -0.055262 0.228742 -0.272804 -0.043582 0.024837 -0.024327 -0.013992 0.006796 0.007163 0.013407 -0.000720 -0.026169 -0.029931 0.012948 0.012534 0.014670 0.032348 0.194487 -0.081145 0.00000 301.969 22.286 191.394 52.932 -5.747 217.441 227.735 9.547 168.232 40.666 -2.741 198.839 -5.8686 -0.0006 -0.0004 -0.0003 4.1510 4.7124 30.5877 35.1608 39.1587 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 30.3586 35.0269 39.0501 68.0054 97.4018 142.4603 186.9485 238.0763 252.6975 292.8188 340.5880 350.6944 377.0726 403.6656 418.9500 420.9244 427.0650 433.6553 480.3609 534.1277 551.3576 612.0797 632.6259 633.3552 650.6821 669.5897 691.6046 723.2135 729.4210 768.7344 785.8947 798.6682 822.1176 878.8568 882.4018 884.1178 924.6494 966.3097 969.9247 997.2713 1009.0844 1020.1581 1021.5643 1024.0324 1027.5291 1045.9142 1048.3235 1061.2327 1065.9386 1101.2739 1109.9363 1131.9923 1163.9138 1167.2219 1170.9294 1187.8367 1197.0361 1224.1148 1254.3129 1300.7304 1328.4282 1333.6769 1349.2538 1367.2571 1370.3264 1387.2491 1460.3558 1488.0027 1489.2769 1535.5125 1543.3381 1663.3568 1673.9734 1692.5530 1694.2645 1743.4985 1851.5446 3202.7003 3204.9430 3209.1615 3212.9008 3217.1251 3220.6362 3226.3188 3227.0333 3231.1921 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