Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 305.22906099999983 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,17.4,18.1/rA:31nSS1P4OOO1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;;s1s7;s6s7s10;s9s10;s10;s13;s14;s15s16;s4;s5;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.8289,-1.9466,-.5946;-3.6397,.6361,-1.5277;-2.1382,.1038,-.4555;-.739,.8059,-.8076;-2.2007,.3341,1.1201;.4311,-.3805,2.4167;.6768,-1.5084,.4531;1.3061,-1.7655,-.7095;2.2881,-1.0922,-1.0703;2.1422,.2842,.9204;-.5166,-2.2962,.6366;1.023,-.5223,1.3628;2.7368,-.0357,-.2989;2.6059,1.3657,1.6682;3.8067,.7221,-.7777;3.6593,2.1143,1.187;4.2586,1.7916,-.0348;-.33,.9679,-2.1692;-2.1803,1.6604,1.6729;-.2895,-3.3526,.5023;-.8972,-2.1551,1.6414;2.1412,1.6146,2.6124;4.261,.4639,-1.7248;4.0251,2.9573,1.757;5.0833,2.3884,-.4;.6697,1.393,-2.1467;-.999,1.647,-2.6957;-.3019,.0126,-2.6946;-2.3979,1.557,2.7318;-2.9427,2.2878,1.2109;-1.2024,2.1226,1.5487; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1069 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 790 ENuc 2018.4544445137 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.035e-06 Time for diagonalization 0.250 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.471 sec 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 305.22906099999983 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,17.4,18.1/rA:31nSS1P4OOO1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;;s1s7;s6s7s10;s9s10;s10;s13;s14;s15s16;s4;s5;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.8289,-1.9466,-.5946;-3.6397,.6361,-1.5277;-2.1382,.1038,-.4555;-.739,.8059,-.8076;-2.2007,.3341,1.1201;.4311,-.3805,2.4167;.6768,-1.5084,.4531;1.3061,-1.7655,-.7095;2.2881,-1.0922,-1.0703;2.1422,.2842,.9204;-.5166,-2.2962,.6366;1.023,-.5223,1.3628;2.7368,-.0357,-.2989;2.6059,1.3657,1.6682;3.8067,.7221,-.7777;3.6593,2.1143,1.187;4.2586,1.7916,-.0348;-.33,.9679,-2.1692;-2.1803,1.6604,1.6729;-.2895,-3.3526,.5023;-.8972,-2.1551,1.6414;2.1412,1.6146,2.6124;4.261,.4639,-1.7248;4.0251,2.9573,1.757;5.0833,2.3884,-.4;.6697,1.393,-2.1467;-.999,1.647,-2.6957;-.3019,.0126,-2.6946;-2.3979,1.557,2.7318;-2.9427,2.2878,1.2109;-1.2024,2.1226,1.5487; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 305.22906099999983 AuxInfo=1/0/N:18,19,16,17,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,17.4,18.1/rA:31nSS1P4OOO1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;;s1s7;s6s7s10;s9s10;s10;s13;s14;s15s16;s4;s5;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.8289,-1.9466,-.5946;-3.6397,.6361,-1.5277;-2.1382,.1038,-.4555;-.739,.8059,-.8076;-2.2007,.3341,1.1201;.4311,-.3805,2.4167;.6768,-1.5084,.4531;1.3061,-1.7655,-.7095;2.2881,-1.0922,-1.0703;2.1422,.2842,.9204;-.5166,-2.2962,.6366;1.023,-.5223,1.3628;2.7368,-.0357,-.2989;2.6059,1.3657,1.6682;3.8067,.7221,-.7777;3.6593,2.1143,1.187;4.2586,1.7916,-.0348;-.33,.9679,-2.1692;-2.1803,1.6604,1.6729;-.2895,-3.3526,.5023;-.8972,-2.1551,1.6414;2.1412,1.6146,2.6124;4.261,.4639,-1.7248;4.0251,2.9573,1.757;5.0833,2.3884,-.4;.6697,1.393,-2.1467;-.999,1.647,-2.6957;-.3019,.0126,-2.6946;-2.3979,1.557,2.7318;-2.9427,2.2878,1.2109;-1.2024,2.1226,1.5487; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1802 GEPOL Volume 2145.7171 GEPOL Surface-area 1120.3544 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1916.11648587 2018.45444451 -3934.57093038 -6649.61682715 2715.04589677 -0.03337760 -3826.96406871 1910.84758284 2.00275736 82.000091051091 82.000091051091 164.000182102182 -128.384943606897 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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61.2165 61.5887 61.9602 62.2786 62.7228 63.0302 63.2783 63.5070 64.0449 64.5182 64.7634 64.8505 65.0440 65.2938 65.5294 65.9440 66.1729 66.5984 66.7463 66.9921 67.1978 67.6132 68.0823 68.3352 68.7287 68.9952 69.5108 69.6549 70.1944 70.4649 71.0886 71.1987 71.5507 71.7931 71.9645 72.3016 72.8928 73.2619 73.6991 73.9378 74.2726 74.5674 74.9270 75.5749 75.8450 76.0610 76.2556 76.3622 76.8346 77.0764 77.2576 77.4462 77.6078 78.1526 78.3351 78.4857 78.7662 78.8503 79.0125 79.2182 79.2755 79.7437 80.2337 80.4283 80.5628 80.7878 81.1784 81.4050 81.4605 82.0968 82.1832 82.3136 82.3649 82.6065 82.8779 83.0023 83.2407 83.4591 83.5511 83.6804 83.7818 84.1234 84.2425 84.6805 84.9480 85.0732 85.2711 85.3769 85.8392 86.0373 86.0862 86.2545 86.3416 86.6572 87.1513 87.1809 87.4152 87.5070 88.0279 88.2749 88.4697 88.5428 88.7353 89.0333 89.1047 89.5015 89.6523 90.2693 90.4149 90.4951 90.8007 91.1090 91.3912 91.7056 91.8911 92.3224 92.6677 93.1821 93.2027 93.5992 93.9468 93.9929 94.2571 94.3500 94.5772 94.6115 94.8189 95.0132 95.1299 95.6228 95.7838 96.2188 96.6127 96.7147 97.0424 97.0927 97.3604 97.5632 97.5988 98.1907 98.3218 98.4288 98.7343 99.1609 99.3318 99.7847 100.2661 100.6869 100.8228 101.0815 101.2621 101.2947 101.4396 101.5553 101.8230 102.0357 102.2419 102.4793 102.6709 102.9431 103.3397 103.4527 103.6953 104.2066 104.3856 104.7667 105.3162 105.4202 105.6806 106.1273 106.2774 106.5186 106.7750 106.9383 107.0554 107.2081 107.3779 107.6346 107.9506 108.2401 108.4458 108.8309 108.9957 109.7568 109.9019 109.9402 110.4834 110.7426 111.6386 112.1728 112.5301 112.7401 112.9396 112.9990 113.3134 113.4633 113.5294 113.6457 113.8611 114.6044 114.7019 115.2628 115.3372 115.7456 116.2127 116.4045 116.8175 117.0922 117.3388 117.4685 117.5906 117.7420 118.0041 118.2778 118.4765 118.7609 118.8080 119.0738 119.4657 119.7047 119.9757 120.2116 120.5884 121.0561 121.2776 121.9213 123.3986 123.7434 123.9608 124.6447 125.1028 125.2380 125.9553 126.4310 126.7066 126.7462 126.8566 127.1482 127.7227 127.9997 128.6033 129.1942 129.3636 129.7398 130.4623 130.9990 131.0972 131.3132 131.9987 132.3604 132.5687 132.7055 133.0636 133.3107 133.7161 134.3414 134.4757 134.8844 135.7225 136.8381 137.0668 137.2116 137.2978 137.3758 137.5266 137.6150 138.3661 138.7910 139.0426 139.4520 139.6645 139.8197 140.1256 140.5398 140.8953 141.0851 141.5178 142.0393 142.2863 142.7689 142.8352 143.1661 143.5538 143.8748 144.2234 144.9485 145.2914 145.4107 145.7904 146.2877 146.3228 146.7899 147.1995 147.3263 147.3949 147.4649 147.7374 148.1317 148.2955 148.4899 149.1233 149.4376 150.3182 151.1054 151.5265 151.8865 152.3475 153.2185 153.3450 153.7350 154.5410 154.7294 154.9438 155.0093 155.1274 155.4124 155.6807 156.1808 156.5716 156.8584 158.9902 159.0489 159.5802 160.3494 161.3112 162.7792 162.8814 163.1272 163.4774 165.0043 165.8779 166.2042 166.5635 167.7860 168.2080 168.6865 168.8960 169.5715 169.8405 170.6533 171.5783 173.3246 176.6490 177.5352 178.7509 180.6578 182.7945 183.0231 183.1995 184.1652 184.4341 185.1993 186.0721 186.4443 187.2387 187.4736 188.0209 188.9137 189.3280 189.4448 189.9435 190.6585 191.3295 191.7559 192.1120 194.5556 195.3069 196.5432 196.8640 197.7127 198.4639 199.5764 201.0459 202.7531 210.8555 219.3379 230.3367 245.8075 246.4962 247.1343 255.7338 259.7076 261.0574 432.7030 523.4519 528.4051 621.0037 632.0957 634.7860 635.4139 635.9110 637.9324 643.1215 643.7986 644.7965 657.7191 877.6103 886.3835 897.1607 1200.5828 1200.8452 1203.2665 -0.0000000 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.138992 -0.430592 0.608645 -0.322056 -0.338718 -0.497456 0.072610 -0.110819 -0.141004 0.064609 -0.035021 0.317126 0.022394 -0.141330 -0.171440 -0.119594 -0.102455 -0.126240 -0.112875 0.167105 0.148634 0.152832 0.146766 0.167690 0.166292 0.129616 0.131084 0.121720 0.133800 0.118142 0.119530 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 16.1390 16.4306 14.3914 8.3221 8.3387 8.4975 6.9274 7.1108 7.1410 5.9354 6.0350 5.6829 5.9776 6.1413 6.1714 6.1196 6.1025 6.1262 6.1129 0.8329 0.8514 0.8472 0.8532 0.8323 0.8337 0.8704 0.8689 0.8783 0.8662 0.8819 0.8805 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1390 -0.4306 0.6086 -0.3221 -0.3387 -0.4975 0.0726 -0.1108 -0.1410 0.0646 -0.0350 0.3171 0.0224 -0.1413 -0.1714 -0.1196 -0.1025 -0.1262 -0.1129 0.1671 0.1486 0.1528 0.1468 0.1677 0.1663 0.1296 0.1311 0.1217 0.1338 0.1181 0.1195 2.2873 2.0523 5.4424 2.0450 2.0812 2.0103 3.2366 2.8132 2.9676 3.4421 3.9007 4.2149 3.9890 3.9425 3.9996 3.9243 3.9225 3.8387 3.8360 0.9995 1.0270 1.0167 1.0158 0.9878 0.9862 0.9865 1.0059 0.9919 0.9873 1.0038 0.9911 2.2873 2.0523 5.4424 2.0450 2.0812 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