Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 356.31259999999975 AuxInfo=1/0/N:21,20,16,25,22,23,26,17,18,24,15,7,8,12,9,10,27,11,13,19,14,6,4,5,3,2,1/E:(5,6)(8,9)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3/rA:58nSOONNCCCCCCCC3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s2s6;s4;s5;s3s5;s12;s14;s13;s13;s1s15;s2;s16;s17;s18;s19;s22s23;s24;s1s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s3;/rC:-3.0909,.7717,-.437;2.6037,-2.8323,.0322;3.4653,-.9685,-1.372;-1.6493,-1.7619,.4678;1.9857,.2643,-.124;1.1286,-.9134,.3428;.1459,-.4357,1.4274;.3394,-1.4174,-.8754;-.9673,-1.4461,1.6966;-.7641,-2.3898,-.4836;1.9977,-1.9945,1.0001;-2.9481,-2.3963,.6067;1.5863,1.6008,.2743;2.9906,.1571,-.9672;-3.9006,-1.9512,-.5013;3.7209,1.3366,-1.5286;.6398,2.287,-.471;2.1427,2.1575,1.4122;-4.2604,-.4961,-.453;3.4075,-3.8704,.5847;5.0351,1.569,-.7751;.2491,3.5522,-.0658;1.7473,3.426,1.8104;-5.5164,.0292,-.4528;.8014,4.1214,1.0734;-5.5411,1.451,-.4438;-4.2949,1.9861,-.4433;.6831,-.2103,2.3518;-.3423,.4788,1.103;-.1331,-.5527,-1.344;.9978,-1.8781,-1.6104;-.5855,-2.3477,2.2077;-1.6738,-.9782,2.3821;-1.3227,-2.6526,-1.3816;-.3368,-3.3309,-.0938;1.3677,-2.6107,1.6424;2.7617,-1.5239,1.6303;-2.8679,-3.4929,.6126;-3.3691,-2.1035,1.5696;-3.4696,-2.1991,-1.4756;-4.8246,-2.527,-.4268;3.9335,1.0861,-2.568;3.1037,2.2284,-1.5075;.2085,1.8359,-1.3557;2.8745,1.6021,1.9855;3.8072,-4.4415,-.2481;2.7922,-4.5184,1.2106;4.2256,-3.4544,1.1771;4.8527,1.8567,.2601;5.5867,2.3754,-1.2535;5.6595,.6768,-.7887;-.4886,4.0938,-.6426;2.1791,3.8683,2.6981;-6.4052,-.5869,-.4662;.4935,5.11,1.3866;-6.4466,2.04,-.4354;-4.0216,3.029,-.4249;3.1319,-1.7981,-.8966; Method Hartree-Fock(GTOs) IntName Sufentanil_OProt_1 HFTyp RHF Charge 1 Mult 1 NEL 208 Dim 1282 ENuc 2861.8452241530 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 5.901e-06 Time for diagonalization 0.352 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.195 sec Total time needed 0.559 sec 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 356.31259999999975 AuxInfo=1/0/N:21,20,16,25,22,23,26,17,18,24,15,7,8,12,9,10,27,11,13,19,14,6,4,5,3,2,1/E:(5,6)(8,9)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3/rA:58nSOONNCCCCCCCC3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s2s6;s4;s5;s3s5;s12;s14;s13;s13;s1s15;s2;s16;s17;s18;s19;s22s23;s24;s1s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s3;/rC:-3.0909,.7717,-.437;2.6037,-2.8323,.0322;3.4653,-.9685,-1.372;-1.6493,-1.7619,.4678;1.9857,.2643,-.124;1.1286,-.9134,.3428;.1459,-.4357,1.4274;.3394,-1.4174,-.8754;-.9673,-1.4461,1.6966;-.7641,-2.3898,-.4836;1.9977,-1.9945,1.0001;-2.9481,-2.3963,.6067;1.5863,1.6008,.2743;2.9906,.1571,-.9672;-3.9006,-1.9512,-.5013;3.7209,1.3366,-1.5286;.6398,2.287,-.471;2.1427,2.1575,1.4122;-4.2604,-.4961,-.453;3.4075,-3.8704,.5847;5.0351,1.569,-.7751;.2491,3.5522,-.0658;1.7473,3.426,1.8104;-5.5164,.0292,-.4528;.8014,4.1214,1.0734;-5.5411,1.451,-.4438;-4.2949,1.9861,-.4433;.6831,-.2103,2.3518;-.3423,.4788,1.103;-.1331,-.5527,-1.344;.9978,-1.8781,-1.6104;-.5855,-2.3477,2.2077;-1.6738,-.9782,2.3821;-1.3227,-2.6526,-1.3816;-.3368,-3.3309,-.0938;1.3677,-2.6107,1.6424;2.7617,-1.5239,1.6303;-2.8679,-3.4929,.6126;-3.3691,-2.1035,1.5696;-3.4696,-2.1991,-1.4756;-4.8246,-2.527,-.4268;3.9335,1.0861,-2.568;3.1037,2.2284,-1.5075;.2085,1.8359,-1.3557;2.8745,1.6021,1.9855;3.8072,-4.4415,-.2481;2.7922,-4.5184,1.2106;4.2256,-3.4544,1.1771;4.8527,1.8567,.2601;5.5867,2.3754,-1.2535;5.6595,.6768,-.7887;-.4886,4.0938,-.6426;2.1791,3.8683,2.6981;-6.4052,-.5869,-.4662;.4935,5.11,1.3866;-6.4466,2.04,-.4354;-4.0216,3.029,-.4249;3.1319,-1.7981,-.8966; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 3400 pal nprocs 8 356.31259999999975 AuxInfo=1/0/N:21,20,16,25,22,23,26,17,18,24,15,7,8,12,9,10,27,11,13,19,14,6,4,5,3,2,1/E:(5,6)(8,9)(12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3,21.3/rA:58nSOONNCCCCCCCC3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s2s6;s4;s5;s3s5;s12;s14;s13;s13;s1s15;s2;s16;s17;s18;s19;s22s23;s24;s1s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s3;/rC:-3.0909,.7717,-.437;2.6037,-2.8323,.0322;3.4653,-.9685,-1.372;-1.6493,-1.7619,.4678;1.9857,.2643,-.124;1.1286,-.9134,.3428;.1459,-.4357,1.4274;.3394,-1.4174,-.8754;-.9673,-1.4461,1.6966;-.7641,-2.3898,-.4836;1.9977,-1.9945,1.0001;-2.9481,-2.3963,.6067;1.5863,1.6008,.2743;2.9906,.1571,-.9672;-3.9006,-1.9512,-.5013;3.7209,1.3366,-1.5286;.6398,2.287,-.471;2.1427,2.1575,1.4122;-4.2604,-.4961,-.453;3.4075,-3.8704,.5847;5.0351,1.569,-.7751;.2491,3.5522,-.0658;1.7473,3.426,1.8104;-5.5164,.0292,-.4528;.8014,4.1214,1.0734;-5.5411,1.451,-.4438;-4.2949,1.9861,-.4433;.6831,-.2103,2.3518;-.3423,.4788,1.103;-.1331,-.5527,-1.344;.9978,-1.8781,-1.6104;-.5855,-2.3477,2.2077;-1.6738,-.9782,2.3821;-1.3227,-2.6526,-1.3816;-.3368,-3.3309,-.0938;1.3677,-2.6107,1.6424;2.7617,-1.5239,1.6303;-2.8679,-3.4929,.6126;-3.3691,-2.1035,1.5696;-3.4696,-2.1991,-1.4756;-4.8246,-2.527,-.4268;3.9335,1.0861,-2.568;3.1037,2.2284,-1.5075;.2085,1.8359,-1.3557;2.8745,1.6021,1.9855;3.8072,-4.4415,-.2481;2.7922,-4.5184,1.2106;4.2256,-3.4544,1.1771;4.8527,1.8567,.2601;5.5867,2.3754,-1.2535;5.6595,.6768,-.7887;-.4886,4.0938,-.6426;2.1791,3.8683,2.6981;-6.4052,-.5869,-.4662;.4935,5.11,1.3866;-6.4466,2.04,-.4354;-4.0216,3.029,-.4249;3.1319,-1.7981,-.8966; 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749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 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153.5334 153.6535 154.1025 154.3070 154.5252 154.7650 154.9791 155.1574 155.2787 155.7514 155.8689 155.9557 156.2311 156.3371 156.4171 156.7479 156.8726 157.1955 157.5384 157.6132 157.6974 157.9746 158.3627 158.3962 158.5703 158.9171 159.1265 159.3978 159.4616 159.5591 159.8747 160.2806 160.5158 160.7859 161.0183 161.2058 161.3032 161.7181 161.8814 161.9880 162.2500 162.5859 162.8250 162.9215 163.1698 163.4800 163.6873 163.7664 164.0290 164.4131 164.5775 164.8881 165.1426 165.3835 165.7087 166.4052 166.6264 167.0718 167.5387 167.9473 168.3745 169.1017 169.4308 170.3387 170.8520 172.1564 173.2064 173.6331 174.3908 174.6804 174.9289 176.0810 176.3068 176.5752 177.3973 178.0660 178.7502 179.1196 180.2659 181.3550 184.6265 187.3189 190.5425 191.6333 195.8898 197.0782 197.4348 197.9997 199.4466 199.8424 201.1625 203.7306 205.3989 206.3515 207.1372 211.4318 215.3958 217.2088 217.6343 227.3972 261.4387 277.0657 278.8293 579.1727 639.1879 650.4336 651.9620 652.9084 656.1098 659.2711 660.2507 662.1788 662.9115 663.2340 664.0836 664.5656 665.2051 666.6887 667.6915 669.0838 669.6264 669.8161 670.8037 671.1094 672.3803 683.2716 935.2490 941.3886 1243.3790 1252.1030 1.0000000 0 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.034216 -0.361688 -0.388815 -0.203954 -0.093700 0.393543 -0.140391 -0.193651 -0.108180 -0.093187 -0.082639 -0.079161 0.152400 0.491886 -0.049060 -0.075568 -0.256135 -0.268996 0.047019 -0.029610 -0.233188 -0.039260 -0.053835 -0.205405 -0.078556 -0.098648 -0.171004 0.102000 0.094194 0.078097 0.096435 0.065299 0.090093 0.088951 0.074649 0.104410 0.107617 0.074898 0.079478 0.063841 0.094427 0.117038 0.103487 0.115672 0.117149 0.105437 0.087652 0.085792 0.071890 0.100501 0.094889 0.123843 0.125503 0.097353 0.126622 0.108629 0.090750 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C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 15.9658 8.3617 8.3888 7.2040 7.0937 5.6065 6.1404 6.1937 6.1082 6.0932 6.0826 6.0792 5.8476 5.5081 6.0491 6.0756 6.2561 6.2690 5.9530 6.0296 6.2332 6.0393 6.0538 6.2054 6.0786 6.0986 6.1710 0.8980 0.9058 0.9219 0.9036 0.9347 0.9099 0.9110 0.9254 0.8956 0.8924 0.9251 0.9205 0.9362 0.9056 0.8830 0.8965 0.8843 0.8829 0.8946 0.9123 0.9142 0.9281 0.8995 0.9051 0.8762 0.8745 0.9026 0.8734 0.8914 0.9092 0.7010 16.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0342 -0.3617 -0.3888 -0.2040 -0.0937 0.3935 -0.1404 -0.1937 -0.1082 -0.0932 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0.9980 1.0020 1.0074 1.0104 1.0157 1.0165 1.0135 1.0119 1.0254 1.0161 0.9968 0.9954 0.9903 1.0057 1.0049 1.0072 1.0076 1.0076 1.0180 1.0054 1.0087 1.0180 1.0499 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1987 1.2749 0.9002 0.8746 0.2179 1.3372 0.7931 0.9320 0.9189 0.9133 0.8035 0.7191 1.5084 0.9190 0.9913 0.9074 0.9425 1.0195 1.0034 0.9342 1.0179 1.0103 1.0415 1.0087 1.0137 1.0307 1.0114 1.0241 0.9286 1.0136 1.0112 1.4425 1.4159 -0.1005 0.9523 0.8592 1.0459 1.0156 0.9018 0.9908 1.0191 1.5052 0.9858 1.5046 0.9896 1.7008 0.9963 0.9972 0.9971 0.9967 1.0001 1.0048 1.4571 0.9661 1.4784 0.9587 1.2654 0.9601 0.9640 1.7686 0.9763 0.9633 0 18 0 26 1 10 1 19 1 57 2 13 2 57 3 8 3 9 3 11 4 5 4 12 4 13 5 6 5 7 5 10 6 8 6 27 6 28 7 9 7 29 7 30 8 31 8 32 9 33 9 34 10 35 10 36 11 14 11 37 11 38 12 16 12 17 12 21 13 15 14 18 14 39 14 40 15 20 15 41 15 42 16 21 16 43 17 22 17 44 18 23 19 45 19 46 19 47 20 48 20 49 20 50 21 24 21 51 22 24 22 52 23 25 23 53 24 54 25 26 25 55 26 56 -1507.491596025 -1512.307523680 0.010529638 DLPNO BASED -0.216025181 -5.031952837 -1512.307523680 -1512.523548862 -1512.523548861622 12.68627 -9.49699 3.18928 -10.96474 10.37729 -0.58746 4.36830 -3.75092 0.61738 3.30117 8.39092